35SPH1-194-922 CONCORD 4.0.7 3D 1.00000 ... 36 38 0 0 1 0 1 -1.1926 0.0000 -0.8593 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 1.4149 C 0 0 0 0 0 0 -0.9761 0.0000 2.4185 C 0 0 0 0 0 0 -0.6003 0.0000 3.7048 N 0 0 0 0 0 0 0.6946 0.0000 4.0489 C 0 0 0 0 0 0 1.6512 0.0000 3.1104 N 0 0 0 0 0 0 1.3442 0.0000 1.8061 C 0 0 0 0 0 0 2.1011 0.0000 0.6105 N 0 0 0 0 0 0 1.2616 0.0000 -0.4209 C 0 0 0 0 0 0 1.6104 0.0000 -1.6213 O 0 0 0 0 0 0 3.5685 0.0000 0.5233 C 0 0 1 0 0 0 4.1363 1.2249 1.2640 C 0 0 1 0 0 0 5.4199 0.6787 1.9163 C 0 0 1 0 0 0 5.4534 -0.8078 1.5158 C 0 0 2 0 0 0 4.0958 -1.1374 1.2111 O 0 0 0 0 0 0 6.0061 -1.6817 2.6408 C 0 0 0 0 0 0 7.3509 -1.2914 2.9308 O 0 0 0 0 0 0 6.5734 1.3649 1.4229 O 0 0 0 0 0 0 4.4334 2.2858 0.3523 O 0 0 0 0 0 0 -2.3367 0.0000 2.0803 N 0 0 0 0 0 0 0.9703 0.0000 5.0931 H 0 0 0 0 0 0 -1.4869 1.0257 -1.0713 H 0 0 0 0 0 0 -2.0062 -0.5128 -0.3505 H 0 0 0 0 0 0 -0.9676 -0.5128 -1.7920 H 0 0 0 0 0 0 3.9129 0.0000 -0.5087 H 0 0 0 0 0 0 6.1084 -0.9790 0.6641 H 0 0 0 0 0 0 5.3812 0.7876 2.9981 H 0 0 0 0 0 0 3.4380 1.5864 2.0159 H 0 0 0 0 0 0 -3.0095 -0.4373 2.6936 H 0 0 0 0 0 0 -2.6440 0.4373 1.2234 H 0 0 0 0 0 0 3.9556 3.0950 0.5929 H 0 0 0 0 0 0 5.3927 -1.5580 3.5309 H 0 0 0 0 0 0 5.9899 -2.7246 2.3313 H 0 0 0 0 0 0 7.0697 1.7763 2.1478 H 0 0 0 0 0 0 7.7241 -1.8333 3.6436 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 27 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 36 1 0 0 0 19 35 1 0 0 0 20 32 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > SPH1-194-922 > (NSC127521) NationalCancerInstitute > (NSC127521) NSC127521 > (NSC127521) 35 > (NSC127521) 35SPH1-194-922 NationalCancerInstitute > (NSC127521) RO5: 1 RO3: 0 LeadLike: 0 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.750705 $$$$ 35SPH1-095-507 CONCORD 4.0.7 3D 1.00000 ... 33 34 0 0 1 0 1 -1.2957 0.0000 -0.7753 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.1749 0.0000 2.0445 N 0 0 0 0 0 0 2.3489 0.0000 1.4196 C 0 0 0 0 0 0 3.4062 0.0000 2.0865 O 0 0 0 0 0 0 2.4102 0.0000 0.0209 N 0 0 0 0 0 0 1.3042 0.0000 -0.6995 C 0 0 0 0 0 0 1.3625 0.0000 -2.0682 N 0 0 0 0 0 0 1.1374 0.0000 3.5140 C 0 0 1 0 0 0 0.3512 1.2249 4.0170 C 0 0 1 0 0 0 -0.4075 0.6787 5.2407 C 0 0 1 0 0 0 -0.0113 -0.8078 5.3080 C 0 0 2 0 0 0 0.4074 -1.1374 3.9811 O 0 0 0 0 0 0 -1.1791 -1.6817 5.7633 C 0 0 0 0 0 0 -1.5820 -1.2914 7.0787 O 0 0 0 0 0 0 -0.0137 1.3649 6.4319 O 0 0 0 0 0 0 1.2345 2.2858 4.3903 O 0 0 0 0 0 0 -0.9397 0.0000 1.8722 H 0 0 0 0 0 0 -1.6069 1.0257 -0.9616 H 0 0 0 0 0 0 -2.0630 -0.5128 -0.1993 H 0 0 0 0 0 0 -1.1507 -0.5128 -1.7238 H 0 0 0 0 0 0 2.2007 0.4761 -2.3695 H 0 0 0 0 0 0 0.5529 0.4761 -2.4397 H 0 0 0 0 0 0 2.1365 0.0000 3.9447 H 0 0 0 0 0 0 0.7817 -0.9790 6.0329 H 0 0 0 0 0 0 -1.4821 0.7876 5.1104 H 0 0 0 0 0 0 -0.3387 1.5864 3.2575 H 0 0 0 0 0 0 1.0352 3.0950 3.8939 H 0 0 0 0 0 0 -2.0139 -1.5580 5.0766 H 0 0 0 0 0 0 -0.8693 -2.7246 5.7734 H 0 0 0 0 0 0 -0.7780 1.7763 6.8649 H 0 0 0 0 0 0 -2.3239 -1.8333 7.3901 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 33 1 0 0 0 17 32 1 0 0 0 18 29 1 0 0 0 M END > SPH1-095-507 > (NSC96372) NationalCancerInstitute > (NSC96372) NSC96372 > (NSC96372) 35 > (NSC96372) 35SPH1-095-507 NationalCancerInstitute > (NSC96372) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.743868 $$$$ 25SPH1-193-229 CONCORD 4.0.7 3D 1.00000 ... 30 31 0 0 1 0 1 -0.6374 1.1677 -0.5243 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 1.5399 C 0 0 2 0 0 0 1.5110 0.0000 -0.2972 C 0 0 2 0 0 0 1.1782 -0.7184 1.9146 O 0 0 0 0 0 0 -1.1915 -0.7018 2.0385 N 0 0 0 0 0 0 1.7939 -0.9951 -1.2844 O 0 0 0 0 0 0 2.2316 -0.3700 1.0124 C 0 0 1 0 0 0 -2.0409 -0.0709 2.8443 C 0 0 0 0 0 0 -1.4196 -2.0015 1.6700 C 0 0 0 0 0 0 3.2098 -1.5266 0.8120 C 0 0 0 0 0 0 -1.8181 1.1149 3.1709 O 0 0 0 0 0 0 -3.1818 -0.7202 3.3307 N 0 0 0 0 0 0 -2.4937 -2.6754 2.1031 C 0 0 0 0 0 0 4.2184 -1.1409 -0.1254 O 0 0 0 0 0 0 -3.4381 -1.9721 2.9997 C 0 0 0 0 0 0 -4.5547 -2.6069 3.4760 N 0 0 0 0 0 0 0.0578 1.0218 1.9090 H 0 0 0 0 0 0 2.8285 0.4571 1.3909 H 0 0 0 0 0 0 -0.4850 -0.8884 -0.3989 H 0 0 0 0 0 0 1.8143 0.9999 -0.6003 H 0 0 0 0 0 0 -1.3635 0.9289 -1.1215 H 0 0 0 0 0 0 -0.7168 -2.4946 1.0148 H 0 0 0 0 0 0 -2.6650 -3.6999 1.8071 H 0 0 0 0 0 0 2.2134 -0.6009 -2.0651 H 0 0 0 0 0 0 2.6735 -2.3934 0.4316 H 0 0 0 0 0 0 3.6753 -1.7768 1.7631 H 0 0 0 0 0 0 4.8527 -1.8605 -0.2693 H 0 0 0 0 0 0 -4.7951 -2.2309 4.3821 H 0 0 0 0 0 0 -4.3693 -3.5962 3.5605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 3 18 1 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 4 21 1 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 7 25 1 0 0 0 8 11 1 0 0 0 8 19 1 0 0 0 9 12 2 0 0 0 9 13 1 0 0 0 10 14 2 0 0 0 10 23 1 0 0 0 11 15 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 13 16 2 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > SPH1-193-229 > (855855) Sigma_Aldrich_Family > (855855) 855855 > (855855) 25 > (855855) 25SPH1-193-229 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) 25SPH1-194-783 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (855855) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2004 SIGMA-ALDRICH CO. > 855855 > 85,585-5 > ALDRICH > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.740791 $$$$ 35SPH1-219-569 CONCORD 4.0.7 3D 1.00000 ... 33 35 0 0 1 0 1 -0.7299 -1.2175 -0.5652 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 1.5399 C 0 0 2 0 0 0 1.4608 0.1761 1.9943 C 0 0 1 0 0 0 2.1256 0.6390 0.6845 C 0 0 2 0 0 0 1.3844 0.0000 -0.3580 O 0 0 0 0 0 0 3.5247 0.1891 0.6495 N 0 0 0 0 0 0 3.8051 -1.1474 0.7579 C 0 0 0 0 0 0 5.0720 -1.5829 0.7287 C 0 0 0 0 0 0 6.1584 -0.5893 0.5771 C 0 0 0 0 0 0 5.8380 0.6872 0.4764 N 0 0 0 0 0 0 4.4967 1.0866 0.5130 C 0 0 0 0 0 0 4.2097 2.2994 0.4164 O 0 0 0 0 0 0 7.4692 -0.9862 0.5419 N 0 0 0 0 0 0 5.0429 -2.9764 0.8594 N 0 0 0 0 0 0 3.7815 -3.3511 0.9633 C 0 0 0 0 0 0 2.9870 -2.2366 0.9036 N 0 0 0 0 0 0 3.1114 -5.3081 1.1813 I 0 0 0 0 0 0 1.5753 1.1668 3.0191 O 0 0 0 0 0 0 -0.4870 -1.2603 2.0080 O 0 0 0 0 0 0 -2.0972 -1.1900 -0.1471 O 0 0 0 0 0 0 2.0402 1.7194 0.5892 H 0 0 0 0 0 0 -0.5197 0.8669 -0.4024 H 0 0 0 0 0 0 1.8848 -0.7617 2.3471 H 0 0 0 0 0 0 -0.5878 0.8433 1.8961 H 0 0 0 0 0 0 -0.2569 -2.1263 -0.1989 H 0 0 0 0 0 0 -0.6825 -1.1966 -1.6519 H 0 0 0 0 0 0 -1.2687 -1.1438 2.5704 H 0 0 0 0 0 0 1.9786 -2.2207 0.9575 H 0 0 0 0 0 0 2.0031 0.8017 3.8094 H 0 0 0 0 0 0 -2.5823 -1.9548 -0.4944 H 0 0 0 0 0 0 8.0009 -0.3419 -0.0257 H 0 0 0 0 0 0 7.5298 -1.9132 0.1456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 6 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 19 30 1 0 0 0 20 28 1 0 0 0 21 31 1 0 0 0 M END > SPH1-219-569 > (NSC210727) NationalCancerInstitute > (NSC210727) NSC210727 > (NSC210727) 35 > (NSC210727) 35SPH1-219-569 NationalCancerInstitute > (NSC210727) RO5: 1 RO3: 0 LeadLike: 0 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.739346 $$$$ 26SPH1-290-794 CONCORD 4.0.7 3D 1.00000 ... 30 31 0 0 1 0 1 2.8507 -2.2609 1.2619 C 0 0 0 0 0 0 0.1342 0.0978 0.7929 C 0 0 2 0 0 0 -2.2543 0.4353 0.5640 C 0 0 0 0 0 0 -3.6005 -0.7087 -1.0076 C 0 0 0 0 0 0 1.1441 0.5749 -0.2671 C 0 0 2 0 0 0 -2.3803 -1.4113 -1.4639 C 0 0 0 0 0 0 -1.2225 -1.1164 -0.8573 C 0 0 0 0 0 0 2.4686 0.0726 0.3368 C 0 0 1 0 0 0 2.1095 -0.9370 1.4428 C 0 0 1 0 0 0 0.6939 -1.1036 1.3295 O 0 0 0 0 0 0 -3.4945 0.1714 -0.0297 N 0 0 0 0 0 0 -2.1774 1.2728 1.4886 O 0 0 0 0 0 0 1.1342 1.9989 -0.3974 O 0 0 0 0 0 0 -4.8143 -0.9665 -1.5882 N 0 0 0 0 0 0 3.2230 -0.5943 -0.6787 O 0 0 0 0 0 0 -1.1572 -0.1954 0.1549 N 0 0 0 0 0 0 4.2601 -2.0335 1.3452 O 0 0 0 0 0 0 0.0428 0.8452 1.5783 H 0 0 0 0 0 0 2.3944 -0.5732 2.4278 H 0 0 0 0 0 0 0.9498 0.1205 -1.2364 H 0 0 0 0 0 0 2.9992 0.9126 0.7800 H 0 0 0 0 0 0 -0.3194 -1.6167 -1.1736 H 0 0 0 0 0 0 -2.4219 -2.1389 -2.2610 H 0 0 0 0 0 0 0.9580 2.2629 -1.3140 H 0 0 0 0 0 0 2.6083 -2.6824 0.2887 H 0 0 0 0 0 0 2.5487 -2.9553 2.0432 H 0 0 0 0 0 0 4.0901 -0.1762 -0.7986 H 0 0 0 0 0 0 4.7530 -2.8612 1.2332 H 0 0 0 0 0 0 -5.5487 -0.8271 -0.9089 H 0 0 0 0 0 0 -4.8350 -1.9219 -1.9152 H 0 0 0 0 0 0 1 9 1 0 0 0 1 17 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 5 1 0 0 0 2 10 1 0 0 0 2 16 1 0 0 0 2 18 1 0 0 0 3 11 1 0 0 0 3 12 2 0 0 0 3 16 1 0 0 0 4 6 1 0 0 0 4 11 2 0 0 0 4 14 1 0 0 0 5 8 1 0 0 0 5 13 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 16 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 13 24 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 27 1 0 0 0 17 28 1 0 0 0 M END > SPH1-290-794 > (T3114363) TimTec > (T3114363) T3114363 > (T3114363) 26 > (T3114363) 26SPH1-290-794 TimTec > (T3114363) RO5: 1 RO3: 0 LeadLike: 1 > (T3114363) T3114363 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.739186 $$$$ 25SPH1-105-527 CONCORD 4.0.7 3D 1.00000 ... 33 34 0 0 1 0 1 0.3125 -1.6804 0.3006 O 0 0 0 0 0 0 -0.6079 -2.0230 1.3400 C 0 0 0 0 0 0 0.8131 -0.3489 0.4458 C 0 0 2 0 0 0 0.5529 0.4929 -0.8171 C 0 0 2 0 0 0 2.3517 -0.3275 0.5055 C 0 0 2 0 0 0 1.6264 1.4363 -0.8663 O 0 0 0 0 0 0 -0.7283 1.2019 -0.6886 N 0 0 0 0 0 0 2.7641 -0.0083 1.8370 O 0 0 0 0 0 0 2.8280 0.7827 -0.4494 C 0 0 1 0 0 0 -1.6802 1.0164 -1.5987 C 0 0 0 0 0 0 -0.9339 2.0495 0.3680 C 0 0 0 0 0 0 3.7870 1.7503 0.2424 C 0 0 0 0 0 0 -1.4765 0.2396 -2.5566 O 0 0 0 0 0 0 -2.9078 1.6814 -1.4957 N 0 0 0 0 0 0 -2.0876 2.7139 0.5203 C 0 0 0 0 0 0 4.9517 1.0411 0.6727 O 0 0 0 0 0 0 -3.1460 2.5064 -0.4932 C 0 0 0 0 0 0 -4.3474 3.1568 -0.3929 N 0 0 0 0 0 0 0.5815 -0.1448 -1.6981 H 0 0 0 0 0 0 3.3796 0.3770 -1.2949 H 0 0 0 0 0 0 0.3732 0.1101 1.3287 H 0 0 0 0 0 0 2.7349 -1.2846 0.1582 H 0 0 0 0 0 0 -0.1473 2.1854 1.0954 H 0 0 0 0 0 0 -2.2403 3.3800 1.3567 H 0 0 0 0 0 0 3.3223 -0.7106 2.2059 H 0 0 0 0 0 0 3.2942 2.1953 1.1043 H 0 0 0 0 0 0 4.0766 2.5342 -0.4545 H 0 0 0 0 0 0 5.5770 1.6358 1.1158 H 0 0 0 0 0 0 -0.9618 -3.0408 1.1900 H 0 0 0 0 0 0 -0.1094 -1.9508 2.3043 H 0 0 0 0 0 0 -1.4529 -1.3380 1.3164 H 0 0 0 0 0 0 -4.7248 3.3114 -1.3170 H 0 0 0 0 0 0 -4.2119 4.0452 0.0683 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 4 19 1 0 0 0 5 8 1 0 0 0 5 9 1 0 0 0 5 22 1 0 0 0 6 9 1 0 0 0 7 10 1 0 0 0 7 11 1 0 0 0 8 25 1 0 0 0 9 12 1 0 0 0 9 20 1 0 0 0 10 13 2 0 0 0 10 14 1 0 0 0 11 15 2 0 0 0 11 23 1 0 0 0 12 16 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 14 17 2 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > SPH1-105-527 > (M0259) Sigma_Aldrich_Family > (M0259) M0259 > (M0259) 25 > (M0259) 25SPH1-105-527 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (M0259) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2000 SIGMA-ALDRICH CO. > SIGMA > M0259 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.738719 $$$$ 25SPH1-108-369 CONCORD 4.0.7 3D 1.00000 ... 29 30 0 0 1 0 1 -0.0764 2.2639 0.3188 O 0 0 0 0 0 0 -0.5638 0.9293 0.4807 C 0 0 2 0 0 0 -0.4091 0.1108 -0.8144 C 0 0 2 0 0 0 -2.0922 0.9052 0.6668 C 0 0 2 0 0 0 -1.4833 -0.8327 -0.7919 O 0 0 0 0 0 0 0.8781 -0.5991 -0.8048 N 0 0 0 0 0 0 -2.3935 0.5616 2.0218 O 0 0 0 0 0 0 -2.6462 -0.1880 -0.2655 C 0 0 1 0 0 0 1.7451 -0.3893 -1.7914 C 0 0 0 0 0 0 1.1602 -1.4632 0.2201 C 0 0 0 0 0 0 -3.5453 -1.1691 0.4854 C 0 0 0 0 0 0 1.4474 0.4075 -2.7071 O 0 0 0 0 0 0 2.9217 -1.0085 -1.8255 N 0 0 0 0 0 0 2.3254 -2.1243 0.2557 C 0 0 0 0 0 0 -4.6702 -0.4689 1.0231 O 0 0 0 0 0 0 3.2889 -1.8897 -0.8429 C 0 0 0 0 0 0 4.8010 -2.6872 -0.8841 S 0 0 0 0 0 0 -0.5099 0.7642 -1.6783 H 0 0 0 0 0 0 -3.2654 0.2323 -1.0552 H 0 0 0 0 0 0 -0.0527 0.4550 1.3159 H 0 0 0 0 0 0 -2.5024 1.8681 0.3696 H 0 0 0 0 0 0 0.6026 2.4686 0.9806 H 0 0 0 0 0 0 3.5561 -0.8256 -2.5898 H 0 0 0 0 0 0 2.5540 -2.8069 1.0608 H 0 0 0 0 0 0 0.4364 -1.6132 1.0075 H 0 0 0 0 0 0 -2.9191 1.2565 2.4480 H 0 0 0 0 0 0 -2.9832 -1.6289 1.2955 H 0 0 0 0 0 0 -3.8917 -1.9405 -0.1992 H 0 0 0 0 0 0 -5.2570 -1.0722 1.5054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 3 18 1 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 4 21 1 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 7 26 1 0 0 0 8 11 1 0 0 0 8 19 1 0 0 0 9 12 2 0 0 0 9 13 1 0 0 0 10 14 2 0 0 0 10 25 1 0 0 0 11 15 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 13 16 1 0 0 0 13 23 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 M END > SPH1-108-369 > (T4509) Sigma_Aldrich_Family > (T4509) T4509 > (T4509) 25 > (T4509) 25SPH1-108-369 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (T4509) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2000 SIGMA-ALDRICH CO. > SIGMA > T4509 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.737913 $$$$ 35SPH1-063-345 CONCORD 4.0.7 3D 1.00000 ... 32 33 0 0 1 0 1 -1.2957 0.0000 -0.7753 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.1749 0.0000 2.0445 N 0 0 0 0 0 0 2.3489 0.0000 1.4196 C 0 0 0 0 0 0 3.4062 0.0000 2.0865 O 0 0 0 0 0 0 2.4102 0.0000 0.0209 N 0 0 0 0 0 0 1.3042 0.0000 -0.6995 C 0 0 0 0 0 0 1.3625 0.0000 -2.0682 N 0 0 0 0 0 0 1.1374 0.0000 3.5140 C 0 0 1 0 0 0 0.3512 1.2249 4.0170 C 0 0 1 0 0 0 -0.4075 0.6787 5.2407 C 0 0 1 0 0 0 -0.0113 -0.8078 5.3080 C 0 0 2 0 0 0 0.4074 -1.1374 3.9811 O 0 0 0 0 0 0 -1.1791 -1.6817 5.7633 C 0 0 0 0 0 0 -1.5820 -1.2914 7.0787 O 0 0 0 0 0 0 -0.0137 1.3649 6.4319 O 0 0 0 0 0 0 1.4212 2.5680 4.4464 Cl 0 0 0 0 0 0 -0.9397 0.0000 1.8722 H 0 0 0 0 0 0 -1.6069 1.0257 -0.9616 H 0 0 0 0 0 0 -2.0630 -0.5128 -0.1993 H 0 0 0 0 0 0 -1.1507 -0.5128 -1.7238 H 0 0 0 0 0 0 2.2007 0.4761 -2.3695 H 0 0 0 0 0 0 0.5529 0.4761 -2.4397 H 0 0 0 0 0 0 2.1365 0.0000 3.9447 H 0 0 0 0 0 0 0.7817 -0.9790 6.0329 H 0 0 0 0 0 0 -1.4821 0.7876 5.1104 H 0 0 0 0 0 0 -0.3251 1.6140 3.2588 H 0 0 0 0 0 0 -2.0139 -1.5580 5.0766 H 0 0 0 0 0 0 -0.8693 -2.7246 5.7734 H 0 0 0 0 0 0 -0.7780 1.7763 6.8649 H 0 0 0 0 0 0 -2.3239 -1.8333 7.3901 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 32 1 0 0 0 17 31 1 0 0 0 M END > SPH1-063-345 > (NSC382455) NationalCancerInstitute > (NSC382455) NSC382455 > (NSC382455) 35 > (NSC382455) 35SPH1-063-345 NationalCancerInstitute > (NSC382455) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.737537 $$$$ 26SPH1-690-809 CONCORD 4.0.7 3D 1.00000 ... 30 31 0 0 1 0 1 3.5353 -0.3675 0.7279 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 2.0980 -0.8458 0.5275 C 0 0 1 0 0 0 -1.7052 1.1162 -1.3040 C 0 0 0 0 0 0 -0.1651 2.4448 -0.1262 C 0 0 0 0 0 0 0.0000 0.0000 1.5399 C 0 0 2 0 0 0 -0.7367 3.5752 -0.5633 C 0 0 0 0 0 0 1.2901 -0.7866 1.8372 C 0 0 2 0 0 0 -1.9091 3.4649 -1.4599 C 0 0 0 0 0 0 1.3800 0.0000 -0.3746 O 0 0 0 0 0 0 -2.3429 2.2632 -1.7916 N 0 0 0 0 0 0 -2.1292 -0.0140 -1.6282 O 0 0 0 0 0 0 -0.0674 5.2558 -0.0516 Br 0 0 0 0 0 0 -2.5320 4.5883 -1.9362 N 0 0 0 0 0 0 -1.1521 -0.6652 2.0643 O 0 0 0 0 0 0 2.0497 -0.0842 2.8244 O 0 0 0 0 0 0 -0.6519 1.2195 -0.4985 N 0 0 0 0 0 0 4.1957 -1.2219 1.6654 O 0 0 0 0 0 0 -0.4825 -0.9026 -0.3690 H 0 0 0 0 0 0 2.1770 -1.8628 0.1490 H 0 0 0 0 0 0 0.0483 1.0110 1.9389 H 0 0 0 0 0 0 1.0285 -1.7982 2.1403 H 0 0 0 0 0 0 0.6916 2.5004 0.5288 H 0 0 0 0 0 0 -1.6477 -0.0833 2.6615 H 0 0 0 0 0 0 3.5287 0.6517 1.1083 H 0 0 0 0 0 0 4.0630 -0.3962 -0.2231 H 0 0 0 0 0 0 2.2027 -0.6392 3.6051 H 0 0 0 0 0 0 5.1118 -0.9377 1.8093 H 0 0 0 0 0 0 -2.9330 4.3924 -2.8423 H 0 0 0 0 0 0 -1.8587 5.3364 -2.0207 H 0 0 0 0 0 0 1 3 1 0 0 0 1 18 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 10 1 0 0 0 2 17 1 0 0 0 2 19 1 0 0 0 3 8 1 0 0 0 3 10 1 0 0 0 3 20 1 0 0 0 4 11 1 0 0 0 4 12 2 0 0 0 4 17 1 0 0 0 5 7 2 0 0 0 5 17 1 0 0 0 5 23 1 0 0 0 6 8 1 0 0 0 6 15 1 0 0 0 6 21 1 0 0 0 7 9 1 0 0 0 7 13 1 0 0 0 8 16 1 0 0 0 8 22 1 0 0 0 9 11 2 0 0 0 9 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 24 1 0 0 0 16 27 1 0 0 0 18 28 1 0 0 0 M END > SPH1-690-809 > (ST4036592) TimTec > (ST4036592) ST4036592 > (ST4036592) 26 > (ST4036592) 26SPH1-690-809 TimTec > (ST4036592) RO5: 1 RO3: 0 LeadLike: 1 > (ST4036592) ST4036592 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.7362 $$$$ 26SPH1-826-570 CONCORD 4.0.7 3D 1.00000 ... 33 34 0 0 1 0 1 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 -1.2795 0.0000 -0.7235 C 0 0 1 0 0 0 1.2058 0.0000 2.0412 N 0 0 0 0 0 0 0.0000 0.0000 1.3300 C 0 0 0 0 0 0 1.1740 0.0000 -0.7061 C 0 0 0 0 0 0 -1.3541 1.2249 -1.6538 C 0 0 1 0 0 0 -1.3488 -1.1374 -1.5874 O 0 0 0 0 0 0 2.3568 0.0000 -0.0764 C 0 0 0 0 0 0 2.3615 0.0000 1.4034 C 0 0 0 0 0 0 -2.0778 0.6787 -2.8986 C 0 0 1 0 0 0 -2.3234 -0.8078 -2.5805 C 0 0 1 0 0 0 -1.0854 0.0000 1.9499 O 0 0 0 0 0 0 3.5424 0.0000 2.0980 N 0 0 0 0 0 0 -2.0986 2.2858 -1.0495 O 0 0 0 0 0 0 -3.3143 1.3649 -3.1107 O 0 0 0 0 0 0 3.6501 0.0000 -0.8559 C 0 0 0 0 0 0 -2.1766 -1.6817 -3.8253 C 0 0 0 0 0 0 -3.1484 -1.2914 -4.7991 O 0 0 0 0 0 0 1.1457 0.0000 -1.7857 H 0 0 0 0 0 0 -2.1291 0.0000 -0.0439 H 0 0 0 0 0 0 -3.3359 -0.9790 -2.2210 H 0 0 0 0 0 0 -1.4578 0.7876 -3.7860 H 0 0 0 0 0 0 -0.3595 1.5864 -1.9061 H 0 0 0 0 0 0 3.9607 1.0257 -1.0431 H 0 0 0 0 0 0 4.4193 -0.5128 -0.2823 H 0 0 0 0 0 0 3.5021 -0.5128 -1.8040 H 0 0 0 0 0 0 3.4145 0.4761 2.9795 H 0 0 0 0 0 0 4.2506 0.4761 1.5579 H 0 0 0 0 0 0 -1.5668 3.0950 -0.9922 H 0 0 0 0 0 0 -1.1782 -1.5580 -4.2396 H 0 0 0 0 0 0 -2.3310 -2.7246 -3.5566 H 0 0 0 0 0 0 -3.3375 1.7763 -3.9889 H 0 0 0 0 0 0 -3.0748 -1.8333 -5.6003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 2 7 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 9 2 0 0 0 4 12 2 0 0 0 5 8 2 0 0 0 5 19 1 0 0 0 6 10 1 0 0 0 6 14 1 0 0 0 6 23 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 22 1 0 0 0 11 17 1 0 0 0 11 21 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 32 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 33 1 0 0 0 M END > SPH1-826-570 > (ST5319678) TimTec > (ST5319678) ST5319678 > (ST5319678) 26 > (ST5319678) 26SPH1-826-570 TimTec > (ST5319678) RO5: 1 RO3: 0 LeadLike: 1 > (ST5319678) ST5319678 > (ST5319678) TimTec > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.736143 $$$$ 25SPH1-101-493 CONCORD 4.0.7 3D 1.00000 ... 30 31 0 0 1 0 1 0.0817 2.6577 -2.0989 O 0 0 0 0 0 0 0.5829 1.5049 -1.4172 C 0 0 2 0 0 0 0.3224 1.5875 0.0983 C 0 0 2 0 0 0 2.1216 1.4531 -1.4520 C 0 0 2 0 0 0 1.3963 0.8625 0.7031 O 0 0 0 0 0 0 -0.9584 0.9420 0.4200 N 0 0 0 0 0 0 2.5348 0.4000 -2.3267 O 0 0 0 0 0 0 2.5979 1.1368 -0.0222 C 0 0 1 0 0 0 -1.9068 1.6407 1.0374 C 0 0 0 0 0 0 -1.1566 -0.3700 0.0791 C 0 0 0 0 0 0 3.5577 -0.0518 0.0039 C 0 0 0 0 0 0 -1.7000 2.8364 1.3373 O 0 0 0 0 0 0 -3.1349 1.0479 1.3541 N 0 0 0 0 0 0 -2.3127 -0.9874 0.3582 C 0 0 0 0 0 0 4.7223 0.2590 -0.7654 O 0 0 0 0 0 0 -3.3709 -0.2136 1.0453 C 0 0 0 0 0 0 -2.5832 -2.7879 -0.1100 Br 0 0 0 0 0 0 -4.5721 -0.7953 1.3545 N 0 0 0 0 0 0 0.3502 2.6260 0.4215 H 0 0 0 0 0 0 3.1488 1.9686 0.4118 H 0 0 0 0 0 0 0.1437 0.6082 -1.8491 H 0 0 0 0 0 0 2.5041 2.4278 -1.7473 H 0 0 0 0 0 0 -0.5403 2.4045 -2.7989 H 0 0 0 0 0 0 -0.3699 -0.9145 -0.4217 H 0 0 0 0 0 0 3.0929 0.7416 -3.0427 H 0 0 0 0 0 0 3.0655 -0.9248 -0.4196 H 0 0 0 0 0 0 3.8472 -0.2616 1.0316 H 0 0 0 0 0 0 5.3480 -0.4822 -0.7637 H 0 0 0 0 0 0 -4.9499 -0.3655 2.1869 H 0 0 0 0 0 0 -4.4359 -1.7827 1.5176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 3 19 1 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 4 22 1 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 7 25 1 0 0 0 8 11 1 0 0 0 8 20 1 0 0 0 9 12 2 0 0 0 9 13 1 0 0 0 10 14 2 0 0 0 10 24 1 0 0 0 11 15 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 13 16 2 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 15 28 1 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > SPH1-101-493 > (B5132) Sigma_Aldrich_Family > (B5132) B5132 > (B5132) 25 > (B5132) 25SPH1-101-493 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (B5132) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2000 SIGMA-ALDRICH CO. > SIGMA > B5132 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.736002 $$$$ 26SPH1-677-227 CONCORD 4.0.7 3D 1.00000 ... 30 31 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 1.5399 C 0 0 1 0 0 0 1.4624 0.3799 1.8372 C 0 0 2 0 0 0 2.2190 -0.1657 0.7533 O 0 0 0 0 0 0 1.4714 0.0000 -0.4543 C 0 0 1 0 0 0 1.7547 -1.1214 -1.4528 C 0 0 0 0 0 0 1.8898 -0.2341 3.1025 N 0 0 0 0 0 0 -0.6344 -1.1930 -0.4680 O 0 0 0 0 0 0 -0.9106 0.9699 2.0642 O 0 0 0 0 0 0 0.9558 -0.9304 -2.6233 O 0 0 0 0 0 0 1.8241 -1.5940 3.2552 C 0 0 0 0 0 0 2.2042 -2.1916 4.3927 C 0 0 0 0 0 0 2.7024 -1.3354 5.4924 C 0 0 0 0 0 0 2.7498 -0.0297 5.3048 N 0 0 0 0 0 0 2.3377 0.5341 4.0915 C 0 0 0 0 0 0 2.3913 1.7732 3.9359 O 0 0 0 0 0 0 3.1058 -1.8865 6.6800 N 0 0 0 0 0 0 1.5667 1.4628 1.8516 H 0 0 0 0 0 0 1.7343 0.9229 -0.9669 H 0 0 0 0 0 0 -0.2460 -0.9818 1.9389 H 0 0 0 0 0 0 -0.4826 0.9076 -0.3561 H 0 0 0 0 0 0 -1.3965 -0.9837 -1.0304 H 0 0 0 0 0 0 -1.5534 0.5561 2.6614 H 0 0 0 0 0 0 1.5112 -2.0802 -0.9999 H 0 0 0 0 0 0 2.8077 -1.1063 -1.7259 H 0 0 0 0 0 0 1.4572 -2.1988 2.4392 H 0 0 0 0 0 0 2.1487 -3.2644 4.5037 H 0 0 0 0 0 0 1.1185 -1.6316 -3.2734 H 0 0 0 0 0 0 3.8268 -1.3107 7.0907 H 0 0 0 0 0 0 3.4695 -2.8141 6.5144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 8 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 10 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 15 1 0 0 0 8 22 1 0 0 0 9 23 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > SPH1-677-227 > (ST056938) TimTec > (ST056938) ST056938 > (ST056938) 26 > (ST056938) 26SPH1-677-227 TimTec > (ST056938) RO5: 1 RO3: 0 LeadLike: 1 > (ST056938) ST056938 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.73583 $$$$ 26SPH1-376-566 CONCORD 4.0.7 3D 1.00000 ... 30 31 0 0 1 0 1 3.0217 0.8150 1.6927 C 0 0 0 0 0 0 0.3042 1.4684 -0.6207 C 0 0 2 0 0 0 2.2798 1.5778 0.5961 C 0 0 1 0 0 0 -2.0807 1.4221 -1.0258 C 0 0 0 0 0 0 -1.0442 -0.5543 -0.2884 C 0 0 0 0 0 0 1.3144 0.7420 -1.5280 C 0 0 2 0 0 0 -2.2054 -1.2230 -0.3039 C 0 0 0 0 0 0 2.6389 1.0522 -0.8062 C 0 0 2 0 0 0 -3.4253 -0.4967 -0.7220 C 0 0 0 0 0 0 0.8642 1.4002 0.6933 O 0 0 0 0 0 0 -3.3215 0.7746 -1.0613 N 0 0 0 0 0 0 -2.0004 2.6265 -1.3504 O 0 0 0 0 0 0 -2.2827 -3.0347 0.1921 Br 0 0 0 0 0 0 -4.6388 -1.1318 -0.7562 N 0 0 0 0 0 0 1.3038 1.2736 -2.8554 O 0 0 0 0 0 0 3.3941 -0.1550 -0.6744 O 0 0 0 0 0 0 -0.9867 0.7660 -0.6495 N 0 0 0 0 0 0 4.4309 0.9935 1.5277 O 0 0 0 0 0 0 0.2121 2.5077 -0.9290 H 0 0 0 0 0 0 2.5640 2.6207 0.7200 H 0 0 0 0 0 0 1.1208 -0.3280 -1.5640 H 0 0 0 0 0 0 3.1688 1.8294 -1.3529 H 0 0 0 0 0 0 -0.1409 -1.0634 0.0132 H 0 0 0 0 0 0 1.1279 0.5773 -3.5073 H 0 0 0 0 0 0 2.7799 -0.2435 1.6254 H 0 0 0 0 0 0 2.7197 1.1948 2.6665 H 0 0 0 0 0 0 4.2610 -0.0710 -1.1014 H 0 0 0 0 0 0 4.9243 0.5176 2.2138 H 0 0 0 0 0 0 -5.3736 -0.4640 -0.5712 H 0 0 0 0 0 0 -4.6589 -1.8575 -0.0541 H 0 0 0 0 0 0 1 3 1 0 0 0 1 18 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 10 1 0 0 0 2 17 1 0 0 0 2 19 1 0 0 0 3 8 1 0 0 0 3 10 1 0 0 0 3 20 1 0 0 0 4 11 1 0 0 0 4 12 2 0 0 0 4 17 1 0 0 0 5 7 2 0 0 0 5 17 1 0 0 0 5 23 1 0 0 0 6 8 1 0 0 0 6 15 1 0 0 0 6 21 1 0 0 0 7 9 1 0 0 0 7 13 1 0 0 0 8 16 1 0 0 0 8 22 1 0 0 0 9 11 2 0 0 0 9 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 24 1 0 0 0 16 27 1 0 0 0 18 28 1 0 0 0 M END > SPH1-376-566 > (ST240909) TimTec > (ST240909) ST240909 > (ST240909) 26 > (ST240909) 26SPH1-376-566 TimTec > (ST240909) RO5: 1 RO3: 0 LeadLike: 1 > (ST240909) ST240909 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.735371 $$$$ 25SPH1-102-212 CONCORD 4.0.7 3D 1.00000 ... 30 31 0 0 1 0 1 0.0747 2.5810 -2.1201 O 0 0 0 0 0 0 0.5759 1.4283 -1.4384 C 0 0 2 0 0 0 0.3155 1.5109 0.0771 C 0 0 2 0 0 0 2.1146 1.3764 -1.4731 C 0 0 2 0 0 0 1.3893 0.7858 0.6819 O 0 0 0 0 0 0 -0.9654 0.8654 0.3988 N 0 0 0 0 0 0 2.5278 0.3234 -2.3479 O 0 0 0 0 0 0 2.5909 1.0602 -0.0433 C 0 0 1 0 0 0 -1.9137 1.5641 1.0162 C 0 0 0 0 0 0 -1.1636 -0.4467 0.0579 C 0 0 0 0 0 0 3.5507 -0.1284 -0.0173 C 0 0 0 0 0 0 -1.7070 2.7598 1.3161 O 0 0 0 0 0 0 -3.1418 0.9712 1.3329 N 0 0 0 0 0 0 -2.3197 -1.0641 0.3370 C 0 0 0 0 0 0 4.7154 0.1823 -0.7866 O 0 0 0 0 0 0 -3.3779 -0.2902 1.0241 C 0 0 0 0 0 0 -2.5671 -2.7114 -0.0915 Cl 0 0 0 0 0 0 -4.5790 -0.8720 1.3333 N 0 0 0 0 0 0 0.3433 2.5494 0.4003 H 0 0 0 0 0 0 3.1418 1.8920 0.3906 H 0 0 0 0 0 0 0.1367 0.5316 -1.8703 H 0 0 0 0 0 0 2.4972 2.3512 -1.7685 H 0 0 0 0 0 0 -0.5473 2.3279 -2.8200 H 0 0 0 0 0 0 -0.3769 -0.9911 -0.4429 H 0 0 0 0 0 0 3.0859 0.6651 -3.0639 H 0 0 0 0 0 0 3.0586 -1.0014 -0.4408 H 0 0 0 0 0 0 3.8403 -0.3383 1.0104 H 0 0 0 0 0 0 5.3411 -0.5588 -0.7849 H 0 0 0 0 0 0 -4.9568 -0.4422 2.1657 H 0 0 0 0 0 0 -4.4429 -1.8593 1.4964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 3 19 1 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 4 22 1 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 7 25 1 0 0 0 8 11 1 0 0 0 8 20 1 0 0 0 9 12 2 0 0 0 9 13 1 0 0 0 10 14 2 0 0 0 10 24 1 0 0 0 11 15 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 13 16 2 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 15 28 1 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > SPH1-102-212 > (C5266) Sigma_Aldrich_Family > (C5266) C5266 > (C5266) 25 > (C5266) 25SPH1-102-212 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (C5266) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2000 SIGMA-ALDRICH CO. > SIGMA > C5266 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.735282 $$$$ 35SPH1-066-344 CONCORD 4.0.7 3D 1.00000 ... 40 41 0 0 1 0 1 -2.5615 2.2193 -1.7679 C 0 0 0 0 0 0 -1.8141 1.0129 -1.2521 C 0 0 0 0 0 0 -2.2100 -0.1190 -1.5254 O 0 0 0 0 0 0 -0.7276 1.1744 -0.5022 N 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 1.5399 C 0 0 2 0 0 0 0.9687 -1.0512 2.1127 C 0 0 1 0 0 0 2.3368 -0.9732 1.4100 C 0 0 2 0 0 0 2.2094 -1.0795 -0.0102 O 0 0 0 0 0 0 1.4398 0.0000 -0.5461 C 0 0 1 0 0 0 1.4189 -0.0799 -2.0138 N 0 0 0 0 0 0 0.8670 -1.1732 -2.6279 C 0 0 0 0 0 0 0.8287 -1.2834 -3.9628 C 0 0 0 0 0 0 1.4043 -0.1816 -4.7659 C 0 0 0 0 0 0 1.9264 0.8539 -4.1356 N 0 0 0 0 0 0 1.9358 0.9095 -2.7367 C 0 0 0 0 0 0 2.4356 1.9000 -2.1608 O 0 0 0 0 0 0 1.3954 -0.2354 -6.1348 N 0 0 0 0 0 0 3.2552 -2.0761 1.9344 C 0 0 0 0 0 0 3.4073 -1.9371 3.3495 O 0 0 0 0 0 0 1.1449 -0.8149 3.5120 O 0 0 0 0 0 0 -1.3224 -0.2758 2.0090 O 0 0 0 0 0 0 1.9226 0.9481 -0.3188 H 0 0 0 0 0 0 -0.5385 -0.8692 -0.3716 H 0 0 0 0 0 0 2.8340 -0.0407 1.6689 H 0 0 0 0 0 0 0.2912 0.9856 1.8969 H 0 0 0 0 0 0 0.5473 -2.0434 1.9657 H 0 0 0 0 0 0 -0.4024 2.1039 -0.2777 H 0 0 0 0 0 0 -1.6661 0.4634 2.5345 H 0 0 0 0 0 0 0.4529 -1.9652 -2.0215 H 0 0 0 0 0 0 0.3915 -2.1493 -4.4377 H 0 0 0 0 0 0 2.8198 -3.0477 1.7102 H 0 0 0 0 0 0 4.2287 -1.9958 1.4554 H 0 0 0 0 0 0 0.8552 -1.5801 4.0330 H 0 0 0 0 0 0 3.9875 -2.6277 3.7063 H 0 0 0 0 0 0 -3.4155 1.8921 -2.3573 H 0 0 0 0 0 0 -2.9084 2.8175 -0.9280 H 0 0 0 0 0 0 -1.8991 2.8175 -2.3902 H 0 0 0 0 0 0 1.3457 0.7016 -6.5082 H 0 0 0 0 0 0 0.5934 -0.7647 -6.4458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 35 1 0 0 0 21 34 1 0 0 0 22 29 1 0 0 0 M END > SPH1-066-344 > (NSC401829) NationalCancerInstitute > (NSC401829) NSC401829 > (NSC401829) 35 > (NSC401829) 35SPH1-066-344 NationalCancerInstitute > (NSC401829) RO5: 1 RO3: 0 LeadLike: 0 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.734665 $$$$ 35SPH1-179-401 CONCORD 4.0.7 3D 1.00000 ... 36 38 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3999 C 0 0 0 0 0 0 1.2124 0.0000 2.0999 C 0 0 0 0 0 0 2.4248 0.0000 1.3999 C 0 0 0 0 0 0 2.4248 0.0000 0.0000 C 0 0 0 0 0 0 1.2124 0.0000 -0.6999 C 0 0 0 0 0 0 3.7372 0.0000 -0.6841 C 0 0 0 0 0 0 4.8429 0.0000 0.0369 N 0 0 0 0 0 0 4.8061 0.0000 1.4364 C 0 0 0 0 0 0 5.8802 0.0000 2.0758 O 0 0 0 0 0 0 3.6540 0.0000 2.1009 N 0 0 0 0 0 0 3.6576 0.0000 3.5709 C 0 0 1 0 0 0 2.8858 1.2249 4.0957 C 0 0 1 0 0 0 2.1615 0.6787 5.3402 C 0 0 1 0 0 0 2.5594 -0.8078 5.3964 C 0 0 2 0 0 0 2.9409 -1.1374 4.0582 O 0 0 0 0 0 0 1.4048 -1.6817 5.8841 C 0 0 0 0 0 0 1.0388 -1.2914 7.2103 O 0 0 0 0 0 0 2.5885 1.3649 6.5198 O 0 0 0 0 0 0 3.7792 2.2858 4.4441 O 0 0 0 0 0 0 3.8039 0.0000 -2.0525 N 0 0 0 0 0 0 -0.9353 0.0000 1.9400 H 0 0 0 0 0 0 -0.9353 0.0000 -0.5399 H 0 0 0 0 0 0 1.2124 0.0000 -1.7799 H 0 0 0 0 0 0 1.2124 0.0000 3.1799 H 0 0 0 0 0 0 4.6439 0.4761 -2.3486 H 0 0 0 0 0 0 2.9966 0.4761 -2.4289 H 0 0 0 0 0 0 4.6684 0.0000 3.9735 H 0 0 0 0 0 0 3.3725 -0.9790 6.0988 H 0 0 0 0 0 0 1.0836 0.7876 5.2399 H 0 0 0 0 0 0 2.1748 1.5864 3.3558 H 0 0 0 0 0 0 3.5660 3.0950 3.9535 H 0 0 0 0 0 0 0.5511 -1.5580 5.2211 H 0 0 0 0 0 0 1.7148 -2.7246 5.8855 H 0 0 0 0 0 0 1.8366 1.7763 6.9741 H 0 0 0 0 0 0 0.3060 -1.8333 7.5423 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 29 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 36 1 0 0 0 19 35 1 0 0 0 20 32 1 0 0 0 21 26 1 0 0 0 21 27 1 0 0 0 M END > SPH1-179-401 > (NSC108606) NationalCancerInstitute > (NSC108606) NSC108606 > (NSC108606) 35 > (NSC108606) 35SPH1-179-401 NationalCancerInstitute > (NSC108606) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.734332 $$$$ 23SPH1-116-547 CONCORD 4.0.7 3D 1.00000 ... 28 29 0 0 1 0 1 1.9161 0.6552 -1.6576 C 0 0 2 0 0 0 2.0837 -0.4336 -0.5816 C 0 0 2 0 0 0 3.0288 1.5818 -1.4047 N 0 0 0 0 0 0 3.7541 1.1192 -0.3385 C 0 0 0 0 0 0 0.7328 1.3884 -1.3306 O 0 0 0 0 0 0 0.7009 -0.4789 0.0945 C 0 0 1 0 0 0 -0.1790 0.4355 -0.7780 C 0 0 1 0 0 0 3.2391 -0.0456 0.1663 O 0 0 0 0 0 0 -1.2768 1.1128 0.0412 C 0 0 0 0 0 0 5.1385 1.9031 0.2882 S 0 0 0 0 0 0 0.1866 -1.8131 0.1150 O 0 0 0 0 0 0 -2.1951 0.0487 0.6404 C 0 0 2 0 0 0 -2.7888 -0.7160 -0.4120 O 0 0 0 0 0 0 -4.1522 -0.2699 2.0204 O 0 0 0 0 0 0 -3.2928 0.7261 1.4596 C 0 0 0 0 0 0 3.2261 2.4213 -1.9303 H 0 0 0 0 0 0 -0.6955 -0.1247 -1.5546 H 0 0 0 0 0 0 0.7555 -0.1060 1.1151 H 0 0 0 0 0 0 1.9184 0.2429 -2.6645 H 0 0 0 0 0 0 2.2604 -1.3866 -1.0758 H 0 0 0 0 0 0 -0.8250 1.6946 0.8419 H 0 0 0 0 0 0 -1.8562 1.7708 -0.6028 H 0 0 0 0 0 0 -0.0020 -2.0991 1.0225 H 0 0 0 0 0 0 -1.6157 -0.6094 1.2846 H 0 0 0 0 0 0 -2.8411 1.3079 2.2603 H 0 0 0 0 0 0 -3.8723 1.3841 0.8155 H 0 0 0 0 0 0 -3.3775 -1.3996 -0.0554 H 0 0 0 0 0 0 -4.8588 0.1368 2.5461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 1 0 0 0 1 19 1 0 0 0 2 6 1 0 0 0 2 8 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 8 1 0 0 0 4 10 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 18 1 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 9 12 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 24 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 M END > SPH1-116-547 > (AJ-264/15211002) Specs > (AJ-264/15211002) AJ-264/15211002 > (AJ-264/15211002) 23 > (AJ-264/15211002) 23SPH1-116-547 Specs > (AJ-264/15211002) RO5: 1 RO3: 0 LeadLike: 1 > (AJ-264/15211002) AJ-264/15211002 > (AJ-264/15211002) 5-(2,3-dihydroxypropyl)-6-hydroxytetrahydrofuro[2,3-d][1,3]oxazole-2(3H)-thione > (AJ-264/15211002) 6 > (AJ-264/15211002) 4 > (AJ-264/15211002) 3 > (AJ-264/15211002) -1.380000000000000e+000 > (AJ-264/15211002) -1.480000000000000e-001 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.734216 $$$$ 25SPH1-193-185 CONCORD 4.0.7 3D 1.00000 ... 29 30 0 0 1 0 1 -0.6374 1.1677 -0.5243 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 1.5399 C 0 0 2 0 0 0 1.5110 0.0000 -0.2972 C 0 0 2 0 0 0 1.1782 -0.7184 1.9146 O 0 0 0 0 0 0 -1.1915 -0.7018 2.0385 N 0 0 0 0 0 0 1.7939 -0.9951 -1.2844 O 0 0 0 0 0 0 2.2316 -0.3700 1.0124 C 0 0 1 0 0 0 -2.0446 -0.0762 2.8446 C 0 0 0 0 0 0 -1.4252 -2.0015 1.6737 C 0 0 0 0 0 0 3.2098 -1.5266 0.8120 C 0 0 0 0 0 0 -1.8354 1.1095 3.1801 O 0 0 0 0 0 0 -3.1776 -0.7499 3.3162 N 0 0 0 0 0 0 -2.4892 -2.6493 2.1105 N 0 0 0 0 0 0 4.2184 -1.1409 -0.1254 O 0 0 0 0 0 0 -3.3949 -2.0021 2.9595 C 0 0 0 0 0 0 -4.5022 -2.6657 3.4183 N 0 0 0 0 0 0 0.0578 1.0218 1.9090 H 0 0 0 0 0 0 2.8285 0.4571 1.3909 H 0 0 0 0 0 0 -0.4850 -0.8884 -0.3989 H 0 0 0 0 0 0 1.8143 0.9999 -0.6003 H 0 0 0 0 0 0 -1.3635 0.9289 -1.1215 H 0 0 0 0 0 0 -0.7285 -2.5036 1.0189 H 0 0 0 0 0 0 2.2134 -0.6009 -2.0651 H 0 0 0 0 0 0 2.6735 -2.3934 0.4316 H 0 0 0 0 0 0 3.6753 -1.7768 1.7631 H 0 0 0 0 0 0 4.8527 -1.8605 -0.2693 H 0 0 0 0 0 0 -4.7912 -3.3509 2.7349 H 0 0 0 0 0 0 -4.2804 -3.1300 4.2874 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 3 18 1 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 4 21 1 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 7 24 1 0 0 0 8 11 1 0 0 0 8 19 1 0 0 0 9 12 2 0 0 0 9 13 1 0 0 0 10 14 2 0 0 0 10 23 1 0 0 0 11 15 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 13 16 2 0 0 0 14 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > SPH1-193-185 > (852880) Sigma_Aldrich_Family > (852880) 852880 > (852880) 25 > (852880) 25SPH1-193-185 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (852880) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2004 SIGMA-ALDRICH CO. > 852880 > 85,288-0 > ALDRICH > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.733477 $$$$ 35SPH1-051-926 CONCORD 4.0.7 3D 1.00000 ... 33 35 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 N 0 0 0 0 0 0 1.1466 0.0000 2.0334 C 0 0 0 0 0 0 2.3672 0.0000 1.3477 C 0 0 0 0 0 0 2.3343 0.0000 -0.0518 C 0 0 0 0 0 0 1.1525 0.0000 -0.6834 N 0 0 0 0 0 0 3.6834 0.0000 -0.4789 N 0 0 0 0 0 0 4.4655 0.0000 0.5967 C 0 0 0 0 0 0 5.7151 0.0000 0.5670 O 0 0 0 0 0 0 3.7354 0.0000 1.7084 N 0 0 0 0 0 0 4.1427 0.0000 -1.8753 C 0 0 1 0 0 0 3.5717 -1.2249 -2.6135 C 0 0 1 0 0 0 3.2690 -0.6787 -4.0213 C 0 0 1 0 0 0 3.6647 0.8078 -3.9513 C 0 0 2 0 0 0 3.6125 1.1374 -2.5608 O 0 0 0 0 0 0 2.7183 1.6817 -4.7731 C 0 0 0 0 0 0 2.7816 1.2914 -6.1473 O 0 0 0 0 0 0 4.0408 -1.3649 -5.0104 O 0 0 0 0 0 0 4.5290 -2.2858 -2.6677 O 0 0 0 0 0 0 1.1241 0.0000 3.4352 N 0 0 0 0 0 0 4.0968 0.0000 2.6515 H 0 0 0 0 0 0 -0.9384 0.0000 -0.5345 H 0 0 0 0 0 0 0.3586 0.4373 3.9280 H 0 0 0 0 0 0 1.8734 -0.4373 3.9523 H 0 0 0 0 0 0 5.2285 0.0000 -1.9445 H 0 0 0 0 0 0 4.6556 0.9790 -4.3669 H 0 0 0 0 0 0 2.2132 -0.7876 -4.2602 H 0 0 0 0 0 0 2.6662 -1.5864 -2.1306 H 0 0 0 0 0 0 4.1742 -3.0950 -2.2674 H 0 0 0 0 0 0 1.7011 1.5580 -4.4074 H 0 0 0 0 0 0 3.0134 2.7246 -4.6783 H 0 0 0 0 0 0 3.4668 -1.7763 -5.6754 H 0 0 0 0 0 0 2.1879 1.8333 -6.6903 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 26 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 33 1 0 0 0 18 32 1 0 0 0 19 29 1 0 0 0 20 23 1 0 0 0 20 24 1 0 0 0 M END > SPH1-051-926 > (NSC90396) NationalCancerInstitute > (NSC90396) NSC90396 > (NSC90396) 35 > (NSC90396) 35SPH1-051-926 NationalCancerInstitute > (NSC90396) RO5: 1 RO3: 0 LeadLike: 0 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.731846 $$$$ 25SPH1-101-802 CONCORD 4.0.7 3D 1.00000 ... 30 31 0 0 1 0 1 0.1825 2.2935 -0.3828 O 0 0 0 0 0 0 0.6830 0.9656 -0.5587 C 0 0 2 0 0 0 0.4229 0.0948 0.6844 C 0 0 2 0 0 0 2.2216 0.9456 -0.6189 C 0 0 2 0 0 0 1.4963 -0.8494 0.7117 O 0 0 0 0 0 0 -0.8584 -0.6110 0.5395 N 0 0 0 0 0 0 2.6340 0.6573 -1.9575 O 0 0 0 0 0 0 2.6979 -0.1863 0.3101 C 0 0 1 0 0 0 -1.8103 -0.4466 1.4537 C 0 0 0 0 0 0 -1.0640 -1.4339 -0.5364 C 0 0 0 0 0 0 3.6570 -1.1377 -0.4039 C 0 0 0 0 0 0 -1.6066 0.3078 2.4293 O 0 0 0 0 0 0 -3.0379 -1.1090 1.3353 N 0 0 0 0 0 0 -2.2176 -2.0945 -0.7041 C 0 0 0 0 0 0 4.8217 -0.4187 -0.8178 O 0 0 0 0 0 0 -3.2760 -1.9106 0.3139 C 0 0 0 0 0 0 -4.4775 -2.5585 0.1987 N 0 0 0 0 0 0 0.4514 0.7120 1.5799 H 0 0 0 0 0 0 3.2495 0.1997 1.1648 H 0 0 0 0 0 0 0.2431 0.5272 -1.4520 H 0 0 0 0 0 0 2.6048 1.8945 -0.2495 H 0 0 0 0 0 0 -0.4399 2.5269 -1.0893 H 0 0 0 0 0 0 -0.2774 -1.5529 -1.2668 H 0 0 0 0 0 0 -2.3704 -2.7411 -1.5557 H 0 0 0 0 0 0 3.1922 1.3680 -2.3099 H 0 0 0 0 0 0 3.1641 -1.5626 -1.2759 H 0 0 0 0 0 0 3.9465 -1.9375 0.2746 H 0 0 0 0 0 0 5.4469 -1.0030 -1.2745 H 0 0 0 0 0 0 -4.8549 -2.7344 1.1189 H 0 0 0 0 0 0 -4.3420 -3.4360 -0.2830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 3 18 1 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 4 21 1 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 7 25 1 0 0 0 8 11 1 0 0 0 8 19 1 0 0 0 9 12 2 0 0 0 9 13 1 0 0 0 10 14 2 0 0 0 10 23 1 0 0 0 11 15 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 13 16 2 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > SPH1-101-802 > (C0293) Sigma_Aldrich_Family > (C0293) C0293 > (C0293) 25 > (C0293) 25SPH1-101-802 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) 25SPH1-102-158 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) 25SPH1-102-319 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) 25SPH1-102-542 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (C0293) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2000 SIGMA-ALDRICH CO. > SIGMA > C0293 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.731831 $$$$ 8SPH1-161-809 CONCORD 4.0.7 3D 1.00000 ... 42 45 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0098 1.3400 C 0 0 0 0 0 0 -2.0696 -1.2630 -0.4736 C 0 0 0 0 0 0 1.3004 -0.0108 -0.7064 C 0 0 0 0 0 0 1.1741 0.0098 2.0459 N 0 0 0 0 0 0 -1.2977 0.0000 -0.7719 C 0 0 1 0 0 0 2.4184 -0.0104 0.0140 N 0 0 0 0 0 0 2.3731 -0.0002 1.3833 C 0 0 0 0 0 0 -1.3770 -2.4699 -0.3192 C 0 0 0 0 0 0 -2.0789 -3.6492 -0.0424 C 0 0 0 0 0 0 -3.4640 -1.2355 -0.3512 C 0 0 0 0 0 0 -2.0492 1.2296 -0.4815 N 0 0 0 0 0 0 -3.4732 -3.6217 0.0798 C 0 0 0 0 0 0 -4.1658 -2.4149 -0.0745 C 0 0 0 0 0 0 -1.6576 -4.9383 0.1514 O 0 0 0 0 0 0 3.8314 0.0000 2.2763 S 0 0 0 0 0 0 -3.9042 -4.8941 0.3486 O 0 0 0 0 0 0 1.3465 -0.0199 -1.9355 O 0 0 0 0 0 0 -4.2258 0.0578 -0.5149 C 0 0 0 0 0 0 -2.8199 -5.7563 -0.0060 C 0 0 0 0 0 0 -3.3737 1.1900 -1.1180 C 0 0 0 0 0 0 -1.1924 0.0198 2.0143 O 0 0 0 0 0 0 -0.0126 -2.4968 -0.4390 O 0 0 0 0 0 0 -1.3003 2.3913 -0.9820 C 0 0 0 0 0 0 0.6512 -3.7525 -0.2731 C 0 0 0 0 0 0 1.1561 0.0172 3.0556 H 0 0 0 0 0 0 3.3130 -0.0177 -0.4546 H 0 0 0 0 0 0 -0.9796 0.0000 -1.8123 H 0 0 0 0 0 0 -2.9168 -6.1096 -1.0305 H 0 0 0 0 0 0 -2.7799 -6.6270 0.6451 H 0 0 0 0 0 0 -3.2574 1.0258 -2.1872 H 0 0 0 0 0 0 -3.8773 2.1425 -0.9669 H 0 0 0 0 0 0 -4.6112 0.3735 0.4522 H 0 0 0 0 0 0 -5.0951 -0.1137 -1.1462 H 0 0 0 0 0 0 -5.2414 -2.3936 0.0198 H 0 0 0 0 0 0 -1.0491 0.0262 2.9737 H 0 0 0 0 0 0 -1.1715 2.3033 -2.0588 H 0 0 0 0 0 0 -0.3246 2.4281 -0.5019 H 0 0 0 0 0 0 -1.8503 3.3023 -0.7558 H 0 0 0 0 0 0 1.7234 -3.6148 -0.3959 H 0 0 0 0 0 0 0.4471 -4.1420 0.7219 H 0 0 0 0 0 0 0.2881 -4.4560 -1.0194 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 6 1 0 0 0 2 5 1 0 0 0 2 22 1 0 0 0 3 6 1 0 0 0 3 9 2 0 0 0 3 11 1 0 0 0 4 7 1 0 0 0 4 18 2 0 0 0 5 8 1 0 0 0 5 26 1 0 0 0 6 12 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 16 2 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 13 2 0 0 0 10 15 1 0 0 0 11 14 2 0 0 0 11 19 1 0 0 0 12 21 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 35 1 0 0 0 15 20 1 0 0 0 17 20 1 0 0 0 19 21 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 36 1 0 0 0 23 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > SPH1-161-809 > (STOCK1N-46164) InterBioScreen > (STOCK1N-46164) STOCK1N-46164 > (STOCK1N-46164) 8 > (STOCK1N-46164) 8SPH1-161-809 InterBioScreen > (STOCK1N-46164) RO5: 1 RO3: 0 LeadLike: 1 > (STOCK1N-46164) STOCK1N-46164 > (STOCK1N-46164) Tautomers > (STOCK1N-46164) RAR > (STOCK1N-46164) InterBioScreen > (STOCK1N-46164) 3 > (STOCK1N-46164) 8 > (STOCK1N-46164) 2 > (STOCK1N-46164) 1.023000000000000e+000 > (STOCK1N-46164) 4 > (STOCK1N-46164) 9.981000000000000e+001 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.730815 $$$$ 35SPH1-182-361 CONCORD 4.0.7 3D 1.00000 ... 33 34 0 0 1 0 1 -1.3188 0.0000 -0.7352 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.3173 0.0000 2.0144 C 0 0 0 0 0 0 2.4185 0.0000 1.2866 N 0 0 0 0 0 0 2.3478 0.0000 -0.1115 C 0 0 0 0 0 0 3.3981 0.0000 -0.7892 O 0 0 0 0 0 0 1.1653 0.0000 -0.7203 N 0 0 0 0 0 0 1.1078 0.0000 -2.1892 C 0 0 1 0 0 0 0.3149 -1.2249 -2.6814 C 0 0 1 0 0 0 -0.4604 -0.6787 -3.8947 C 0 0 1 0 0 0 -0.0651 0.8078 -3.9674 C 0 0 2 0 0 0 0.3715 1.1374 -2.6463 O 0 0 0 0 0 0 -1.2390 1.6817 -4.4068 C 0 0 0 0 0 0 -1.6598 1.2914 -5.7166 O 0 0 0 0 0 0 -0.0828 -1.3649 -5.0911 O 0 0 0 0 0 0 1.1930 -2.2858 -3.0667 O 0 0 0 0 0 0 1.3932 0.0000 3.3823 N 0 0 0 0 0 0 -0.9213 0.0000 1.9034 H 0 0 0 0 0 0 -1.6356 -1.0257 -0.9118 H 0 0 0 0 0 0 -1.2031 0.5128 -1.6877 H 0 0 0 0 0 0 -2.0682 0.5128 -0.1359 H 0 0 0 0 0 0 2.1010 0.0000 -2.6333 H 0 0 0 0 0 0 0.7180 0.9790 -4.7030 H 0 0 0 0 0 0 -1.5332 -0.7876 -3.7498 H 0 0 0 0 0 0 -0.3647 -1.5864 -1.9126 H 0 0 0 0 0 0 2.2352 -0.4761 3.6728 H 0 0 0 0 0 0 0.5884 -0.4761 3.7641 H 0 0 0 0 0 0 1.0004 -3.0950 -2.5676 H 0 0 0 0 0 0 -2.0644 1.5580 -3.7088 H 0 0 0 0 0 0 -0.9294 2.7246 -4.4211 H 0 0 0 0 0 0 -0.8529 -1.7763 -5.5137 H 0 0 0 0 0 0 -2.4058 1.8333 -6.0179 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 33 1 0 0 0 16 32 1 0 0 0 17 29 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > SPH1-182-361 > (NSC112512) NationalCancerInstitute > (NSC112512) NSC112512 > (NSC112512) 35 > (NSC112512) 35SPH1-182-361 NationalCancerInstitute > (NSC112512) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.730794 $$$$ 24SPH1-007-729 CONCORD 4.0.7 3D 1.00000 ... 32 34 0 0 1 0 1 0.0727 -0.3418 0.9286 C 0 0 0 0 0 0 0.7088 0.5275 0.0346 C 0 0 0 0 0 0 -1.3085 -0.2456 1.1354 C 0 0 0 0 0 0 -2.0537 0.7199 0.4481 C 0 0 0 0 0 0 2.0605 0.4335 -0.1678 O 0 0 0 0 0 0 0.8287 -1.3743 1.6721 C 0 0 0 0 0 0 -0.0363 1.4931 -0.6527 C 0 0 0 0 0 0 -1.4176 1.5893 -0.4459 C 0 0 0 0 0 0 2.8096 -0.0329 0.9574 C 0 0 1 0 0 0 2.3134 -1.4216 1.4008 C 0 0 0 0 0 0 4.2777 -0.0962 0.6095 C 0 0 0 0 0 0 -2.3868 2.4348 -0.9810 O 0 0 0 0 0 0 -3.4867 1.0894 0.4269 C 0 0 0 0 0 0 -3.6252 2.1070 -0.4337 C 0 0 0 0 0 0 0.2827 -2.1445 2.4604 O 0 0 0 0 0 0 5.1045 0.5988 1.2485 O 0 0 0 0 0 0 4.6710 -0.8439 -0.3185 O 0 5 0 0 0 0 -1.9311 -1.0964 2.0103 O 0 0 0 0 0 0 0.5862 2.3439 -1.5276 O 0 0 0 0 0 0 -2.6343 -2.2183 1.4702 C 0 0 0 0 0 0 1.9984 2.2081 -1.7062 C 0 0 0 0 0 0 -4.5573 2.5995 -0.6680 H 0 0 0 0 0 0 -4.2756 0.6244 0.9995 H 0 0 0 0 0 0 2.5156 -2.1467 0.6153 H 0 0 0 0 0 0 2.8379 -1.7224 2.3052 H 0 0 0 0 0 0 2.7227 0.6733 1.7805 H 0 0 0 0 0 0 2.3460 2.9469 -2.4253 H 0 0 0 0 0 0 2.5011 2.3644 -0.7541 H 0 0 0 0 0 0 2.2229 1.2094 -2.0751 H 0 0 0 0 0 0 -3.0724 -2.7964 2.2812 H 0 0 0 0 0 0 -3.4229 -1.8675 0.8079 H 0 0 0 0 0 0 -1.9427 -2.8448 0.9107 H 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 6 1 0 0 0 2 5 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 8 1 0 0 0 4 13 1 0 0 0 5 9 1 0 0 0 6 10 1 0 0 0 6 15 2 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 26 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 17 1 0 0 0 12 14 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 22 1 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 M CHG 1 17 -1 M END > SPH1-007-729 > (BTB 10038) MayBridge > (BTB 10038) BTB 10038 > (BTB 10038) 24 > (BTB 10038) 24SPH1-007-729 MayBridge > (BTB 10038) RO5: 1 RO3: 0 LeadLike: 1 > (BTB 10038) BTB 10038 > (BTB 10038) HTS Compound > (BTB 10038) HTS prices are dependant on quantity and sample size.A representative example i > (BTB 10038) sodium 4,9-dimethoxy-5-oxo-6,7-dihydro-5H-furo[3,2-g]chromene-7-carboxylate > STRUCTURE # 7736 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.73042 $$$$ 25SPH1-103-780 CONCORD 4.0.7 3D 1.00000 ... 30 31 0 0 1 0 1 0.1788 2.2924 -0.3820 O 0 0 0 0 0 0 0.6800 0.9649 -0.5583 C 0 0 2 0 0 0 0.4195 0.0934 0.6843 C 0 0 2 0 0 0 2.2187 0.9455 -0.6177 C 0 0 2 0 0 0 1.4934 -0.8504 0.7118 O 0 0 0 0 0 0 -0.8613 -0.6129 0.5384 N 0 0 0 0 0 0 2.6319 0.6580 -1.9561 O 0 0 0 0 0 0 2.6950 -0.1866 0.3111 C 0 0 1 0 0 0 -1.8097 -0.4450 1.4556 C 0 0 0 0 0 0 -1.0595 -1.4339 -0.5403 C 0 0 0 0 0 0 3.6548 -1.1373 -0.4028 C 0 0 0 0 0 0 -1.6029 0.3098 2.4302 O 0 0 0 0 0 0 -3.0378 -1.1069 1.3383 N 0 0 0 0 0 0 -2.2156 -2.0918 -0.7023 C 0 0 0 0 0 0 4.8194 -0.4176 -0.8157 O 0 0 0 0 0 0 -3.2738 -1.9079 0.3160 C 0 0 0 0 0 0 -2.4099 -2.9006 -1.7657 F 0 0 0 0 0 0 -4.4749 -2.5564 0.1997 N 0 0 0 0 0 0 0.4473 0.7102 1.5801 H 0 0 0 0 0 0 3.2459 0.1993 1.1663 H 0 0 0 0 0 0 0.2408 0.5267 -1.4520 H 0 0 0 0 0 0 2.6012 1.8944 -0.2476 H 0 0 0 0 0 0 -0.4432 2.5259 -1.0888 H 0 0 0 0 0 0 -0.2728 -1.5526 -1.2705 H 0 0 0 0 0 0 3.1900 1.3691 -2.3079 H 0 0 0 0 0 0 3.1626 -1.5619 -1.2752 H 0 0 0 0 0 0 3.9443 -1.9372 0.2755 H 0 0 0 0 0 0 5.4451 -1.0014 -1.2723 H 0 0 0 0 0 0 -4.8528 -2.7328 1.1197 H 0 0 0 0 0 0 -4.3388 -3.4335 -0.2822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 3 19 1 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 4 22 1 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 7 25 1 0 0 0 8 11 1 0 0 0 8 20 1 0 0 0 9 12 2 0 0 0 9 13 1 0 0 0 10 14 2 0 0 0 10 24 1 0 0 0 11 15 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 13 16 2 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 15 28 1 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > SPH1-103-780 > (F3504) Sigma_Aldrich_Family > (F3504) F3504 > (F3504) 25 > (F3504) 25SPH1-103-780 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (F3504) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2000 SIGMA-ALDRICH CO. > SIGMA > F3504 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.729111 $$$$ 28SPH1-405-149 CONCORD 4.0.7 3D 1.00000 ... 46 49 0 0 1 0 1 -1.1892 0.6517 -0.7263 C 0 0 0 0 0 0 0.0420 0.3100 0.0004 N 0 0 0 0 0 0 0.0415 0.3064 1.3704 C 0 0 0 0 0 0 1.1451 0.0000 2.0657 C 0 0 0 0 0 0 2.3794 -0.3385 1.3223 C 0 0 0 0 0 0 3.4240 -0.6283 1.9033 O 0 0 0 0 0 0 2.2986 -0.3123 -0.0750 N 0 0 0 0 0 0 1.1778 -0.0014 -0.6992 C 0 0 0 0 0 0 1.1420 0.0134 -2.4688 S 0 0 0 0 0 0 1.1300 0.0000 3.5757 C 0 0 1 0 0 0 0.4735 1.2627 4.0801 C 0 0 0 0 0 0 -0.3770 1.2418 5.1919 C 0 0 0 0 0 0 -0.9732 2.4268 5.6395 C 0 0 0 0 0 0 -0.7188 3.6327 4.9753 C 0 0 0 0 0 0 0.1317 3.6536 3.8636 C 0 0 0 0 0 0 0.7279 2.4686 3.4160 C 0 0 0 0 0 0 1.5603 2.4891 2.3280 O 0 0 0 0 0 0 1.7902 3.7440 1.6821 C 0 0 0 0 0 0 0.2083 4.9432 3.4075 O 0 0 0 0 0 0 -0.2719 5.7637 4.4756 C 0 0 0 0 0 0 -1.1621 4.9096 5.1987 O 0 0 0 0 0 0 -0.6696 -0.0437 5.9279 C 0 0 0 0 0 0 0.2908 -1.1888 5.5568 C 0 0 0 0 0 0 1.3133 -2.4381 3.7153 C 0 0 0 0 0 0 -1.1098 0.6222 2.0424 O 0 0 0 0 0 0 0.4800 -1.2502 4.0751 N 0 3 2 0 0 0 -1.2201 1.7248 -0.9030 H 0 0 0 0 0 0 -2.0533 0.3565 -0.1349 H 0 0 0 0 0 0 -1.2054 0.1269 -1.6792 H 0 0 0 0 0 0 -1.6427 -0.1706 2.2106 H 0 0 0 0 0 0 2.4076 -0.3352 -2.6825 H 0 0 0 0 0 0 2.1841 0.0000 3.8452 H 0 0 0 0 0 0 0.5451 6.1060 5.1072 H 0 0 0 0 0 0 -0.7904 6.6414 4.0953 H 0 0 0 0 0 0 1.2525 -1.0257 6.0388 H 0 0 0 0 0 0 -0.1178 -2.1333 5.9097 H 0 0 0 0 0 0 -1.6928 -0.3513 5.7220 H 0 0 0 0 0 0 -0.6187 0.1356 6.9998 H 0 0 0 0 0 0 -1.6294 2.4107 6.4972 H 0 0 0 0 0 0 -0.4331 -1.3853 3.6072 H 0 0 0 0 0 0 2.2918 -2.3498 4.1827 H 0 0 0 0 0 0 1.4306 -2.4849 2.6346 H 0 0 0 0 0 0 0.8240 -3.3442 4.0665 H 0 0 0 0 0 0 2.4667 3.6010 0.8421 H 0 0 0 0 0 0 0.8450 4.1453 1.3224 H 0 0 0 0 0 0 2.2338 4.4406 2.3904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 26 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 26 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 30 1 0 0 0 26 40 1 0 0 0 M CHG 1 26 1 M END > SPH1-405-149 > (PHAR036308) Ambinter > (PHAR036308) PHAR036308 > (PHAR036308) 28 > (PHAR036308) 28SPH1-405-149 Ambinter 28SPH1-405-150 Ambinter 28SPH1-405-151 Ambinter 28SPH1-405-152 Ambinter 38SPH1-051-158 Pharmeks 38SPH1-051-159 Pharmeks 38SPH1-051-160 Pharmeks 38SPH1-051-161 Pharmeks > (PHAR036308) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.72793 $$$$ 35SPH1-188-433 CONCORD 4.0.7 3D 1.00000 ... 32 33 0 0 1 0 1 -1.3188 0.0000 -0.7352 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.3173 0.0000 2.0144 C 0 0 0 0 0 0 2.4185 0.0000 1.2866 N 0 0 0 0 0 0 2.3478 0.0000 -0.1115 C 0 0 0 0 0 0 3.3981 0.0000 -0.7892 O 0 0 0 0 0 0 1.1653 0.0000 -0.7203 N 0 0 0 0 0 0 1.1078 0.0000 -2.1892 C 0 0 1 0 0 0 0.3156 -1.2253 -2.6816 C 0 0 0 0 0 0 -0.4600 -0.6790 -3.8946 C 0 0 1 0 0 0 -0.0646 0.8075 -3.9674 C 0 0 2 0 0 0 0.3722 1.1378 -2.6464 O 0 0 0 0 0 0 -1.2385 1.6813 -4.4070 C 0 0 0 0 0 0 -1.6593 1.2907 -5.7167 O 0 0 0 0 0 0 -0.0828 -1.3652 -5.0912 O 0 0 0 0 0 0 1.3932 0.0000 3.3823 N 0 0 0 0 0 0 -0.9213 0.0000 1.9034 H 0 0 0 0 0 0 -1.6356 -1.0257 -0.9118 H 0 0 0 0 0 0 -1.2031 0.5128 -1.6877 H 0 0 0 0 0 0 -2.0682 0.5128 -0.1359 H 0 0 0 0 0 0 2.1015 0.0000 -2.6322 H 0 0 0 0 0 0 -0.3592 -1.5966 -1.9133 H 0 0 0 0 0 0 0.9795 -2.0382 -2.9683 H 0 0 0 0 0 0 0.7184 0.9785 -4.7031 H 0 0 0 0 0 0 -1.5327 -0.7878 -3.7494 H 0 0 0 0 0 0 2.2352 -0.4761 3.6728 H 0 0 0 0 0 0 0.5884 -0.4761 3.7641 H 0 0 0 0 0 0 -2.0639 1.5578 -3.7090 H 0 0 0 0 0 0 -0.9288 2.7242 -4.4216 H 0 0 0 0 0 0 -0.8531 -1.7765 -5.5136 H 0 0 0 0 0 0 -2.4053 1.8325 -6.0181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 32 1 0 0 0 16 31 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > SPH1-188-433 > (NSC119852) NationalCancerInstitute > (NSC119852) NSC119852 > (NSC119852) 35 > (NSC119852) 35SPH1-188-433 NationalCancerInstitute > (NSC119852) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.727913 $$$$ 39SPH1-002-820 CONCORD 4.0.7 3D 1.00000 ... 32 33 0 0 1 0 1 -1.2957 0.0000 -0.7753 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.1749 0.0000 2.0445 N 0 0 0 0 0 0 2.3489 0.0000 1.4196 C 0 0 0 0 0 0 3.4062 0.0000 2.0865 O 0 0 0 0 0 0 2.4102 0.0000 0.0209 N 0 0 0 0 0 0 1.3042 0.0000 -0.6995 C 0 0 0 0 0 0 1.3625 0.0000 -2.0682 N 0 0 0 0 0 0 1.1374 0.0000 3.5140 C 0 0 1 0 0 0 0.3520 1.2253 4.0172 C 0 0 0 0 0 0 -0.4070 0.6790 5.2406 C 0 0 1 0 0 0 -0.0107 -0.8075 5.3080 C 0 0 2 0 0 0 0.4081 -1.1378 3.9812 O 0 0 0 0 0 0 -1.1785 -1.6813 5.7635 C 0 0 0 0 0 0 -1.5815 -1.2907 7.0788 O 0 0 0 0 0 0 -0.0137 1.3652 6.4319 O 0 0 0 0 0 0 -0.9397 0.0000 1.8722 H 0 0 0 0 0 0 -1.6069 1.0257 -0.9616 H 0 0 0 0 0 0 -2.0630 -0.5128 -0.1993 H 0 0 0 0 0 0 -1.1507 -0.5128 -1.7238 H 0 0 0 0 0 0 2.2007 0.4761 -2.3695 H 0 0 0 0 0 0 0.5529 0.4761 -2.4397 H 0 0 0 0 0 0 2.1370 0.0000 3.9435 H 0 0 0 0 0 0 -0.3332 1.5966 3.2581 H 0 0 0 0 0 0 1.0197 2.0382 4.2948 H 0 0 0 0 0 0 0.7822 -0.9785 6.0330 H 0 0 0 0 0 0 -1.4817 0.7878 5.1100 H 0 0 0 0 0 0 -2.0133 -1.5578 5.0768 H 0 0 0 0 0 0 -0.8687 -2.7242 5.7739 H 0 0 0 0 0 0 -0.7781 1.7765 6.8648 H 0 0 0 0 0 0 -2.3233 -1.8325 7.3904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 32 1 0 0 0 17 31 1 0 0 0 M END > SPH1-002-820 > (1835) PubChem > (1835) 1835 > (1835) 39 > (1835) 39SPH1-002-820 PubChem 39SPH1-043-609 PubChem > (1835) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.727848 $$$$ 26SPH1-573-906 CONCORD 4.0.7 3D 1.00000 ... 35 35 0 0 0 0 1 0.0740 -0.2004 -0.1908 C 0 0 0 0 0 0 1.2761 -0.8257 -0.7859 C 0 0 0 0 0 0 -1.1379 -0.5972 -0.5684 N 0 0 0 0 0 0 2.5518 -0.4080 -0.3883 C 0 0 0 0 0 0 -2.3320 0.0237 0.0226 C 0 0 0 0 0 0 2.6874 0.5795 0.5515 O 0 0 0 0 0 0 4.0102 0.9729 0.9260 C 0 0 0 0 0 0 0.1957 0.6862 0.6531 O 0 0 0 0 0 0 3.9440 1.9351 1.8418 F 0 0 0 0 0 0 4.6585 -0.0739 1.4288 F 0 0 0 0 0 0 1.1377 -1.8348 -1.7463 C 0 0 0 0 0 0 -3.5860 -0.6088 -0.5794 C 0 0 0 0 0 0 -2.3257 -0.1973 1.5345 C 0 0 0 0 0 0 -2.3257 1.5229 -0.2729 C 0 0 0 0 0 0 -4.7476 -0.0047 -0.0044 O 0 0 0 0 0 0 -3.4873 0.4068 2.1095 O 0 0 0 0 0 0 -3.4873 2.1270 0.3020 O 0 0 0 0 0 0 3.6890 -0.9994 -0.9512 C 0 0 0 0 0 0 2.2749 -2.4262 -2.3092 C 0 0 0 0 0 0 3.5505 -2.0086 -1.9117 C 0 0 0 0 0 0 4.4278 -2.4648 -2.3459 H 0 0 0 0 0 0 2.1681 -3.2047 -3.0501 H 0 0 0 0 0 0 0.1536 -2.1570 -2.0529 H 0 0 0 0 0 0 4.6731 -0.6772 -0.6446 H 0 0 0 0 0 0 -1.2378 -1.3253 -1.2613 H 0 0 0 0 0 0 4.5405 1.3414 0.0504 H 0 0 0 0 0 0 -3.5906 -0.4514 -1.6559 H 0 0 0 0 0 0 -3.5906 -1.6762 -0.3690 H 0 0 0 0 0 0 -1.4329 0.2530 1.9632 H 0 0 0 0 0 0 -2.3303 -1.2648 1.7449 H 0 0 0 0 0 0 -1.4329 1.9733 0.1557 H 0 0 0 0 0 0 -2.3303 1.6803 -1.3494 H 0 0 0 0 0 0 -5.5582 -0.3906 -0.3718 H 0 0 0 0 0 0 -3.5056 0.2794 3.0708 H 0 0 0 0 0 0 -3.5056 3.0809 0.1273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 8 2 0 0 0 2 4 2 0 0 0 2 11 1 0 0 0 3 5 1 0 0 0 3 25 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 5 12 1 0 0 0 5 13 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 7 26 1 0 0 0 11 19 2 0 0 0 11 23 1 0 0 0 12 15 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 16 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 17 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 20 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 M END > SPH1-573-906 > (TV0186257) TimTec > (TV0186257) TV0186257 > (TV0186257) 26 > (TV0186257) 26SPH1-573-906 TimTec > (TV0186257) RO5: 1 RO3: 0 LeadLike: 1 > (TV0186257) TV0186257 > (TV0186257) Virtual > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.727318 $$$$ 25SPH1-177-157 CONCORD 4.0.7 3D 1.00000 ... 32 33 0 0 1 0 1 -1.0854 0.0000 -0.6199 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3300 N 0 0 0 0 0 0 1.2058 0.0000 -0.7112 N 0 0 0 0 0 0 -1.2795 0.0000 2.0535 C 0 0 2 0 0 0 1.1740 0.0000 2.0361 C 0 0 0 0 0 0 2.3615 0.0000 -0.0734 C 0 0 0 0 0 0 -1.3493 1.1378 2.9168 O 0 0 0 0 0 0 -1.3546 -1.2253 2.9833 C 0 0 0 0 0 0 2.3568 0.0000 1.4065 C 0 0 0 0 0 0 3.5424 0.0000 -0.7680 N 0 0 0 0 0 0 -2.3236 0.8075 3.9100 C 0 0 1 0 0 0 -2.0779 -0.6790 4.2282 C 0 0 1 0 0 0 3.6501 0.0000 2.1859 C 0 0 0 0 0 0 -2.1770 1.6813 5.1549 C 0 0 0 0 0 0 -3.3144 -1.3652 4.4407 O 0 0 0 0 0 0 -3.1487 1.2907 6.1286 O 0 0 0 0 0 0 1.1457 0.0000 3.1157 H 0 0 0 0 0 0 -2.1284 0.0000 1.3729 H 0 0 0 0 0 0 -0.3625 -1.5966 3.2315 H 0 0 0 0 0 0 -1.9135 -2.0382 2.5243 H 0 0 0 0 0 0 -3.3362 0.9785 3.5506 H 0 0 0 0 0 0 -1.4577 -0.7878 5.1154 H 0 0 0 0 0 0 3.4145 -0.4761 -1.6495 H 0 0 0 0 0 0 4.2506 -0.4761 -0.2279 H 0 0 0 0 0 0 3.9607 -1.0257 2.3731 H 0 0 0 0 0 0 3.5021 0.5128 3.1340 H 0 0 0 0 0 0 4.4193 0.5128 1.6123 H 0 0 0 0 0 0 -1.1786 1.5578 5.5692 H 0 0 0 0 0 0 -2.3318 2.7242 4.8863 H 0 0 0 0 0 0 -3.3373 -1.7765 5.3189 H 0 0 0 0 0 0 -3.0752 1.8325 6.9299 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 7 2 0 0 0 5 8 1 0 0 0 5 9 1 0 0 0 5 19 1 0 0 0 6 10 2 0 0 0 6 18 1 0 0 0 7 10 1 0 0 0 7 11 1 0 0 0 8 12 1 0 0 0 9 13 1 0 0 0 9 20 1 0 0 0 9 21 1 0 0 0 10 14 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 22 1 0 0 0 13 16 1 0 0 0 13 23 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 17 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 M END > SPH1-177-157 > (324973) Sigma_Aldrich_Family > (324973) 324973 > (324973) 25 > (324973) 25SPH1-177-157 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (324973) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2004 SIGMA-ALDRICH CO. > 324973 > 32,497-3 > ALDRICH > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.726964 $$$$ 26SPH1-826-804 CONCORD 4.0.7 3D 1.00000 ... 32 33 0 0 1 0 1 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 1.2058 0.0000 2.0412 N 0 0 0 0 0 0 0.0000 0.0000 1.3300 C 0 0 0 0 0 0 -1.2795 0.0000 -0.7235 C 0 0 2 0 0 0 1.1740 0.0000 -0.7061 C 0 0 0 0 0 0 2.3568 0.0000 -0.0764 C 0 0 0 0 0 0 2.3615 0.0000 1.4034 C 0 0 0 0 0 0 -1.3493 -1.1378 -1.5868 O 0 0 0 0 0 0 -1.3546 1.2253 -1.6533 C 0 0 0 0 0 0 -2.3236 -0.8075 -2.5800 C 0 0 1 0 0 0 -2.0779 0.6790 -2.8982 C 0 0 1 0 0 0 -1.0854 0.0000 1.9499 O 0 0 0 0 0 0 3.5424 0.0000 2.0980 N 0 0 0 0 0 0 3.6501 0.0000 -0.8559 C 0 0 0 0 0 0 -3.3144 1.3652 -3.1107 O 0 0 0 0 0 0 -2.1770 -1.6813 -3.8249 C 0 0 0 0 0 0 -3.1487 -1.2907 -4.7986 O 0 0 0 0 0 0 1.1457 0.0000 -1.7857 H 0 0 0 0 0 0 -2.1284 0.0000 -0.0429 H 0 0 0 0 0 0 -0.3625 1.5966 -1.9015 H 0 0 0 0 0 0 -1.9135 2.0382 -1.1943 H 0 0 0 0 0 0 -3.3362 -0.9785 -2.2206 H 0 0 0 0 0 0 -1.4577 0.7878 -3.7855 H 0 0 0 0 0 0 3.9607 1.0257 -1.0431 H 0 0 0 0 0 0 3.5021 -0.5128 -1.8040 H 0 0 0 0 0 0 4.4193 -0.5128 -0.2823 H 0 0 0 0 0 0 3.4145 0.4761 2.9795 H 0 0 0 0 0 0 4.2506 0.4761 1.5579 H 0 0 0 0 0 0 -1.1786 -1.5578 -4.2392 H 0 0 0 0 0 0 -2.3318 -2.7242 -3.5563 H 0 0 0 0 0 0 -3.3372 1.7765 -3.9889 H 0 0 0 0 0 0 -3.0752 -1.8325 -5.5999 H 0 0 0 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 3 1 0 0 0 2 7 2 0 0 0 3 12 2 0 0 0 4 8 1 0 0 0 4 9 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 13 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 9 20 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 22 1 0 0 0 11 15 1 0 0 0 11 23 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 32 1 0 0 0 M END > SPH1-826-804 > (ST5319926) TimTec > (ST5319926) ST5319926 > (ST5319926) 26 > (ST5319926) 26SPH1-826-804 TimTec > (ST5319926) RO5: 1 RO3: 0 LeadLike: 1 > (ST5319926) ST5319926 > (ST5319926) TimTec > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.726962 $$$$ 35SPH1-192-433 CONCORD 4.0.7 3D 1.00000 ... 39 41 0 0 1 0 1 -1.3076 0.0000 -0.7549 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3999 C 0 0 0 0 0 0 1.2124 0.0000 2.0999 C 0 0 0 0 0 0 2.4248 0.0000 1.3999 C 0 0 0 0 0 0 2.4248 0.0000 0.0000 C 0 0 0 0 0 0 1.2124 0.0000 -0.6999 C 0 0 0 0 0 0 1.2124 0.0000 -2.2100 C 0 0 0 0 0 0 3.4464 0.0000 2.3791 N 0 0 0 0 0 0 2.8780 0.0000 3.5815 C 0 0 0 0 0 0 3.5034 0.0000 4.6638 O 0 0 0 0 0 0 1.5524 0.0000 3.4735 N 0 0 0 0 0 0 4.8920 0.0000 2.1122 C 0 0 1 0 0 0 5.2658 -1.2249 1.2571 C 0 0 1 0 0 0 6.3558 -0.6787 0.3162 C 0 0 1 0 0 0 6.4842 0.8078 0.6970 C 0 0 2 0 0 0 5.2391 1.1374 1.3181 O 0 0 0 0 0 0 6.7513 1.6817 -0.5275 C 0 0 0 0 0 0 7.9875 1.2914 -1.1312 O 0 0 0 0 0 0 7.5939 -1.3649 0.5189 O 0 0 0 0 0 0 5.7726 -2.2858 2.0711 O 0 0 0 0 0 0 0.8981 0.0000 4.2429 H 0 0 0 0 0 0 -0.9353 0.0000 1.9400 H 0 0 0 0 0 0 3.3601 0.0000 -0.5399 H 0 0 0 0 0 0 -1.6217 1.0257 -0.9363 H 0 0 0 0 0 0 -2.0659 -0.5128 -0.1670 H 0 0 0 0 0 0 -1.1776 -0.5128 -1.7056 H 0 0 0 0 0 0 1.2124 -1.0257 -2.5726 H 0 0 0 0 0 0 2.1007 0.5128 -2.5726 H 0 0 0 0 0 0 0.3240 0.5128 -2.5726 H 0 0 0 0 0 0 5.4735 0.0000 3.0317 H 0 0 0 0 0 0 7.3242 0.9790 1.3670 H 0 0 0 0 0 0 6.0590 -0.7876 -0.7247 H 0 0 0 0 0 0 4.4077 -1.5864 0.6943 H 0 0 0 0 0 0 5.2511 -3.0950 1.9518 H 0 0 0 0 0 0 5.9425 1.5580 -1.2447 H 0 0 0 0 0 0 6.8097 2.7246 -0.2231 H 0 0 0 0 0 0 7.9021 -1.7763 -0.3036 H 0 0 0 0 0 0 8.1791 1.8333 -1.9126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 32 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 39 1 0 0 0 20 38 1 0 0 0 21 35 1 0 0 0 M END > SPH1-192-433 > (NSC124156) NationalCancerInstitute > (NSC124156) NSC124156 > (NSC124156) 35 > (NSC124156) 35SPH1-192-433 NationalCancerInstitute > (NSC124156) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.725855 $$$$ 35SPH1-058-800 CONCORD 4.0.7 3D 1.00000 ... 34 36 0 0 1 0 1 2.0133 -0.4588 0.6398 C 0 0 0 0 0 0 1.2746 -0.2905 1.7450 C 0 0 0 0 0 0 0.0803 0.2777 1.3879 N 0 0 0 0 0 0 0.0950 0.4588 0.0301 C 0 0 0 0 0 0 1.2989 0.0000 -0.4353 N 0 0 0 0 0 0 1.7441 0.0000 -1.8363 C 0 0 1 0 0 0 2.6392 1.2249 -2.1005 C 0 0 1 0 0 0 3.7087 0.6787 -3.0646 C 0 0 1 0 0 0 3.3469 -0.8078 -3.2395 C 0 0 2 0 0 0 2.5753 -1.1374 -2.0817 O 0 0 0 0 0 0 4.5953 -1.6817 -3.3517 C 0 0 0 0 0 0 5.3486 -1.2914 -4.5029 O 0 0 0 0 0 0 3.6621 1.3649 -4.3183 O 0 0 0 0 0 0 1.8948 2.2858 -2.7049 O 0 0 0 0 0 0 -1.0606 1.0147 -0.3589 C 0 0 0 0 0 0 -1.8882 1.2069 0.8529 C 0 0 0 0 0 0 -1.1940 0.7629 1.8841 N 0 0 0 0 0 0 -1.4394 1.3706 -1.7446 C 0 0 0 0 0 0 -0.9876 2.3903 -2.2630 O 0 0 0 0 0 0 -2.2683 0.5877 -2.4293 N 0 0 0 0 0 0 3.0050 -0.8846 0.6028 H 0 0 0 0 0 0 1.5710 -0.5578 2.7485 H 0 0 0 0 0 0 -2.8800 1.6331 0.8873 H 0 0 0 0 0 0 0.9043 0.0000 -2.5281 H 0 0 0 0 0 0 2.7870 -0.9790 -4.1566 H 0 0 0 0 0 0 4.7046 0.7876 -2.6402 H 0 0 0 0 0 0 3.0905 1.5864 -1.1789 H 0 0 0 0 0 0 -2.5269 0.8305 -3.3750 H 0 0 0 0 0 0 -2.6394 -0.2496 -2.0037 H 0 0 0 0 0 0 1.9480 3.0950 -2.1727 H 0 0 0 0 0 0 5.2059 -1.5580 -2.4597 H 0 0 0 0 0 0 4.3006 -2.7246 -3.4476 H 0 0 0 0 0 0 4.5168 1.7763 -4.5214 H 0 0 0 0 0 0 6.1478 -1.8333 -4.5954 H 0 0 0 0 0 0 1 2 2 0 0 0 1 5 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 15 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 25 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 34 1 0 0 0 13 33 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > SPH1-058-800 > (NSC370401) NationalCancerInstitute > (NSC370401) NSC370401 > (NSC370401) 35 > (NSC370401) 35SPH1-058-800 NationalCancerInstitute > (NSC370401) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.725675 $$$$ 35SPH1-194-916 CONCORD 4.0.7 3D 1.00000 ... 31 32 0 0 1 0 1 -1.2951 0.0000 -0.7762 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.1781 0.0000 2.0392 N 0 0 0 0 0 0 2.3507 0.0000 1.4117 C 0 0 0 0 0 0 3.4034 0.0000 2.0858 O 0 0 0 0 0 0 2.4302 0.0000 0.0840 N 0 0 0 0 0 0 1.3052 0.0000 -0.6976 C 0 0 0 0 0 0 1.4047 0.0000 -2.4047 S 0 0 0 0 0 0 1.1455 0.0000 3.5088 C 0 0 1 0 0 0 0.3618 1.2253 4.0146 C 0 0 0 0 0 0 -0.3931 0.6790 5.2406 C 0 0 1 0 0 0 0.0033 -0.8075 5.3066 C 0 0 2 0 0 0 0.4178 -1.1378 3.9785 O 0 0 0 0 0 0 -1.1628 -1.6813 5.7661 C 0 0 0 0 0 0 -1.5613 -1.2907 7.0827 O 0 0 0 0 0 0 0.0042 1.3652 6.4306 O 0 0 0 0 0 0 3.3389 0.0000 -0.3569 H 0 0 0 0 0 0 -0.9385 0.0000 1.8743 H 0 0 0 0 0 0 -1.6062 1.0257 -0.9627 H 0 0 0 0 0 0 -2.0629 -0.5128 -0.2007 H 0 0 0 0 0 0 -1.1495 -0.5128 -1.7247 H 0 0 0 0 0 0 2.1466 0.0000 3.9350 H 0 0 0 0 0 0 -0.3260 1.5966 3.2578 H 0 0 0 0 0 0 1.0305 2.0382 4.2900 H 0 0 0 0 0 0 0.7988 -0.9785 6.0289 H 0 0 0 0 0 0 -1.4682 0.7878 5.1136 H 0 0 0 0 0 0 -1.9999 -1.5578 5.0822 H 0 0 0 0 0 0 -0.8529 -2.7242 5.7754 H 0 0 0 0 0 0 -0.7587 1.7765 6.8660 H 0 0 0 0 0 0 -2.3021 -1.8325 7.3968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 31 1 0 0 0 17 30 1 0 0 0 M END > SPH1-194-916 > (NSC127514) NationalCancerInstitute > (NSC127514) NSC127514 > (NSC127514) 35 > (NSC127514) 35SPH1-194-916 NationalCancerInstitute > (NSC127514) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.725652 $$$$ 35SPH1-117-847 CONCORD 4.0.7 3D 1.00000 ... 33 35 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3999 C 0 0 0 0 0 0 -1.2137 0.0000 2.2469 C 0 0 0 0 0 0 -2.7730 0.0000 1.5452 S 0 0 0 0 0 0 -1.0553 0.0000 3.6077 N 0 0 0 0 0 0 0.1473 0.0000 4.1754 C 0 0 0 0 0 0 0.2204 0.0000 5.4232 O 0 0 0 0 0 0 1.2757 0.0000 3.4713 N 0 0 0 0 0 0 1.2363 0.0000 2.0568 C 0 0 0 0 0 0 2.3658 0.0000 1.3358 N 0 0 0 0 0 0 2.3344 0.0000 -0.0037 C 0 0 0 0 0 0 1.1661 0.0000 -0.6600 N 0 0 0 0 0 0 2.5710 0.0000 4.1664 C 0 0 1 0 0 0 3.3972 -1.2249 3.7324 C 0 0 1 0 0 0 4.8361 -0.6787 3.6792 C 0 0 1 0 0 0 4.6984 0.8078 4.0567 C 0 0 2 0 0 0 3.3382 1.1374 3.7634 O 0 0 0 0 0 0 5.6723 1.6817 3.2675 C 0 0 0 0 0 0 7.0146 1.2914 3.5689 O 0 0 0 0 0 0 5.6760 -1.3649 4.6111 O 0 0 0 0 0 0 3.2842 -2.2858 4.6846 O 0 0 0 0 0 0 -1.8757 0.0000 4.1969 H 0 0 0 0 0 0 3.2600 0.0000 -0.5601 H 0 0 0 0 0 0 -0.9329 0.0000 -0.5439 H 0 0 0 0 0 0 2.4503 0.0000 5.2477 H 0 0 0 0 0 0 4.9354 0.9790 5.1047 H 0 0 0 0 0 0 5.2550 -0.7876 2.6810 H 0 0 0 0 0 0 3.0791 -1.5864 2.7568 H 0 0 0 0 0 0 2.9516 -3.0950 4.2657 H 0 0 0 0 0 0 5.4891 1.5580 2.2022 H 0 0 0 0 0 0 5.5276 2.7246 3.5417 H 0 0 0 0 0 0 6.4307 -1.7763 4.1615 H 0 0 0 0 0 0 7.6525 1.8333 3.0786 H 0 0 0 0 0 0 1 2 2 0 0 0 1 12 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 33 1 0 0 0 20 32 1 0 0 0 21 29 1 0 0 0 M END > SPH1-117-847 > (NSC666557) NationalCancerInstitute > (NSC666557) NSC666557 > (NSC666557) 35 > (NSC666557) 35SPH1-117-847 NationalCancerInstitute > (NSC666557) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.725287 $$$$ 28SPH1-405-363 CONCORD 4.0.7 3D 1.00000 ... 49 52 0 0 1 0 1 -1.2410 2.1475 -0.9741 C 0 0 0 0 0 0 -1.1917 0.6425 -0.7263 C 0 0 0 0 0 0 0.0408 0.3057 0.0004 N 0 0 0 0 0 0 0.0403 0.3021 1.3704 C 0 0 0 0 0 0 1.1451 0.0000 2.0657 C 0 0 0 0 0 0 2.3807 -0.3337 1.3224 C 0 0 0 0 0 0 3.4264 -0.6194 1.9034 O 0 0 0 0 0 0 2.2998 -0.3079 -0.0750 N 0 0 0 0 0 0 1.1778 -0.0014 -0.6992 C 0 0 0 0 0 0 1.1420 0.0132 -2.4688 S 0 0 0 0 0 0 1.1300 0.0000 3.5757 C 0 0 1 0 0 0 0.4735 1.2627 4.0801 C 0 0 0 0 0 0 -0.3770 1.2418 5.1919 C 0 0 0 0 0 0 -0.9732 2.4268 5.6395 C 0 0 0 0 0 0 -0.7188 3.6327 4.9753 C 0 0 0 0 0 0 0.1317 3.6536 3.8636 C 0 0 0 0 0 0 0.7279 2.4686 3.4160 C 0 0 0 0 0 0 1.5603 2.4891 2.3280 O 0 0 0 0 0 0 1.7902 3.7440 1.6821 C 0 0 0 0 0 0 0.2083 4.9432 3.4075 O 0 0 0 0 0 0 -0.2719 5.7637 4.4756 C 0 0 0 0 0 0 -1.1621 4.9096 5.1987 O 0 0 0 0 0 0 -0.6696 -0.0437 5.9279 C 0 0 0 0 0 0 0.2908 -1.1888 5.5568 C 0 0 0 0 0 0 1.3133 -2.4381 3.7153 C 0 0 0 0 0 0 -1.1122 0.6134 2.0424 O 0 0 0 0 0 0 0.4800 -1.2502 4.0751 N 0 3 2 0 0 0 -2.0546 0.3440 -0.1349 H 0 0 0 0 0 0 -1.2058 0.1176 -1.6792 H 0 0 0 0 0 0 -1.6420 -0.1814 2.2106 H 0 0 0 0 0 0 2.4089 -0.3305 -2.6824 H 0 0 0 0 0 0 2.1841 0.0000 3.8452 H 0 0 0 0 0 0 0.5451 6.1060 5.1072 H 0 0 0 0 0 0 -0.7904 6.6414 4.0953 H 0 0 0 0 0 0 1.2525 -1.0257 6.0388 H 0 0 0 0 0 0 -0.1178 -2.1333 5.9097 H 0 0 0 0 0 0 -1.6928 -0.3513 5.7220 H 0 0 0 0 0 0 -0.6187 0.1356 6.9998 H 0 0 0 0 0 0 -1.6294 2.4107 6.4972 H 0 0 0 0 0 0 -0.4331 -1.3853 3.6072 H 0 0 0 0 0 0 -2.1532 2.3968 -1.5121 H 0 0 0 0 0 0 -0.3780 2.4461 -1.5656 H 0 0 0 0 0 0 -1.2268 2.6725 -0.0213 H 0 0 0 0 0 0 2.2918 -2.3498 4.1827 H 0 0 0 0 0 0 1.4306 -2.4849 2.6346 H 0 0 0 0 0 0 0.8240 -3.3442 4.0665 H 0 0 0 0 0 0 2.4667 3.6010 0.8421 H 0 0 0 0 0 0 0.8450 4.1453 1.3224 H 0 0 0 0 0 0 2.2338 4.4406 2.3904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 1 43 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 27 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 27 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 30 1 0 0 0 27 40 1 0 0 0 M CHG 1 27 1 M END > SPH1-405-363 > (PHAR044226) Ambinter > (PHAR044226) PHAR044226 > (PHAR044226) 28 > (PHAR044226) 28SPH1-405-363 Ambinter 28SPH1-405-364 Ambinter 28SPH1-405-365 Ambinter 28SPH1-405-366 Ambinter 38SPH1-051-328 Pharmeks 38SPH1-051-329 Pharmeks 38SPH1-051-330 Pharmeks 38SPH1-051-331 Pharmeks > (PHAR044226) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.723225 $$$$ 35SPH1-227-982 CONCORD 4.0.7 3D 1.00000 ... 33 35 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.7062 0.0000 1.8107 S 0 0 0 0 0 0 2.3864 0.0000 0.1767 C 0 0 0 0 0 0 1.3304 0.0000 -0.6482 C 0 0 0 0 0 0 1.5732 0.0000 -2.1082 C 0 0 0 0 0 0 2.8199 0.0000 -2.5416 N 0 0 0 0 0 0 3.8862 0.0000 -1.6343 C 0 0 0 0 0 0 5.0612 0.0000 -2.0608 O 0 0 0 0 0 0 3.6618 0.0000 -0.3234 N 0 0 0 0 0 0 4.8018 0.0000 0.6046 C 0 0 1 0 0 0 4.7192 1.2249 1.5342 C 0 0 1 0 0 0 5.2237 0.6787 2.8828 C 0 0 1 0 0 0 5.5192 -0.8078 2.6105 C 0 0 2 0 0 0 4.7251 -1.1374 1.4678 O 0 0 0 0 0 0 5.1656 -1.6817 3.8130 C 0 0 0 0 0 0 5.9602 -1.2914 4.9360 O 0 0 0 0 0 0 6.4071 1.3649 3.2994 O 0 0 0 0 0 0 5.5546 2.2858 1.0635 O 0 0 0 0 0 0 0.5257 0.0000 -2.9912 N 0 0 0 0 0 0 -0.8592 0.0000 1.9942 H 0 0 0 0 0 0 -0.9157 0.0000 -0.5725 H 0 0 0 0 0 0 0.7999 0.4761 -3.8387 H 0 0 0 0 0 0 -0.2631 0.4761 -2.5778 H 0 0 0 0 0 0 5.7534 0.0000 0.0772 H 0 0 0 0 0 0 6.5777 -0.9790 2.4260 H 0 0 0 0 0 0 4.4636 0.7876 3.6536 H 0 0 0 0 0 0 3.6963 1.5864 1.6160 H 0 0 0 0 0 0 5.0399 3.0950 0.9177 H 0 0 0 0 0 0 4.1118 -1.5580 4.0538 H 0 0 0 0 0 0 5.3629 -2.7246 3.5740 H 0 0 0 0 0 0 6.2825 1.7763 4.1690 H 0 0 0 0 0 0 5.7531 -1.8333 5.7134 H 0 0 0 0 0 0 1 2 2 0 0 0 1 5 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 26 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 33 1 0 0 0 18 32 1 0 0 0 19 29 1 0 0 0 20 23 1 0 0 0 20 24 1 0 0 0 M END > SPH1-227-982 > (NSC234180) NationalCancerInstitute > (NSC234180) NSC234180 > (NSC234180) 35 > (NSC234180) 35SPH1-227-982 NationalCancerInstitute > (NSC234180) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.722604 $$$$ 25SPH1-019-444 CONCORD 4.0.7 3D 1.00000 ... 29 30 0 0 1 0 1 0.2960 2.3924 -0.4215 O 0 0 0 0 0 0 0.6860 1.0226 -0.5489 C 0 0 2 0 0 0 0.4100 0.2343 0.7448 C 0 0 2 0 0 0 2.2150 0.8793 -0.6638 C 0 0 2 0 0 0 1.4083 -0.7888 0.7804 O 0 0 0 0 0 0 -0.9262 -0.3749 0.6820 N 0 0 0 0 0 0 2.5501 0.4969 -2.0003 O 0 0 0 0 0 0 2.6401 -0.2416 0.3027 C 0 0 1 0 0 0 -1.8296 -0.0975 1.6179 C 0 0 0 0 0 0 -1.2433 -1.2297 -0.3406 C 0 0 0 0 0 0 3.4942 -1.2977 -0.3972 C 0 0 0 0 0 0 -1.5448 0.6817 2.5527 O 0 0 0 0 0 0 -3.1006 -0.6808 1.5526 N 0 0 0 0 0 0 -2.4376 -1.7871 -0.4151 N 0 0 0 0 0 0 4.6929 -0.6925 -0.8884 O 0 0 0 0 0 0 -3.3975 -1.5032 0.5636 C 0 0 0 0 0 0 -4.6399 -2.0766 0.4953 N 0 0 0 0 0 0 0.5216 0.8888 1.6067 H 0 0 0 0 0 0 3.2534 0.1398 1.1165 H 0 0 0 0 0 0 0.1784 0.5785 -1.4026 H 0 0 0 0 0 0 2.6841 1.8115 -0.3565 H 0 0 0 0 0 0 -0.3344 2.6404 -1.1157 H 0 0 0 0 0 0 -0.5051 -1.4507 -1.0973 H 0 0 0 0 0 0 3.1465 1.1443 -2.4079 H 0 0 0 0 0 0 2.9357 -1.7232 -1.2283 H 0 0 0 0 0 0 3.7486 -2.0849 0.3095 H 0 0 0 0 0 0 5.2528 -1.3448 -1.3377 H 0 0 0 0 0 0 -4.8809 -2.2434 -0.4712 H 0 0 0 0 0 0 -4.6341 -2.9533 0.9968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 3 18 1 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 4 21 1 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 7 24 1 0 0 0 8 11 1 0 0 0 8 19 1 0 0 0 9 12 2 0 0 0 9 13 1 0 0 0 10 14 2 0 0 0 10 23 1 0 0 0 11 15 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 13 16 2 0 0 0 14 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > SPH1-019-444 > (R284505) Sigma_Aldrich_Family > (R284505) R284505 > (R284505) 25 > (R284505) 25SPH1-019-444 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) 25SPH1-100-272 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) 25SPH1-100-393 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (R284505) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2000 SIGMA-ALDRICH CO. > SALOR > R284505 > > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.721293 $$$$ 35SPH1-066-355 CONCORD 4.0.7 3D 1.00000 ... 42 43 0 0 1 0 1 -2.2108 0.9675 -0.3690 C 0 0 0 0 0 0 -0.3436 2.4009 0.2780 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 1.5399 C 0 0 2 0 0 0 0.9687 -1.0512 2.1127 C 0 0 1 0 0 0 2.3368 -0.9732 1.4100 C 0 0 2 0 0 0 2.2094 -1.0795 -0.0102 O 0 0 0 0 0 0 1.4398 0.0000 -0.5461 C 0 0 1 0 0 0 1.4189 -0.0799 -2.0138 N 0 0 0 0 0 0 0.8670 -1.1732 -2.6279 C 0 0 0 0 0 0 0.8287 -1.2834 -3.9628 C 0 0 0 0 0 0 1.4043 -0.1816 -4.7659 C 0 0 0 0 0 0 1.9264 0.8539 -4.1356 N 0 0 0 0 0 0 1.9358 0.9095 -2.7367 C 0 0 0 0 0 0 2.4356 1.9000 -2.1608 O 0 0 0 0 0 0 1.3954 -0.2354 -6.1348 N 0 0 0 0 0 0 3.2552 -2.0761 1.9344 C 0 0 0 0 0 0 3.4073 -1.9371 3.3495 O 0 0 0 0 0 0 1.1449 -0.8149 3.5120 O 0 0 0 0 0 0 -1.3224 -0.2758 2.0090 O 0 0 0 0 0 0 -0.7399 1.1943 -0.5107 N 0 3 0 0 0 0 1.9226 0.9481 -0.3188 H 0 0 0 0 0 0 -0.5385 -0.8692 -0.3716 H 0 0 0 0 0 0 2.8340 -0.0407 1.6689 H 0 0 0 0 0 0 0.2912 0.9856 1.8969 H 0 0 0 0 0 0 0.5473 -2.0434 1.9657 H 0 0 0 0 0 0 -0.5083 1.3430 -1.5084 H 0 0 0 0 0 0 -1.3939 -0.1135 2.9625 H 0 0 0 0 0 0 0.4529 -1.9652 -2.0215 H 0 0 0 0 0 0 0.3915 -2.1493 -4.4377 H 0 0 0 0 0 0 2.8198 -3.0477 1.7102 H 0 0 0 0 0 0 4.2287 -1.9958 1.4554 H 0 0 0 0 0 0 0.8552 -1.5801 4.0330 H 0 0 0 0 0 0 -2.7493 1.8367 -0.7407 H 0 0 0 0 0 0 -2.4993 0.0894 -0.9430 H 0 0 0 0 0 0 -2.4542 0.8112 0.6798 H 0 0 0 0 0 0 -0.6976 3.2970 -0.2275 H 0 0 0 0 0 0 0.7403 2.4376 0.3645 H 0 0 0 0 0 0 -0.7851 2.3462 1.2708 H 0 0 0 0 0 0 3.9875 -2.6277 3.7063 H 0 0 0 0 0 0 1.3457 0.7016 -6.5082 H 0 0 0 0 0 0 0.5934 -0.7647 -6.4458 H 0 0 0 0 0 0 1 21 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 21 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 21 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 40 1 0 0 0 19 33 1 0 0 0 20 28 1 0 0 0 21 27 1 0 0 0 M CHG 1 21 1 M END > SPH1-066-355 > (NSC401853) NationalCancerInstitute > (NSC401853) NSC401853 > (NSC401853) 35 > (NSC401853) 35SPH1-066-355 NationalCancerInstitute > (NSC401853) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.721051 $$$$ 35SPH1-219-571 CONCORD 4.0.7 3D 1.00000 ... 32 34 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3200 N 0 0 0 0 0 0 1.2401 0.0000 1.9695 C 0 0 0 0 0 0 1.4104 0.0000 3.4397 C 0 0 0 0 0 0 2.6343 0.0000 3.9342 N 0 0 0 0 0 0 3.7440 0.0000 3.0807 C 0 0 0 0 0 0 4.8965 0.0000 3.5647 O 0 0 0 0 0 0 3.5847 0.0000 1.7603 N 0 0 0 0 0 0 2.3356 0.0000 1.1977 C 0 0 0 0 0 0 1.7097 0.0000 -0.4578 S 0 0 0 0 0 0 4.7692 0.0000 0.8897 C 0 0 1 0 0 0 4.7326 -1.2249 -0.0428 C 0 0 1 0 0 0 5.3031 -0.6787 -1.3649 C 0 0 1 0 0 0 5.5848 0.8078 -1.0782 C 0 0 2 0 0 0 4.7353 1.1374 0.0237 O 0 0 0 0 0 0 5.2910 1.6817 -2.2967 C 0 0 0 0 0 0 6.1401 1.2914 -3.3791 O 0 0 0 0 0 0 6.5057 -1.3649 -1.7225 O 0 0 0 0 0 0 5.5437 -2.2858 0.4685 O 0 0 0 0 0 0 0.3207 0.0000 4.2699 N 0 0 0 0 0 0 -0.8567 0.0000 -0.6575 H 0 0 0 0 0 0 0.5526 -0.4761 5.1299 H 0 0 0 0 0 0 -0.4468 -0.4761 3.8180 H 0 0 0 0 0 0 5.6936 0.0000 1.4634 H 0 0 0 0 0 0 6.6329 0.9790 -0.8416 H 0 0 0 0 0 0 4.5820 -0.7876 -2.1722 H 0 0 0 0 0 0 3.7150 -1.5864 -0.1750 H 0 0 0 0 0 0 5.0225 -3.0950 0.5887 H 0 0 0 0 0 0 4.2504 1.5580 -2.5893 H 0 0 0 0 0 0 5.4763 2.7246 -2.0482 H 0 0 0 0 0 0 6.4242 -1.7763 -2.5971 H 0 0 0 0 0 0 5.9717 1.8333 -4.1659 H 0 0 0 0 0 0 1 2 2 0 0 0 1 10 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 9 2 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 32 1 0 0 0 18 31 1 0 0 0 19 28 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 M END > SPH1-219-571 > (NSC210728) NationalCancerInstitute > (NSC210728) NSC210728 > (NSC210728) 35 > (NSC210728) 35SPH1-219-571 NationalCancerInstitute > (NSC210728) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.719819 $$$$ 35SPH1-085-252 CONCORD 4.0.7 3D 1.00000 ... 29 30 0 0 1 0 1 2.3102 0.5908 0.0726 C 0 0 0 0 0 0 2.2312 0.5706 1.4102 C 0 0 0 0 0 0 1.1671 0.0000 2.0574 N 0 0 0 0 0 0 0.1756 -0.5539 1.3653 C 0 0 0 0 0 0 -0.7880 -1.0702 1.9713 O 0 0 0 0 0 0 0.1993 -0.5650 -0.0345 N 0 0 0 0 0 0 1.2062 -0.0260 -0.6961 C 0 0 0 0 0 0 1.2288 -0.0372 -2.0659 N 0 0 0 0 0 0 1.1209 0.0000 3.5267 C 0 0 1 0 0 0 1.8771 -1.2249 4.0736 C 0 0 0 0 0 0 2.5651 -0.6787 5.3385 C 0 0 1 0 0 0 2.1657 0.8078 5.3831 C 0 0 2 0 0 0 1.8231 1.1374 4.0345 O 0 0 0 0 0 0 3.3057 1.6817 5.9041 C 0 0 0 0 0 0 3.6331 1.2914 7.2403 O 0 0 0 0 0 0 2.1041 -1.3649 6.5053 O 0 0 0 0 0 0 1.0561 -2.2341 4.3499 F 0 0 0 0 0 0 2.7554 -1.7005 3.1953 F 0 0 0 0 0 0 3.0254 1.0147 1.9918 H 0 0 0 0 0 0 3.1532 1.0429 -0.4286 H 0 0 0 0 0 0 0.7391 -0.8533 -2.4040 H 0 0 0 0 0 0 2.1862 -0.0620 -2.3867 H 0 0 0 0 0 0 0.0988 0.0000 3.8997 H 0 0 0 0 0 0 1.3326 0.9790 6.0617 H 0 0 0 0 0 0 3.6454 -0.7876 5.2695 H 0 0 0 0 0 0 4.1783 1.5580 5.2661 H 0 0 0 0 0 0 2.9958 2.7246 5.8966 H 0 0 0 0 0 0 2.8426 -1.7763 6.9811 H 0 0 0 0 0 0 4.3561 1.8333 7.5935 H 0 0 0 0 0 0 1 2 2 0 0 0 1 7 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 29 1 0 0 0 16 28 1 0 0 0 M END > SPH1-085-252 > (NSC613327) NationalCancerInstitute > (NSC613327) NSC613327 > (NSC613327) 35 > (NSC613327) 35SPH1-085-252 NationalCancerInstitute 39SPH1-001-777 PubChem 39SPH1-018-902 PubChem > (NSC613327) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.719667 $$$$ 25SPH1-104-187 CONCORD 4.0.7 3D 1.00000 ... 32 31 0 0 1 0 1 1.6505 0.5719 -0.4540 C 0 0 0 0 0 0 0.8243 1.4819 0.4536 C 0 0 2 0 0 0 2.9973 0.5181 0.0237 O 0 0 0 0 0 0 1.0897 -0.7434 -0.4481 O 0 0 0 0 0 0 -0.6607 1.1717 0.2703 C 0 0 0 0 0 0 1.0716 2.8481 0.1115 O 0 0 0 0 0 0 3.6414 1.7928 -0.0451 C 0 0 0 0 0 0 1.8239 -1.6426 -1.2831 C 0 0 0 0 0 0 -1.4339 2.0234 1.1198 O 0 0 0 0 0 0 5.1463 1.6126 0.1324 C 0 0 0 0 0 0 1.1781 -3.0244 -1.2343 C 0 0 0 0 0 0 -2.9740 1.7538 0.9781 P 0 0 0 0 0 0 -3.2627 0.3590 1.3413 O 0 0 0 0 0 0 -3.7641 2.7174 1.9332 O 0 0 0 0 0 0 -3.4159 2.0102 -0.5064 O 0 0 0 0 0 0 1.6409 0.9657 -1.4680 H 0 0 0 0 0 0 1.1049 1.3112 1.4908 H 0 0 0 0 0 0 -0.8489 0.1323 0.5306 H 0 0 0 0 0 0 -0.9414 1.3423 -0.7669 H 0 0 0 0 0 0 0.5569 3.4464 0.6754 H 0 0 0 0 0 0 3.2575 2.4360 0.7440 H 0 0 0 0 0 0 3.4424 2.2481 -1.0130 H 0 0 0 0 0 0 2.8506 -1.7095 -0.9295 H 0 0 0 0 0 0 1.8164 -1.2747 -2.3070 H 0 0 0 0 0 0 5.6363 2.5826 0.0802 H 0 0 0 0 0 0 5.5300 0.9694 -0.6566 H 0 0 0 0 0 0 5.3453 1.1574 1.1004 H 0 0 0 0 0 0 1.7368 -3.7084 -1.8697 H 0 0 0 0 0 0 0.1514 -2.9575 -1.5880 H 0 0 0 0 0 0 1.1857 -3.3923 -0.2105 H 0 0 0 0 0 0 -4.7107 2.5331 1.8288 H 0 0 0 0 0 0 -4.3684 1.8378 -0.5697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 16 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 2 17 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 5 18 1 0 0 0 5 19 1 0 0 0 6 20 1 0 0 0 7 10 1 0 0 0 7 21 1 0 0 0 7 22 1 0 0 0 8 11 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 12 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 M END > SPH1-104-187 > (G5376) Sigma_Aldrich_Family > (G5376) G5376 > (G5376) 25 > (G5376) 25SPH1-104-187 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (G5376) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2000 SIGMA-ALDRICH CO. > SIGMA > G5376 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.719653 $$$$ 35SPH1-209-527 CONCORD 4.0.7 3D 1.00000 ... 30 30 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.5399 C 0 0 2 0 0 0 1.1901 -0.7365 1.8330 O 0 0 0 0 0 0 2.1452 -0.5753 0.7810 C 0 0 2 0 0 0 1.3992 0.0000 -0.2947 O 0 0 0 0 0 0 2.7767 -1.9082 0.3817 C 0 0 0 0 0 0 3.7259 -2.6547 1.9000 Br 0 0 0 0 0 0 -1.2487 -0.6633 2.1190 C 0 0 2 0 0 0 -2.4861 0.1327 1.7066 C 0 0 2 0 0 0 -3.7348 -0.5306 2.2856 C 0 0 2 0 0 0 -4.9722 0.2654 1.8732 C 0 0 0 0 0 0 -6.1408 -0.3554 2.4151 O 0 0 0 0 0 0 -3.6408 -0.5604 3.7122 O 0 0 0 0 0 0 -2.5801 0.1624 0.2800 O 0 0 0 0 0 0 -1.1547 -0.6931 3.5456 O 0 0 0 0 0 0 -0.4950 -0.8817 -0.4016 H 0 0 0 0 0 0 -0.4950 0.8817 -0.4016 H 0 0 0 0 0 0 0.0260 1.0065 1.9522 H 0 0 0 0 0 0 2.9730 0.0628 1.0832 H 0 0 0 0 0 0 -1.3284 -1.6799 1.7395 H 0 0 0 0 0 0 1.9973 -2.5986 0.0661 H 0 0 0 0 0 0 3.4733 -1.7481 -0.4385 H 0 0 0 0 0 0 -2.4064 1.1492 2.0861 H 0 0 0 0 0 0 -1.9379 -1.1107 3.9369 H 0 0 0 0 0 0 -3.8145 -1.5472 1.9061 H 0 0 0 0 0 0 -3.3597 0.6634 -0.0065 H 0 0 0 0 0 0 -5.0437 0.2880 0.7878 H 0 0 0 0 0 0 -4.8925 1.2819 2.2527 H 0 0 0 0 0 0 -4.4240 -0.9780 4.1036 H 0 0 0 0 0 0 -6.9411 0.1330 2.1663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 30 1 0 0 0 13 29 1 0 0 0 14 26 1 0 0 0 15 24 1 0 0 0 M END > SPH1-209-527 > (NSC179652) NationalCancerInstitute > (NSC179652) NSC179652 > (NSC179652) 35 > (NSC179652) 35SPH1-209-527 NationalCancerInstitute > (NSC179652) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.718632 $$$$ 8SPH1-146-420 CONCORD 4.0.7 3D 1.00000 ... 45 48 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0012 0.0741 1.3379 C 0 0 0 0 0 0 1.1771 0.0744 2.0407 N 0 0 0 0 0 0 2.3769 -0.0014 1.3835 C 0 0 0 0 0 0 1.2971 -0.0818 -0.7080 C 0 0 0 0 0 0 2.4125 -0.0783 0.0162 N 0 0 0 0 0 0 -2.0703 -1.2630 -0.4706 C 0 0 0 0 0 0 -1.2989 0.0000 -0.7700 C 0 0 1 0 0 0 -1.3775 -2.4699 -0.3172 C 0 0 0 0 0 0 -2.0789 -3.6492 -0.0394 C 0 0 0 0 0 0 -3.4645 -1.2355 -0.3461 C 0 0 0 0 0 0 -2.0499 1.2296 -0.4785 N 0 0 0 0 0 0 -3.4731 -3.6217 0.0849 C 0 0 0 0 0 0 -4.1659 -2.4149 -0.0683 C 0 0 0 0 0 0 3.8366 0.0000 2.2742 S 0 0 0 0 0 0 -1.6573 -4.9383 0.1539 O 0 0 0 0 0 0 -3.9037 -4.8941 0.3544 O 0 0 0 0 0 0 1.3422 -0.1513 -1.9352 O 0 0 0 0 0 0 -4.2265 0.0578 -0.5087 C 0 0 0 0 0 0 -2.8199 -5.7563 -0.0019 C 0 0 0 0 0 0 -3.3753 1.1900 -1.1130 C 0 0 0 0 0 0 -1.1890 0.1505 2.0118 O 0 0 0 0 0 0 1.1516 0.1565 3.5082 C 0 0 0 0 0 0 -0.0132 -2.4968 -0.4389 O 0 0 0 0 0 0 -1.3017 2.3913 -0.9801 C 0 0 0 0 0 0 0.6508 -3.7525 -0.2741 C 0 0 0 0 0 0 3.3056 -0.1336 -0.4521 H 0 0 0 0 0 0 -0.9822 0.0000 -1.8109 H 0 0 0 0 0 0 -2.9183 -6.1096 -1.0262 H 0 0 0 0 0 0 -2.7789 -6.6270 0.6492 H 0 0 0 0 0 0 -3.2606 1.0258 -2.1825 H 0 0 0 0 0 0 -3.8787 2.1425 -0.9612 H 0 0 0 0 0 0 -4.6105 0.3735 0.4590 H 0 0 0 0 0 0 -5.0968 -0.1137 -1.1387 H 0 0 0 0 0 0 -5.2414 -2.3936 0.0275 H 0 0 0 0 0 0 -1.5208 -0.7337 2.2329 H 0 0 0 0 0 0 1.1116 -0.8468 3.9269 H 0 0 0 0 0 0 0.2743 0.7168 3.8248 H 0 0 0 0 0 0 2.0497 0.6603 3.8589 H 0 0 0 0 0 0 -1.1745 2.3033 -2.0570 H 0 0 0 0 0 0 -0.3254 2.4281 -0.5014 H 0 0 0 0 0 0 -1.8515 3.3023 -0.7531 H 0 0 0 0 0 0 1.7229 -3.6148 -0.3984 H 0 0 0 0 0 0 0.4482 -4.1420 0.7213 H 0 0 0 0 0 0 0.2866 -4.4560 -1.0199 H 0 0 0 0 0 0 1 2 2 0 0 0 1 5 1 0 0 0 1 8 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 6 1 0 0 0 4 15 2 0 0 0 5 6 1 0 0 0 5 18 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 7 11 1 0 0 0 8 12 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 13 2 0 0 0 10 16 1 0 0 0 11 14 2 0 0 0 11 19 1 0 0 0 12 21 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 35 1 0 0 0 16 20 1 0 0 0 17 20 1 0 0 0 19 21 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > SPH1-146-420 > (STOCK1N-16667) InterBioScreen > (STOCK1N-16667) STOCK1N-16667 > (STOCK1N-16667) 8 > (STOCK1N-16667) 8SPH1-146-420 InterBioScreen > (STOCK1N-16667) RO5: 1 RO3: 0 LeadLike: 1 > (STOCK1N-16667) STOCK1N-16667 > (STOCK1N-16667) DNC > (STOCK1N-16667) InterBioScreen > (STOCK1N-16667) 2 > (STOCK1N-16667) 8 > (STOCK1N-16667) 2 > (STOCK1N-16667) -3.000000000000000e-003 > (STOCK1N-16667) 4 > (STOCK1N-16667) 8.895000000000003e+001 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.71736 $$$$ 35SPH1-192-434 CONCORD 4.0.7 3D 1.00000 ... 42 44 0 0 1 0 1 -1.3076 0.0000 -0.7549 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3999 C 0 0 0 0 0 0 1.2124 0.0000 2.0999 C 0 0 0 0 0 0 2.4248 0.0000 1.3999 C 0 0 0 0 0 0 2.4248 0.0000 0.0000 C 0 0 0 0 0 0 1.2124 0.0000 -0.6999 C 0 0 0 0 0 0 1.2124 0.0000 -2.2100 C 0 0 0 0 0 0 3.4475 0.0000 2.3779 N 0 0 0 0 0 0 2.8419 0.0000 3.6067 C 0 0 0 0 0 0 1.5297 0.0000 3.4635 N 0 0 0 0 0 0 3.5012 0.0000 4.8076 O 0 0 0 0 0 0 2.7175 0.0000 6.0038 C 0 0 0 0 0 0 4.8951 0.0000 2.1220 C 0 0 1 0 0 0 5.2754 -1.2249 1.2697 C 0 0 1 0 0 0 6.3725 -0.6787 0.3372 C 0 0 1 0 0 0 6.4981 0.8078 0.7190 C 0 0 2 0 0 0 5.2483 1.1374 1.3306 O 0 0 0 0 0 0 6.7744 1.6817 -0.5035 C 0 0 0 0 0 0 8.0152 1.2914 -1.0978 O 0 0 0 0 0 0 7.6090 -1.3649 0.5493 O 0 0 0 0 0 0 5.7760 -2.2858 2.0876 O 0 0 0 0 0 0 -0.9353 0.0000 1.9400 H 0 0 0 0 0 0 3.3601 0.0000 -0.5399 H 0 0 0 0 0 0 -1.6217 -1.0257 -0.9363 H 0 0 0 0 0 0 -1.1776 0.5128 -1.7056 H 0 0 0 0 0 0 -2.0659 0.5128 -0.1670 H 0 0 0 0 0 0 1.2124 -1.0257 -2.5726 H 0 0 0 0 0 0 2.1007 0.5128 -2.5726 H 0 0 0 0 0 0 0.3240 0.5128 -2.5726 H 0 0 0 0 0 0 5.4697 0.0000 3.0459 H 0 0 0 0 0 0 7.3329 0.9790 1.3953 H 0 0 0 0 0 0 6.0836 -0.7876 -0.7060 H 0 0 0 0 0 0 4.4216 -1.5864 0.7005 H 0 0 0 0 0 0 3.3768 0.0000 6.8693 H 0 0 0 0 0 0 2.0898 0.8883 6.0261 H 0 0 0 0 0 0 2.0898 -0.8883 6.0261 H 0 0 0 0 0 0 5.2555 -3.0950 1.9644 H 0 0 0 0 0 0 5.9711 1.5580 -1.2268 H 0 0 0 0 0 0 6.8305 2.7246 -0.1987 H 0 0 0 0 0 0 7.9235 -1.7763 -0.2709 H 0 0 0 0 0 0 8.2127 1.8333 -1.8777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 32 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 42 1 0 0 0 21 41 1 0 0 0 22 38 1 0 0 0 M END > SPH1-192-434 > (NSC124157) NationalCancerInstitute > (NSC124157) NSC124157 > (NSC124157) 35 > (NSC124157) 35SPH1-192-434 NationalCancerInstitute > (NSC124157) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.716813 $$$$ 25SPH1-013-408 CONCORD 4.0.7 3D 1.00000 ... 26 25 0 0 1 0 1 1.7865 -0.1571 -0.6791 C 0 0 1 0 0 0 -0.5199 -0.4969 0.2104 C 0 0 1 0 0 0 -1.7756 0.2068 0.7230 C 0 0 2 0 0 0 0.5308 0.5466 -0.1665 C 0 0 2 0 0 0 2.7752 1.4861 -2.5745 Cl 0 0 0 0 0 0 -2.5926 -1.2313 2.8525 Cl 0 0 0 0 0 0 0.0005 -1.3490 1.2342 O 0 0 0 0 0 0 0.0104 1.3987 -1.1903 O 0 0 0 0 0 0 -2.8100 -0.8374 1.1407 C 0 0 1 0 0 0 -4.1250 -0.3145 0.9352 O 0 0 0 0 0 0 2.8876 0.8753 -0.9171 C 0 0 2 0 0 0 4.1650 0.2637 -0.7200 O 0 0 0 0 0 0 2.2284 -1.1101 0.2910 O 0 0 0 0 0 0 -2.3190 1.0276 -0.3142 O 0 0 0 0 0 0 1.5605 -0.6680 -1.6125 H 0 0 0 0 0 0 0.7806 1.1423 0.7089 H 0 0 0 0 0 0 2.7687 1.7001 -0.2177 H 0 0 0 0 0 0 3.0261 -1.5708 -0.0124 H 0 0 0 0 0 0 4.8817 0.9008 -0.8659 H 0 0 0 0 0 0 -0.7697 -1.0927 -0.6650 H 0 0 0 0 0 0 0.5668 2.1849 -1.3042 H 0 0 0 0 0 0 -1.5198 0.8267 1.5797 H 0 0 0 0 0 0 -0.5072 -2.1734 1.2915 H 0 0 0 0 0 0 -2.6796 -1.7367 0.5423 H 0 0 0 0 0 0 -3.1188 1.4857 -0.0120 H 0 0 0 0 0 0 -4.8004 -0.9608 1.1938 H 0 0 0 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 1 13 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 2 20 1 0 0 0 3 9 1 0 0 0 3 14 1 0 0 0 3 22 1 0 0 0 4 8 1 0 0 0 4 16 1 0 0 0 5 11 1 0 0 0 6 9 1 0 0 0 7 23 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 19 1 0 0 0 13 18 1 0 0 0 14 25 1 0 0 0 M END > SPH1-013-408 > (S965898) Sigma_Aldrich_Family > (S965898) S965898 > (S965898) 25 > (S965898) 25SPH1-013-408 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (S965898) RO5: 0 RO3: 0 LeadLike: 0 > (C) 2000 SIGMA-ALDRICH CO. > SALOR > S965898 > > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.715531 $$$$ 35SPH1-036-461 CONCORD 4.0.7 3D 1.00000 ... 30 33 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 N 0 0 0 0 0 0 1.1466 0.0000 2.0334 C 0 0 0 0 0 0 2.3672 0.0000 1.3477 C 0 0 0 0 0 0 2.3343 0.0000 -0.0518 C 0 0 0 0 0 0 1.1525 0.0000 -0.6834 N 0 0 0 0 0 0 3.6834 0.0000 -0.4789 N 0 0 0 0 0 0 4.4655 0.0000 0.5967 C 0 0 0 0 0 0 5.7151 0.0000 0.5670 O 0 0 0 0 0 0 3.7354 0.0000 1.7084 N 0 0 0 0 0 0 4.1427 0.0000 -1.8753 C 0 0 2 0 0 0 3.5734 1.2259 -2.6133 C 0 0 2 0 0 0 3.2400 0.7201 -3.9746 C 0 0 1 0 0 0 4.1457 1.7440 -3.7614 O 0 0 0 0 0 0 3.6369 -0.7674 -3.9415 C 0 0 1 0 0 0 3.6140 -1.1383 -2.5606 O 0 0 0 0 0 0 2.6138 -1.5950 -4.7182 C 0 0 0 0 0 0 2.6075 -1.1823 -6.0873 O 0 0 0 0 0 0 1.1241 0.0000 3.4352 N 0 0 0 0 0 0 4.0968 0.0000 2.6515 H 0 0 0 0 0 0 -0.9384 0.0000 -0.5345 H 0 0 0 0 0 0 0.3586 0.4373 3.9280 H 0 0 0 0 0 0 1.8734 -0.4373 3.9523 H 0 0 0 0 0 0 5.2286 0.0000 -1.9417 H 0 0 0 0 0 0 4.6414 -0.8909 -4.3408 H 0 0 0 0 0 0 2.2504 0.9483 -4.3650 H 0 0 0 0 0 0 2.8078 1.7939 -2.0889 H 0 0 0 0 0 0 1.6252 -1.4447 -4.2896 H 0 0 0 0 0 0 2.8788 -2.6485 -4.6582 H 0 0 0 0 0 0 1.9643 -1.6945 -6.6019 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 22 1 0 0 0 19 23 1 0 0 0 M END > SPH1-036-461 > (NSC293371) NationalCancerInstitute > (NSC293371) NSC293371 > (NSC293371) 35 > (NSC293371) 35SPH1-036-461 NationalCancerInstitute > (NSC293371) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.715118 $$$$ 25SPH1-101-932 CONCORD 4.0.7 3D 1.00000 ... 30 31 0 0 1 0 1 -0.0269 -0.0532 -2.0908 O 0 0 0 0 0 0 0.5513 1.1252 -1.5235 C 0 0 1 0 0 0 0.2912 1.2083 -0.0080 C 0 0 2 0 0 0 2.0900 1.0722 -1.5585 C 0 0 1 0 0 0 1.3647 0.4827 0.5968 O 0 0 0 0 0 0 -0.9900 0.5638 0.3141 N 0 0 0 0 0 0 2.5937 2.3529 -1.9471 O 0 0 0 0 0 0 2.5663 0.7560 -0.1287 C 0 0 1 0 0 0 -1.9419 1.2578 0.9314 C 0 0 0 0 0 0 -1.1957 -0.7480 -0.0237 C 0 0 0 0 0 0 3.5253 -0.4332 -0.1025 C 0 0 0 0 0 0 -1.7382 2.4537 1.2326 O 0 0 0 0 0 0 -3.1695 0.6637 1.2475 N 0 0 0 0 0 0 -2.3493 -1.3711 0.2526 C 0 0 0 0 0 0 4.6900 -0.1235 -0.8720 O 0 0 0 0 0 0 -3.4077 -0.5976 0.9395 C 0 0 0 0 0 0 -4.6092 -1.1783 1.2491 N 0 0 0 0 0 0 0.3197 2.2468 0.3150 H 0 0 0 0 0 0 3.1178 1.5875 0.3050 H 0 0 0 0 0 0 0.1706 2.0023 -2.0423 H 0 0 0 0 0 0 2.4037 0.2707 -2.2239 H 0 0 0 0 0 0 -0.6332 0.1707 -2.8140 H 0 0 0 0 0 0 -0.4091 -1.2927 -0.5245 H 0 0 0 0 0 0 -2.5021 -2.4056 -0.0177 H 0 0 0 0 0 0 3.1359 2.2845 -2.7485 H 0 0 0 0 0 0 3.0325 -1.3060 -0.5257 H 0 0 0 0 0 0 3.8149 -0.6430 0.9252 H 0 0 0 0 0 0 5.3153 -0.8650 -0.8702 H 0 0 0 0 0 0 -4.9865 -0.7481 2.0814 H 0 0 0 0 0 0 -4.4737 -2.1658 1.4124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 3 18 1 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 4 21 1 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 7 25 1 0 0 0 8 11 1 0 0 0 8 19 1 0 0 0 9 12 2 0 0 0 9 13 1 0 0 0 10 14 2 0 0 0 10 23 1 0 0 0 11 15 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 13 16 2 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > SPH1-101-932 > (C1768) Sigma_Aldrich_Family > (C1768) C1768 > (C1768) 25 > (C1768) 25SPH1-101-932 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (C1768) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2000 SIGMA-ALDRICH CO. > SIGMA > C1768 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.714871 $$$$ 25SPH1-007-376 CONCORD 4.0.7 3D 1.00000 ... 33 33 0 0 1 0 1 1.3279 -1.2719 -0.3841 C 0 0 2 0 0 0 -0.1180 -0.8796 -0.6838 C 0 0 2 0 0 0 2.0330 -0.2202 0.2803 O 0 0 0 0 0 0 -0.8529 -0.6031 0.6270 C 0 0 1 0 0 0 3.3815 -0.3317 -0.1822 C 0 0 0 0 0 0 3.2639 -0.6642 -1.5681 O 0 0 0 0 0 0 2.1274 -1.5253 -1.6755 C 0 0 0 0 0 0 -2.2990 -0.2108 0.3272 C 0 0 2 0 0 0 -0.7674 -1.9477 -1.3783 O 0 0 0 0 0 0 -0.8369 -1.7794 1.4397 O 0 0 0 0 0 0 -2.3151 0.9656 -0.4857 O 0 0 0 0 0 0 4.1564 0.9670 0.0217 C 0 0 0 0 0 0 4.1553 -1.3972 0.5890 C 0 0 0 0 0 0 -4.3872 0.4328 1.3574 O 0 0 0 0 0 0 -3.0339 0.0657 1.6380 C 0 0 0 0 0 0 2.4305 -2.5675 -1.7513 H 0 0 0 0 0 0 1.5357 -1.2861 -2.5567 H 0 0 0 0 0 0 1.2669 -2.1661 0.2324 H 0 0 0 0 0 0 -0.1302 0.0155 -1.3022 H 0 0 0 0 0 0 3.6549 1.7752 -0.5064 H 0 0 0 0 0 0 5.1661 0.8517 -0.3667 H 0 0 0 0 0 0 4.2005 1.2001 1.0835 H 0 0 0 0 0 0 3.6529 -2.3567 0.4850 H 0 0 0 0 0 0 5.1651 -1.4714 0.1908 H 0 0 0 0 0 0 4.1994 -1.1230 1.6409 H 0 0 0 0 0 0 -0.3589 0.2095 1.1552 H 0 0 0 0 0 0 -1.6889 -1.7217 -1.5801 H 0 0 0 0 0 0 -2.7931 -1.0235 -0.2013 H 0 0 0 0 0 0 -1.2986 -1.6282 2.2793 H 0 0 0 0 0 0 -3.0217 -0.8294 2.2564 H 0 0 0 0 0 0 -2.5399 0.8783 2.1663 H 0 0 0 0 0 0 -3.2243 1.2348 -0.6897 H 0 0 0 0 0 0 -4.8752 0.6136 2.1760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 7 1 0 0 0 1 18 1 0 0 0 2 4 1 0 0 0 2 9 1 0 0 0 2 19 1 0 0 0 3 5 1 0 0 0 4 8 1 0 0 0 4 10 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 16 1 0 0 0 7 17 1 0 0 0 8 11 1 0 0 0 8 15 1 0 0 0 8 28 1 0 0 0 9 27 1 0 0 0 10 29 1 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 M END > SPH1-007-376 > (59531) Sigma_Aldrich_Family > (59531) 59531 > (59531) 25 > (59531) 25SPH1-007-376 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (59531) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2000 ALDRICH CHEMICAL CO., INC. > 59531 > > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.713749 $$$$ 25SPH1-100-651 CONCORD 4.0.7 3D 1.00000 ... 29 30 0 0 1 0 1 0.1896 2.2941 -0.3848 O 0 0 0 0 0 0 0.6913 0.9667 -0.5614 C 0 0 2 0 0 0 0.4301 0.0946 0.6806 C 0 0 2 0 0 0 2.2300 0.9478 -0.6195 C 0 0 2 0 0 0 1.5041 -0.8490 0.7085 O 0 0 0 0 0 0 -0.8505 -0.6120 0.5334 N 0 0 0 0 0 0 2.6444 0.6610 -1.9578 O 0 0 0 0 0 0 2.7059 -0.1847 0.3091 C 0 0 1 0 0 0 -1.8098 -0.4554 1.4411 C 0 0 0 0 0 0 -1.0763 -1.4844 -0.6026 N 0 0 0 0 0 0 3.6665 -1.1348 -0.4045 C 0 0 0 0 0 0 -1.6093 0.2979 2.4182 O 0 0 0 0 0 0 -3.0393 -1.1154 1.3270 N 0 0 0 0 0 0 -2.2340 -2.1085 -0.7142 C 0 0 0 0 0 0 4.8313 -0.4146 -0.8161 O 0 0 0 0 0 0 -3.2865 -1.9184 0.3090 C 0 0 0 0 0 0 -4.4911 -2.5620 0.2018 N 0 0 0 0 0 0 0.4570 0.7110 1.5767 H 0 0 0 0 0 0 3.2560 0.2009 1.1648 H 0 0 0 0 0 0 0.2529 0.5289 -1.4556 H 0 0 0 0 0 0 2.6121 1.8966 -0.2487 H 0 0 0 0 0 0 -0.4319 2.5277 -1.0920 H 0 0 0 0 0 0 -2.4142 -2.7609 -1.5558 H 0 0 0 0 0 0 3.2026 1.3724 -2.3088 H 0 0 0 0 0 0 3.1751 -1.5592 -1.2775 H 0 0 0 0 0 0 3.9557 -1.9350 0.2736 H 0 0 0 0 0 0 5.4575 -0.9980 -1.2725 H 0 0 0 0 0 0 -4.8641 -2.7342 1.1244 H 0 0 0 0 0 0 -4.3617 -3.4410 -0.2785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 3 18 1 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 4 21 1 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 7 24 1 0 0 0 8 11 1 0 0 0 8 19 1 0 0 0 9 12 2 0 0 0 9 13 1 0 0 0 10 14 2 0 0 0 11 15 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 13 16 2 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > SPH1-100-651 > (A4894) Sigma_Aldrich_Family > (A4894) A4894 > (A4894) 25 > (A4894) 25SPH1-100-651 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (A4894) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2000 SIGMA-ALDRICH CO. > SIGMA > A4894 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.713711 $$$$ 25SPH1-105-739 CONCORD 4.0.7 3D 1.00000 ... 32 33 0 0 1 0 1 1.0525 2.5977 2.1788 O 0 0 0 0 0 0 1.5450 1.7459 1.4079 C 0 0 0 0 0 0 0.7692 1.1373 0.5152 N 0 0 0 0 0 0 2.9085 1.4401 1.4909 N 0 0 0 0 0 0 -0.6596 1.4760 0.4480 C 0 0 2 0 0 0 1.2811 0.1997 -0.3425 C 0 0 0 0 0 0 3.4459 0.5433 0.6850 C 0 0 0 0 0 0 -1.4475 0.2997 0.6485 O 0 0 0 0 0 0 -1.0138 1.9707 -0.9667 C 0 0 0 0 0 0 2.5790 -0.1313 -0.3067 C 0 0 0 0 0 0 4.7802 0.2430 0.7650 N 0 0 0 0 0 0 -2.7268 0.5927 0.0807 C 0 0 1 0 0 0 -2.4193 1.3870 -1.2022 C 0 0 1 0 0 0 3.1419 -1.1649 -1.2527 C 0 0 0 0 0 0 -3.5139 -0.6817 -0.2214 C 0 0 0 0 0 0 -3.3777 2.4302 -1.3971 O 0 0 0 0 0 0 -4.7676 -0.3378 -0.8170 O 0 0 0 0 0 0 0.6291 -0.2794 -1.0578 H 0 0 0 0 0 0 -0.9305 2.2318 1.1824 H 0 0 0 0 0 0 -0.3031 1.6047 -1.7047 H 0 0 0 0 0 0 -1.0219 3.0575 -1.0167 H 0 0 0 0 0 0 -3.3484 1.1643 0.7668 H 0 0 0 0 0 0 -2.4268 0.7346 -2.0728 H 0 0 0 0 0 0 5.2897 1.0555 1.0817 H 0 0 0 0 0 0 5.1184 -0.0326 -0.1458 H 0 0 0 0 0 0 3.4840 -0.6759 -2.1623 H 0 0 0 0 0 0 2.3691 -1.8898 -1.4994 H 0 0 0 0 0 0 3.9783 -1.6737 -0.7780 H 0 0 0 0 0 0 -2.9450 -1.3051 -0.9080 H 0 0 0 0 0 0 -3.6893 -1.2274 0.7034 H 0 0 0 0 0 0 -3.8250 2.3360 -2.2526 H 0 0 0 0 0 0 -5.2864 -1.1324 -1.0183 H 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 7 2 0 0 0 5 8 1 0 0 0 5 9 1 0 0 0 5 19 1 0 0 0 6 10 2 0 0 0 6 18 1 0 0 0 7 10 1 0 0 0 7 11 1 0 0 0 8 12 1 0 0 0 9 13 1 0 0 0 9 20 1 0 0 0 9 21 1 0 0 0 10 14 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 22 1 0 0 0 13 16 1 0 0 0 13 23 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 17 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 M END > SPH1-105-739 > (M3155) Sigma_Aldrich_Family > (M3155) M3155 > (M3155) 25 > (M3155) 25SPH1-105-739 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (M3155) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2000 SIGMA-ALDRICH CO. > SIGMA > M3155 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.713354 $$$$ 35SPH1-211-401 CONCORD 4.0.7 3D 1.00000 ... 36 38 0 0 1 0 1 -1.2803 0.0000 -0.8004 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.7062 0.0000 1.8107 S 0 0 0 0 0 0 2.3864 0.0000 0.1767 C 0 0 0 0 0 0 1.3304 0.0000 -0.6482 C 0 0 0 0 0 0 1.5732 0.0000 -2.1082 C 0 0 0 0 0 0 2.8199 0.0000 -2.5416 N 0 0 0 0 0 0 3.8862 0.0000 -1.6343 C 0 0 0 0 0 0 5.0612 0.0000 -2.0608 O 0 0 0 0 0 0 3.6618 0.0000 -0.3234 N 0 0 0 0 0 0 4.8018 0.0000 0.6046 C 0 0 1 0 0 0 4.7192 1.2249 1.5342 C 0 0 1 0 0 0 5.2237 0.6787 2.8828 C 0 0 1 0 0 0 5.5192 -0.8078 2.6105 C 0 0 2 0 0 0 4.7251 -1.1374 1.4678 O 0 0 0 0 0 0 5.1656 -1.6817 3.8130 C 0 0 0 0 0 0 5.9602 -1.2914 4.9360 O 0 0 0 0 0 0 6.4071 1.3649 3.2994 O 0 0 0 0 0 0 5.5546 2.2858 1.0635 O 0 0 0 0 0 0 0.5257 0.0000 -2.9912 N 0 0 0 0 0 0 -0.8592 0.0000 1.9942 H 0 0 0 0 0 0 -1.3181 -0.8906 -1.4241 H 0 0 0 0 0 0 -1.3139 0.8859 -1.4310 H 0 0 0 0 0 0 -2.1316 0.0045 -0.1229 H 0 0 0 0 0 0 0.5592 -0.8386 -3.5531 H 0 0 0 0 0 0 0.5909 0.8099 -3.5909 H 0 0 0 0 0 0 5.7534 0.0000 0.0772 H 0 0 0 0 0 0 6.5777 -0.9790 2.4260 H 0 0 0 0 0 0 4.4636 0.7876 3.6536 H 0 0 0 0 0 0 3.6963 1.5864 1.6160 H 0 0 0 0 0 0 5.0399 3.0950 0.9177 H 0 0 0 0 0 0 4.1118 -1.5580 4.0538 H 0 0 0 0 0 0 5.3629 -2.7246 3.5740 H 0 0 0 0 0 0 6.2825 1.7763 4.1690 H 0 0 0 0 0 0 5.7531 -1.8333 5.7134 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 6 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 29 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 36 1 0 0 0 19 35 1 0 0 0 20 32 1 0 0 0 21 26 1 0 0 0 21 27 1 0 0 0 M END > SPH1-211-401 > (NSC188487) NationalCancerInstitute > (NSC188487) NSC188487 > (NSC188487) 35 > (NSC188487) 35SPH1-211-401 NationalCancerInstitute > (NSC188487) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.712974 $$$$ 35SPH1-227-980 CONCORD 4.0.7 3D 1.00000 ... 33 35 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3700 N 0 0 0 0 0 0 1.3046 0.0000 1.7880 C 0 0 0 0 0 0 2.0872 0.0000 0.7003 C 0 0 0 0 0 0 1.2506 0.0000 -0.4222 N 0 0 0 0 0 0 3.5557 0.0000 0.8851 C 0 0 0 0 0 0 4.0380 0.0000 2.1139 N 0 0 0 0 0 0 3.1735 0.0000 3.2150 C 0 0 0 0 0 0 3.6460 0.0000 4.3723 O 0 0 0 0 0 0 1.8547 0.0000 3.0427 N 0 0 0 0 0 0 0.9724 0.0000 4.2184 C 0 0 1 0 0 0 0.0402 1.2249 4.1726 C 0 0 1 0 0 0 -1.2873 0.6787 4.7299 C 0 0 1 0 0 0 -1.0035 -0.8078 5.0144 C 0 0 2 0 0 0 0.1068 -1.1374 4.1759 O 0 0 0 0 0 0 -2.2190 -1.6817 4.7085 C 0 0 0 0 0 0 -3.3098 -1.2914 5.5469 O 0 0 0 0 0 0 -1.6569 1.3649 5.9289 O 0 0 0 0 0 0 0.5436 2.2858 4.9887 O 0 0 0 0 0 0 4.3967 0.0000 -0.1962 N 0 0 0 0 0 0 -0.8158 0.0000 1.9653 H 0 0 0 0 0 0 -0.8773 0.0000 -0.6298 H 0 0 0 0 0 0 5.2543 0.4761 0.0442 H 0 0 0 0 0 0 3.9524 0.4761 -0.9682 H 0 0 0 0 0 0 1.5370 0.0000 5.1485 H 0 0 0 0 0 0 -0.7773 -0.9790 6.0648 H 0 0 0 0 0 0 -2.0875 0.7876 4.0008 H 0 0 0 0 0 0 -0.0817 1.5864 3.1537 H 0 0 0 0 0 0 0.6689 3.0950 4.4687 H 0 0 0 0 0 0 -2.5013 -1.5580 3.6651 H 0 0 0 0 0 0 -1.9724 -2.7246 4.8963 H 0 0 0 0 0 0 -2.5307 1.7763 5.8387 H 0 0 0 0 0 0 -4.0948 -1.8333 5.3707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 2 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 26 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 33 1 0 0 0 18 32 1 0 0 0 19 29 1 0 0 0 20 23 1 0 0 0 20 24 1 0 0 0 M END > SPH1-227-980 > (NSC234178) NationalCancerInstitute > (NSC234178) NSC234178 > (NSC234178) 35 > (NSC234178) 35SPH1-227-980 NationalCancerInstitute > (NSC234178) RO5: 1 RO3: 0 LeadLike: 0 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.71257 $$$$ 35SPH1-058-356 CONCORD 4.0.7 3D 1.00000 ... 30 32 0 0 1 0 1 -0.7290 -1.2159 -0.5644 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.4299 O 0 0 0 0 0 0 1.0871 0.8461 1.8133 C 0 0 1 0 0 0 2.0119 0.4482 2.9786 C 0 0 1 0 0 0 3.4232 0.4520 2.3622 C 0 0 2 0 0 0 3.2124 0.1392 0.9829 O 0 0 0 0 0 0 2.0309 0.8461 0.5964 C 0 0 1 0 0 0 1.3844 0.0000 -0.3580 O 0 0 0 0 0 0 4.3385 -0.5668 3.0394 C 0 0 1 0 0 0 5.7342 -0.5331 2.3894 C 0 0 0 0 0 0 6.6315 -1.1261 3.3319 O 0 0 0 0 0 0 5.9987 -0.7716 4.7805 S 0 0 0 0 0 0 5.9302 -1.9812 5.6564 O 0 0 0 0 0 0 4.5192 -0.2218 4.4154 O 0 0 0 0 0 0 1.8846 1.5802 4.3332 Cl 0 0 0 0 0 0 -0.7290 1.2159 -0.5644 C 0 0 0 0 0 0 3.9138 1.4153 2.4860 H 0 0 0 0 0 0 1.7520 -0.5271 3.3847 H 0 0 0 0 0 0 0.7327 1.8612 1.9800 H 0 0 0 0 0 0 2.2227 1.8525 0.2304 H 0 0 0 0 0 0 -0.2560 -2.1247 -0.1982 H 0 0 0 0 0 0 -1.7692 -1.1950 -0.2464 H 0 0 0 0 0 0 -0.6815 -1.1950 -1.6512 H 0 0 0 0 0 0 -0.2560 2.1247 -0.1982 H 0 0 0 0 0 0 -1.7692 1.1950 -0.2464 H 0 0 0 0 0 0 -0.6815 1.1950 -1.6512 H 0 0 0 0 0 0 3.9159 -1.5662 2.9597 H 0 0 0 0 0 0 6.0258 0.5005 2.2156 H 0 0 0 0 0 0 5.7223 -1.1290 1.4792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > SPH1-058-356 > (NSC368173) NationalCancerInstitute > (NSC368173) NSC368173 > (NSC368173) 35 > (NSC368173) 35SPH1-058-356 NationalCancerInstitute > (NSC368173) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.712448 $$$$ 35SPH1-227-981 CONCORD 4.0.7 3D 1.00000 ... 33 35 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3200 N 0 0 0 0 0 0 1.3311 0.0000 1.7536 C 0 0 0 0 0 0 2.1113 0.0000 0.6642 C 0 0 0 0 0 0 1.2980 0.0000 -0.4382 N 0 0 0 0 0 0 3.5801 0.0000 0.8458 C 0 0 0 0 0 0 4.0652 0.0000 2.0735 N 0 0 0 0 0 0 3.2031 0.0000 3.1766 C 0 0 0 0 0 0 3.6781 0.0000 4.3328 O 0 0 0 0 0 0 1.8839 0.0000 3.0071 N 0 0 0 0 0 0 1.0042 0.0000 4.1848 C 0 0 1 0 0 0 0.0719 1.2249 4.1410 C 0 0 1 0 0 0 -1.2544 0.6787 4.7012 C 0 0 1 0 0 0 -0.9699 -0.8078 4.9851 C 0 0 2 0 0 0 0.1385 -1.1374 4.1441 O 0 0 0 0 0 0 -2.1861 -1.6817 4.6819 C 0 0 0 0 0 0 -3.2751 -1.2914 5.5226 O 0 0 0 0 0 0 -1.6213 1.3649 5.9010 O 0 0 0 0 0 0 0.5771 2.2858 4.9560 O 0 0 0 0 0 0 4.4188 0.0000 -0.2374 N 0 0 0 0 0 0 1.6011 0.0000 -1.4016 H 0 0 0 0 0 0 -0.8773 0.0000 -0.6298 H 0 0 0 0 0 0 5.2770 0.4761 0.0012 H 0 0 0 0 0 0 3.9728 0.4761 -1.0084 H 0 0 0 0 0 0 1.5708 0.0000 5.1136 H 0 0 0 0 0 0 -0.7415 -0.9790 6.0350 H 0 0 0 0 0 0 -2.0562 0.7876 3.9739 H 0 0 0 0 0 0 -0.0523 1.5864 3.1224 H 0 0 0 0 0 0 0.7013 3.0950 4.4357 H 0 0 0 0 0 0 -2.4707 -1.5580 3.6390 H 0 0 0 0 0 0 -1.9391 -2.7246 4.8691 H 0 0 0 0 0 0 -2.4953 1.7763 5.8127 H 0 0 0 0 0 0 -4.0605 -1.8333 5.3481 H 0 0 0 0 0 0 1 2 2 0 0 0 1 5 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 26 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 33 1 0 0 0 18 32 1 0 0 0 19 29 1 0 0 0 20 23 1 0 0 0 20 24 1 0 0 0 M END > SPH1-227-981 > (NSC234178) NationalCancerInstitute > (NSC234178) NSC234178 > (NSC234178) 35 > (NSC234178) 35SPH1-227-981 NationalCancerInstitute > (NSC234178) RO5: 1 RO3: 0 LeadLike: 0 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.71227 $$$$ 35SPH1-196-214 CONCORD 4.0.7 3D 1.00000 ... 31 32 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.1721 0.0000 2.0492 N 0 0 0 0 0 0 2.3351 0.0000 1.4038 C 0 0 0 0 0 0 3.3967 0.0000 2.0637 O 0 0 0 0 0 0 2.3989 0.0000 0.0754 N 0 0 0 0 0 0 1.3174 0.0000 -0.6743 C 0 0 0 0 0 0 1.4085 0.0000 -2.0413 N 0 0 0 0 0 0 3.5128 0.0000 -0.4740 O 0 0 0 0 0 0 1.1445 0.0000 3.5189 C 0 0 1 0 0 0 1.9076 -1.2249 4.0562 C 0 0 1 0 0 0 2.6116 -0.6787 5.3123 C 0 0 1 0 0 0 2.2128 0.8078 5.3620 C 0 0 2 0 0 0 1.8531 1.1374 4.0178 O 0 0 0 0 0 0 3.3593 1.6817 5.8685 C 0 0 0 0 0 0 3.7036 1.2914 7.2004 O 0 0 0 0 0 0 2.1654 -1.3649 6.4848 O 0 0 0 0 0 0 1.0088 -2.2858 4.3900 O 0 0 0 0 0 0 -0.9407 0.0000 1.8703 H 0 0 0 0 0 0 -0.9213 0.0000 -0.5634 H 0 0 0 0 0 0 0.6080 -0.4761 -2.4320 H 0 0 0 0 0 0 1.4309 0.9522 -2.3772 H 0 0 0 0 0 0 0.1273 0.0000 3.9049 H 0 0 0 0 0 0 1.3883 0.9790 6.0510 H 0 0 0 0 0 0 3.6909 -0.7876 5.2296 H 0 0 0 0 0 0 2.6306 -1.5864 3.3279 H 0 0 0 0 0 0 1.2298 -3.0950 3.9029 H 0 0 0 0 0 0 4.2237 1.5580 5.2194 H 0 0 0 0 0 0 3.0494 2.7246 5.8649 H 0 0 0 0 0 0 2.9098 -1.7763 6.9513 H 0 0 0 0 0 0 4.4309 1.8333 7.5444 H 0 0 0 0 0 0 1 2 2 0 0 0 1 7 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 9 2 0 0 0 7 8 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 24 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 31 1 0 0 0 17 30 1 0 0 0 18 27 1 0 0 0 M END > SPH1-196-214 > (NSC128731) NationalCancerInstitute > (NSC128731) NSC128731 > (NSC128731) 35 > (NSC128731) 35SPH1-196-214 NationalCancerInstitute > (NSC128731) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.710494 $$$$ 35SPH1-168-627 CONCORD 4.0.7 3D 1.00000 ... 34 35 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.4800 C 0 0 0 0 0 0 1.2816 0.0000 1.8711 C 0 0 0 0 0 0 2.0972 0.0000 0.7419 O 0 0 0 0 0 0 1.2825 0.0000 -0.3880 C 0 0 0 0 0 0 1.7631 0.0000 3.3023 C 0 0 2 0 0 0 1.3128 -1.1827 3.9681 O 0 0 0 0 0 0 1.8429 -1.2678 5.2935 C 0 0 1 0 0 0 1.5324 -0.0034 6.1160 C 0 0 2 0 0 0 1.8433 1.2609 5.2937 C 0 0 1 0 0 0 1.3128 1.1827 3.9681 O 0 0 0 0 0 0 1.2871 2.4937 6.0048 C 0 0 1 0 0 0 1.8957 2.5932 7.4028 C 0 0 0 0 0 0 1.3751 3.7469 8.0683 O 0 0 0 0 0 0 1.6186 3.6660 5.2560 O 0 0 0 0 0 0 2.3349 -0.0037 7.2996 O 0 0 0 0 0 0 1.2808 -2.5001 6.0008 C 0 0 0 0 0 0 1.8476 -2.5983 7.3100 O 0 0 0 0 0 0 1.6286 0.0000 -1.4110 H 0 0 0 0 0 0 -0.8672 0.0000 -0.6436 H 0 0 0 0 0 0 -0.8680 0.0000 2.1226 H 0 0 0 0 0 0 2.8493 0.0000 3.2402 H 0 0 0 0 0 0 2.9187 1.4214 5.2535 H 0 0 0 0 0 0 2.9181 -1.4290 5.2531 H 0 0 0 0 0 0 0.4789 -0.0033 6.3878 H 0 0 0 0 0 0 0.2054 2.4086 6.0854 H 0 0 0 0 0 0 1.7805 -0.0037 8.0955 H 0 0 0 0 0 0 0.1993 -2.4112 6.0797 H 0 0 0 0 0 0 1.5307 -3.3917 5.4296 H 0 0 0 0 0 0 1.6435 1.7013 7.9725 H 0 0 0 0 0 0 2.9774 2.6783 7.3222 H 0 0 0 0 0 0 1.2752 4.4634 5.6886 H 0 0 0 0 0 0 1.5052 -3.3747 7.7798 H 0 0 0 0 0 0 1.7477 3.8317 8.9598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 2 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 34 1 0 0 0 15 32 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 33 1 0 0 0 M END > SPH1-168-627 > (NSC60746) NationalCancerInstitute > (NSC60746) NSC60746 > (NSC60746) 35 > (NSC60746) 35SPH1-168-627 NationalCancerInstitute > (NSC60746) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.710166 $$$$ 35SPH1-194-920 CONCORD 4.0.7 3D 1.00000 ... 36 38 0 0 1 0 1 -1.2776 0.0000 -0.7269 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 1.3700 C 0 0 0 0 0 0 1.1234 0.0000 2.0630 N 0 0 0 0 0 0 2.3613 0.0000 1.4090 C 0 0 0 0 0 0 2.4408 0.0000 0.0714 C 0 0 0 0 0 0 1.1777 0.0000 -0.6998 C 0 0 0 0 0 0 3.7696 0.0000 -0.2617 N 0 0 0 0 0 0 4.4771 0.0000 0.8644 C 0 0 0 0 0 0 5.7249 0.0000 0.9388 O 0 0 0 0 0 0 3.6408 0.0000 1.8986 N 0 0 0 0 0 0 4.0226 0.0000 3.3181 C 0 0 1 0 0 0 3.4118 1.2249 4.0238 C 0 0 1 0 0 0 3.0322 0.6787 5.4128 C 0 0 1 0 0 0 3.4311 -0.8078 5.3647 C 0 0 2 0 0 0 3.4555 -1.1374 3.9734 O 0 0 0 0 0 0 2.4409 -1.6817 6.1331 C 0 0 0 0 0 0 2.4285 -1.2914 7.5088 O 0 0 0 0 0 0 3.7483 1.3649 6.4429 O 0 0 0 0 0 0 4.3647 2.2858 4.1307 O 0 0 0 0 0 0 1.1856 0.0000 -2.0198 N 0 0 0 0 0 0 4.1462 0.0000 -1.1989 H 0 0 0 0 0 0 -0.9430 0.0000 1.8963 H 0 0 0 0 0 0 -1.5928 -1.0257 -0.9063 H 0 0 0 0 0 0 -1.1535 0.5128 -1.6784 H 0 0 0 0 0 0 -2.0321 0.5128 -0.1342 H 0 0 0 0 0 0 0.3312 0.0000 -2.5200 H 0 0 0 0 0 0 5.1029 0.0000 3.4470 H 0 0 0 0 0 0 4.3976 -0.9790 5.8342 H 0 0 0 0 0 0 1.9648 0.7876 5.5933 H 0 0 0 0 0 0 2.5344 1.5864 3.4918 H 0 0 0 0 0 0 4.0326 3.0950 3.7114 H 0 0 0 0 0 0 1.4453 -1.5580 5.7121 H 0 0 0 0 0 0 2.7408 -2.7246 6.0547 H 0 0 0 0 0 0 3.1386 1.7763 7.0753 H 0 0 0 0 0 0 1.8058 -1.8333 8.0183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 21 2 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 29 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 36 1 0 0 0 19 35 1 0 0 0 20 32 1 0 0 0 21 27 1 0 0 0 M END > SPH1-194-920 > (NSC127519) NationalCancerInstitute > (NSC127519) NSC127519 > (NSC127519) 35 > (NSC127519) 35SPH1-194-920 NationalCancerInstitute > (NSC127519) RO5: 1 RO3: 0 LeadLike: 0 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.710019 $$$$ 25SPH1-103-927 CONCORD 4.0.7 3D 1.00000 ... 29 30 0 0 1 0 1 0.0683 2.2378 -2.1816 F 0 0 0 0 0 0 0.5513 1.1252 -1.5235 C 0 0 2 0 0 0 0.2912 1.2083 -0.0080 C 0 0 2 0 0 0 2.0900 1.0722 -1.5585 C 0 0 2 0 0 0 1.3647 0.4827 0.5968 O 0 0 0 0 0 0 -0.9900 0.5638 0.3141 N 0 0 0 0 0 0 2.5023 0.0187 -2.4330 O 0 0 0 0 0 0 2.5663 0.7560 -0.1287 C 0 0 1 0 0 0 -1.9419 1.2578 0.9314 C 0 0 0 0 0 0 -1.1957 -0.7480 -0.0237 C 0 0 0 0 0 0 3.5253 -0.4332 -0.1025 C 0 0 0 0 0 0 -1.7382 2.4537 1.2326 O 0 0 0 0 0 0 -3.1695 0.6637 1.2475 N 0 0 0 0 0 0 -2.3493 -1.3711 0.2526 C 0 0 0 0 0 0 4.6900 -0.1235 -0.8720 O 0 0 0 0 0 0 -3.4077 -0.5976 0.9395 C 0 0 0 0 0 0 -4.6092 -1.1783 1.2491 N 0 0 0 0 0 0 0.3197 2.2468 0.3150 H 0 0 0 0 0 0 3.1178 1.5875 0.3050 H 0 0 0 0 0 0 2.4732 2.0466 -1.8542 H 0 0 0 0 0 0 0.1114 0.2286 -1.9551 H 0 0 0 0 0 0 -0.4091 -1.2927 -0.5245 H 0 0 0 0 0 0 -2.5021 -2.4056 -0.0177 H 0 0 0 0 0 0 3.0606 0.3598 -3.1492 H 0 0 0 0 0 0 3.0325 -1.3060 -0.5257 H 0 0 0 0 0 0 3.8149 -0.6430 0.9252 H 0 0 0 0 0 0 5.3153 -0.8650 -0.8702 H 0 0 0 0 0 0 -4.9865 -0.7481 2.0814 H 0 0 0 0 0 0 -4.4737 -2.1658 1.4124 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 3 18 1 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 4 20 1 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 7 24 1 0 0 0 8 11 1 0 0 0 8 19 1 0 0 0 9 12 2 0 0 0 9 13 1 0 0 0 10 14 2 0 0 0 10 22 1 0 0 0 11 15 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 13 16 2 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > SPH1-103-927 > (F8883) Sigma_Aldrich_Family > (F8883) F8883 > (F8883) 25 > (F8883) 25SPH1-103-927 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (F8883) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2000 SIGMA-ALDRICH CO. > SIGMA > F8883 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.709931 $$$$ 35SPH1-066-346 CONCORD 4.0.7 3D 1.00000 ... 39 40 0 0 1 0 1 0.0756 -0.4249 0.0024 C 0 0 0 0 0 0 0.0730 -0.4104 1.3423 C 0 0 0 0 0 0 1.1671 0.0000 2.0574 N 0 0 0 0 0 0 2.2707 0.3984 1.4312 C 0 0 0 0 0 0 3.2602 0.7698 2.0986 O 0 0 0 0 0 0 2.3364 0.4064 0.0327 N 0 0 0 0 0 0 1.3044 0.0187 -0.6930 C 0 0 0 0 0 0 1.3693 0.0267 -2.0615 N 0 0 0 0 0 0 1.1209 0.0000 3.5267 C 0 0 1 0 0 0 1.7906 -1.2746 4.0728 C 0 0 1 0 0 0 1.8268 -1.2559 5.6122 C 0 0 2 0 0 0 2.3335 0.0924 6.1569 C 0 0 1 0 0 0 1.6234 1.2658 5.4564 C 0 0 2 0 0 0 1.7428 1.1836 4.0338 O 0 0 0 0 0 0 2.1980 2.5923 5.9514 C 0 0 0 0 0 0 2.0381 2.6814 7.3696 O 0 0 0 0 0 0 2.0758 0.1584 7.5619 O 0 0 0 0 0 0 2.6865 -2.3012 6.0740 O 0 0 0 0 0 0 1.0660 -2.4638 3.6019 N 0 0 0 0 0 0 1.7392 -3.5088 3.1290 C 0 0 0 0 0 0 2.9779 -3.4374 2.9768 O 0 0 0 0 0 0 1.0946 -4.6299 2.8183 N 0 0 0 0 0 0 -0.8127 -0.7298 1.8711 H 0 0 0 0 0 0 -0.7918 -0.7501 -0.5526 H 0 0 0 0 0 0 1.9941 0.7601 -2.3645 H 0 0 0 0 0 0 0.4480 0.1910 -2.4413 H 0 0 0 0 0 0 0.0626 0.0000 3.7790 H 0 0 0 0 0 0 2.8008 -1.3620 3.6782 H 0 0 0 0 0 0 0.5732 1.2861 5.7398 H 0 0 0 0 0 0 0.8255 -1.4420 5.9951 H 0 0 0 0 0 0 3.4049 0.1681 5.9838 H 0 0 0 0 0 0 0.0569 -2.4872 3.6374 H 0 0 0 0 0 0 3.2556 2.6452 5.7016 H 0 0 0 0 0 0 1.6711 3.4162 5.4745 H 0 0 0 0 0 0 2.9009 0.2559 8.0625 H 0 0 0 0 0 0 2.1980 -2.9379 6.6189 H 0 0 0 0 0 0 2.3962 3.5170 7.7080 H 0 0 0 0 0 0 1.6058 -5.4235 2.4591 H 0 0 0 0 0 0 0.0937 -4.6876 2.9413 H 0 0 0 0 0 0 1 2 2 0 0 0 1 7 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 29 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 37 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > SPH1-066-346 > (NSC401837) NationalCancerInstitute > (NSC401837) NSC401837 > (NSC401837) 35 > (NSC401837) 35SPH1-066-346 NationalCancerInstitute > (NSC401837) RO5: 0 RO3: 0 LeadLike: 0 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.707403 $$$$ 35SPH1-185-985 CONCORD 4.0.7 3D 1.00000 ... 33 35 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3999 C 0 0 0 0 0 0 1.2124 0.0000 2.0999 C 0 0 0 0 0 0 2.4248 0.0000 1.3999 C 0 0 0 0 0 0 2.4248 0.0000 0.0000 C 0 0 0 0 0 0 1.2124 0.0000 -0.6999 C 0 0 0 0 0 0 3.7844 0.0000 -0.3923 N 0 0 0 0 0 0 4.5402 0.0000 0.7020 C 0 0 0 0 0 0 5.7902 0.0000 0.7025 O 0 0 0 0 0 0 3.7834 0.0000 1.7956 N 0 0 0 0 0 0 4.2750 0.0000 3.1810 C 0 0 1 0 0 0 3.7213 1.2249 3.9323 C 0 0 1 0 0 0 3.4515 0.6787 5.3466 C 0 0 1 0 0 0 3.8455 -0.8078 5.2675 C 0 0 2 0 0 0 3.7609 -1.1374 3.8786 O 0 0 0 0 0 0 2.9184 -1.6817 6.1111 C 0 0 0 0 0 0 3.0136 -1.2914 7.4835 O 0 0 0 0 0 0 4.2460 1.3649 6.3176 O 0 0 0 0 0 0 4.6797 2.2858 3.9642 O 0 0 0 0 0 0 4.1237 0.0000 -1.3435 H 0 0 0 0 0 0 -0.9353 0.0000 -0.5400 H 0 0 0 0 0 0 -0.9353 0.0000 1.9399 H 0 0 0 0 0 0 1.2124 0.0000 3.1799 H 0 0 0 0 0 0 1.2124 0.0000 -1.7799 H 0 0 0 0 0 0 5.3621 0.0000 3.2249 H 0 0 0 0 0 0 4.8457 -0.9790 5.6600 H 0 0 0 0 0 0 2.4015 0.7876 5.6101 H 0 0 0 0 0 0 2.8049 1.5864 3.4705 H 0 0 0 0 0 0 4.3157 3.0950 3.5722 H 0 0 0 0 0 0 1.8929 -1.5580 5.7692 H 0 0 0 0 0 0 3.2112 -2.7246 6.0094 H 0 0 0 0 0 0 3.6876 1.7763 6.9957 H 0 0 0 0 0 0 2.4327 -1.8333 8.0401 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 26 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 33 1 0 0 0 18 32 1 0 0 0 19 29 1 0 0 0 M END > SPH1-185-985 > (NSC117214) NationalCancerInstitute > (NSC117214) NSC117214 > (NSC117214) 35 > (NSC117214) 35SPH1-185-985 NationalCancerInstitute > (NSC117214) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.707132 $$$$ 35SPH1-057-101 CONCORD 4.0.7 3D 1.00000 ... 31 32 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.1671 0.0000 2.0574 N 0 0 0 0 0 0 2.3416 0.0000 1.4334 C 0 0 0 0 0 0 3.3972 0.0000 2.1029 O 0 0 0 0 0 0 2.4087 0.0000 0.0350 N 0 0 0 0 0 0 1.3077 0.0000 -0.6929 C 0 0 0 0 0 0 1.3741 0.0000 -2.0613 N 0 0 0 0 0 0 1.1209 0.0000 3.5267 C 0 0 1 0 0 0 1.8764 -1.2253 4.0737 C 0 0 0 0 0 0 2.5647 -0.6790 5.3383 C 0 0 1 0 0 0 2.1652 0.8075 5.3831 C 0 0 2 0 0 0 1.8224 1.1378 4.0346 O 0 0 0 0 0 0 3.3052 1.6813 5.9043 C 0 0 0 0 0 0 2.8696 2.3888 7.0682 O 0 0 0 0 0 0 2.1230 -1.4075 6.5669 N 0 3 0 0 0 0 -0.9426 0.0000 1.8670 H 0 0 0 0 0 0 -0.9253 0.0000 -0.5568 H 0 0 0 0 0 0 2.2141 0.4761 -2.3576 H 0 0 0 0 0 0 0.5667 0.4761 -2.4376 H 0 0 0 0 0 0 0.0984 0.0000 3.8986 H 0 0 0 0 0 0 2.6038 -1.5966 3.3548 H 0 0 0 0 0 0 1.1940 -2.0382 4.3129 H 0 0 0 0 0 0 1.3321 0.9785 6.0617 H 0 0 0 0 0 0 3.6445 -0.8044 5.2949 H 0 0 0 0 0 0 3.5972 2.3933 5.1352 H 0 0 0 0 0 0 4.1563 1.0532 6.1590 H 0 0 0 0 0 0 1.0960 -1.3255 6.6661 H 0 0 0 0 0 0 2.5838 -0.9952 7.3969 H 0 0 0 0 0 0 2.3834 -2.4061 6.4881 H 0 0 0 0 0 0 3.5779 2.9517 7.4182 H 0 0 0 0 0 0 1 2 2 0 0 0 1 7 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 19 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 31 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 M CHG 1 16 1 M END > SPH1-057-101 > (NSC365107) NationalCancerInstitute > (NSC365107) NSC365107 > (NSC365107) 35 > (NSC365107) 35SPH1-057-101 NationalCancerInstitute > (NSC365107) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.706755 $$$$ 40SPH1-058-835 CONCORD 4.0.7 3D 1.00000 ... 29 29 0 0 0 0 1 -2.3991 0.0000 0.0727 C 0 0 0 0 0 0 -1.1864 0.0000 -0.6849 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3999 C 0 0 0 0 0 0 1.2124 0.0000 2.0999 C 0 0 0 0 0 0 2.4248 0.0000 1.3999 C 0 0 0 0 0 0 2.4248 0.0000 0.0000 C 0 0 0 0 0 0 1.2124 0.0000 -0.6999 C 0 0 0 0 0 0 1.2124 0.0000 -2.1799 C 0 0 0 0 0 0 0.1472 0.0000 -2.7949 O 0 0 0 0 0 0 2.3642 0.0000 -2.8449 N 0 0 0 0 0 0 2.3642 0.0000 -4.3150 C 0 0 0 0 0 0 3.7878 0.0000 -4.8183 C 0 0 0 0 0 0 4.0172 0.0000 -6.0522 O 0 0 0 0 0 0 3.6113 0.0000 -0.6849 O 0 0 0 0 0 0 4.8240 0.0000 0.0727 C 0 0 0 0 0 0 4.7417 0.0000 -4.0027 O 0 5 0 0 0 0 1.2124 0.0000 3.1800 H 0 0 0 0 0 0 3.3601 0.0000 1.9400 H 0 0 0 0 0 0 -0.9353 0.0000 1.9399 H 0 0 0 0 0 0 5.6751 0.0000 -0.6049 H 0 0 0 0 0 0 4.8598 0.8883 0.6999 H 0 0 0 0 0 0 4.8598 -0.8883 0.6999 H 0 0 0 0 0 0 3.2389 0.0000 -2.3399 H 0 0 0 0 0 0 -3.2503 0.0000 -0.6049 H 0 0 0 0 0 0 -2.4349 -0.8883 0.6999 H 0 0 0 0 0 0 -2.4349 0.8883 0.6999 H 0 0 0 0 0 0 1.8513 -0.8883 -4.6776 H 0 0 0 0 0 0 1.8513 0.8883 -4.6776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 16 21 1 0 0 0 16 22 1 0 0 0 16 23 1 0 0 0 M CHG 1 17 -1 M END > SPH1-058-835 > (BTB02599) RyanScientific > (BTB02599) BTB02599 > (BTB02599) 40 > (BTB02599) 40SPH1-058-835 RyanScientific > (BTB02599) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.706159 $$$$ 35SPH1-035-421 CONCORD 4.0.7 3D 1.00000 ... 41 43 0 0 1 0 1 -3.5066 -0.0019 -1.1760 C 0 0 0 0 0 0 -2.3968 -0.0023 -0.1286 C 0 0 0 0 0 0 -1.1248 0.0000 -0.7820 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.4112 0.0000 1.7857 C 0 0 0 0 0 0 2.0819 0.0000 3.0146 C 0 0 0 0 0 0 3.4218 0.0000 3.0353 N 0 0 0 0 0 0 4.1328 0.0000 1.8995 C 0 0 0 0 0 0 3.5186 0.0000 0.7086 N 0 0 0 0 0 0 2.1818 0.0000 0.6168 C 0 0 0 0 0 0 1.2842 0.0000 -0.4770 N 0 0 0 0 0 0 1.6678 0.0000 -1.8961 C 0 0 1 0 0 0 2.5505 1.2249 -2.1991 C 0 0 1 0 0 0 3.5770 0.6787 -3.2089 C 0 0 1 0 0 0 3.2079 -0.8078 -3.3679 C 0 0 2 0 0 0 2.4875 -1.1374 -2.1774 O 0 0 0 0 0 0 4.4502 -1.6817 -3.5344 C 0 0 0 0 0 0 5.1525 -1.2914 -4.7173 O 0 0 0 0 0 0 3.4757 1.3649 -4.4594 O 0 0 0 0 0 0 1.7805 2.2858 -2.7704 O 0 0 0 0 0 0 1.3571 0.0000 4.2147 N 0 0 0 0 0 0 -1.1695 0.0000 2.1971 C 0 0 0 0 0 0 -2.1052 0.0000 2.8827 N 0 0 0 0 0 0 5.2119 0.0000 1.9445 H 0 0 0 0 0 0 0.7987 0.0000 -2.5505 H 0 0 0 0 0 0 2.6085 -0.9790 -4.2596 H 0 0 0 0 0 0 4.5904 0.7876 -2.8283 H 0 0 0 0 0 0 3.0416 1.5864 -1.2980 H 0 0 0 0 0 0 1.7444 -0.4373 5.0386 H 0 0 0 0 0 0 0.4476 0.4373 4.2553 H 0 0 0 0 0 0 -2.4841 -0.8916 0.4919 H 0 0 0 0 0 0 -2.4859 0.8850 0.4945 H 0 0 0 0 0 0 -4.4744 -0.0036 -0.6789 H 0 0 0 0 0 0 -3.4193 0.8874 -1.7966 H 0 0 0 0 0 0 -3.4175 -0.8892 -1.7992 H 0 0 0 0 0 0 1.8569 3.0950 -2.2410 H 0 0 0 0 0 0 5.0992 -1.5580 -2.6699 H 0 0 0 0 0 0 4.1516 -2.7246 -3.6174 H 0 0 0 0 0 0 4.3207 1.7763 -4.6996 H 0 0 0 0 0 0 5.9469 -1.8333 -4.8447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 27 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 41 1 0 0 0 20 40 1 0 0 0 21 37 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 23 24 3 0 0 0 M END > SPH1-035-421 > (NSC289117) NationalCancerInstitute > (NSC289117) NSC289117 > (NSC289117) 35 > (NSC289117) 35SPH1-035-421 NationalCancerInstitute > (NSC289117) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.706092 $$$$ 9SPH1-009-801 CONCORD 4.0.7 3D 1.00000 ... 31 33 0 0 0 0 1 0.4685 -0.4339 -1.1786 C 0 0 0 0 0 0 -0.2983 0.4059 -0.3622 C 0 0 0 0 0 0 -1.6874 0.3538 -0.4129 O 0 0 0 0 0 0 1.8662 -0.3776 -1.1239 C 0 0 0 0 0 0 -0.2117 -1.3763 -2.0948 C 0 0 0 0 0 0 -2.3475 -0.5257 -1.2679 C 0 0 0 0 0 0 2.4972 0.5184 -0.2528 C 0 0 0 0 0 0 0.3327 1.3020 0.5089 C 0 0 0 0 0 0 1.7304 1.3582 0.5636 C 0 0 0 0 0 0 -1.6916 -1.3635 -2.0824 C 0 0 0 0 0 0 -3.8275 -0.5352 -1.2771 C 0 0 0 0 0 0 2.6065 2.1348 1.3186 O 0 0 0 0 0 0 3.9109 0.8323 0.0523 C 0 0 0 0 0 0 3.9154 1.7930 0.9863 C 0 0 0 0 0 0 0.4213 -2.1325 -2.8299 O 0 0 0 0 0 0 -4.4280 -1.2966 -2.0174 O 0 0 0 0 0 0 2.6166 -1.1994 -1.9229 O 0 0 0 0 0 0 -0.4177 2.1238 1.3079 O 0 0 0 0 0 0 -4.4976 0.2802 -0.4844 O 0 0 0 0 0 0 3.1632 -2.3856 -1.3406 C 0 0 0 0 0 0 0.2709 3.0225 2.1816 C 0 0 0 0 0 0 4.8011 2.2361 1.4171 H 0 0 0 0 0 0 4.7793 0.3717 -0.3954 H 0 0 0 0 0 0 -2.2429 -2.0294 -2.7298 H 0 0 0 0 0 0 -5.4446 0.1296 -0.6308 H 0 0 0 0 0 0 -0.4535 3.6046 2.7475 H 0 0 0 0 0 0 0.8951 2.4540 2.8679 H 0 0 0 0 0 0 0.8951 3.6924 1.5940 H 0 0 0 0 0 0 3.7297 -2.9310 -2.0926 H 0 0 0 0 0 0 3.8204 -2.1155 -0.5167 H 0 0 0 0 0 0 2.3554 -3.0129 -0.9695 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 6 1 0 0 0 4 7 2 0 0 0 4 17 1 0 0 0 5 10 1 0 0 0 5 15 2 0 0 0 6 10 2 0 0 0 6 11 1 0 0 0 7 9 1 0 0 0 7 13 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 12 1 0 0 0 10 24 1 0 0 0 11 16 2 0 0 0 11 19 1 0 0 0 12 14 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 22 1 0 0 0 17 20 1 0 0 0 18 21 1 0 0 0 19 25 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 26 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 M END > SPH1-009-801 > (5160161) ChemBridge > (5160161) 5160161 > (5160161) 9 > (5160161) 9SPH1-009-801 ChemBridge 26SPH1-283-991 TimTec > (5160161) RO5: 1 RO3: 0 LeadLike: 1 > (5160161) 5160161 > (5160161) 1.850000000000000e+000 > (5160161) ChemBridge > (5160161) 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.705816 $$$$ 35SPH1-174-313 CONCORD 4.0.7 3D 1.00000 ... 31 32 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.3078 0.0000 2.0328 C 0 0 0 0 0 0 1.3773 0.0000 3.2608 O 0 0 0 0 0 0 2.4053 0.0000 1.2816 N 0 0 0 0 0 0 2.3467 0.0000 -0.0470 C 0 0 0 0 0 0 3.4093 0.0000 -0.7055 O 0 0 0 0 0 0 1.1830 0.0000 -0.6909 N 0 0 0 0 0 0 1.1659 0.0000 -2.1608 C 0 0 1 0 0 0 0.3868 -1.2249 -2.6746 C 0 0 1 0 0 0 -0.3549 -0.6787 -3.9087 C 0 0 1 0 0 0 0.0421 0.8078 -3.9706 C 0 0 2 0 0 0 0.4424 1.1374 -2.6379 O 0 0 0 0 0 0 -1.1192 1.6817 -4.4420 C 0 0 0 0 0 0 -1.5038 1.2914 -5.7628 O 0 0 0 0 0 0 0.0553 -1.3649 -5.0943 O 0 0 0 0 0 0 1.2751 -2.2858 -3.0356 O 0 0 0 0 0 0 -1.2594 0.0000 2.0980 N 0 0 0 0 0 0 -1.2372 0.0000 3.3148 O 0 0 0 0 0 0 -2.3243 0.0000 1.5088 O 0 0 0 0 0 0 3.3089 0.0000 1.7329 H 0 0 0 0 0 0 -0.9366 0.0000 -0.5376 H 0 0 0 0 0 0 2.1709 0.0000 -2.5775 H 0 0 0 0 0 0 0.8452 0.9790 -4.6843 H 0 0 0 0 0 0 -1.4313 -0.7876 -3.7933 H 0 0 0 0 0 0 -0.3137 -1.5864 -1.9247 H 0 0 0 0 0 0 1.0689 -3.0950 -2.5420 H 0 0 0 0 0 0 -1.9635 1.5580 -3.7670 H 0 0 0 0 0 0 -0.8093 2.7246 -4.4478 H 0 0 0 0 0 0 -0.7029 -1.7763 -5.5379 H 0 0 0 0 0 0 -2.2413 1.8333 -6.0845 H 0 0 0 0 0 0 1 2 2 0 0 0 1 8 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 31 1 0 0 0 16 30 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 M END > SPH1-174-313 > (NSC69872) NationalCancerInstitute > (NSC69872) NSC69872 > (NSC69872) 35 > (NSC69872) 35SPH1-174-313 NationalCancerInstitute > (NSC69872) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.703906 $$$$ 24SPH1-002-449 CONCORD 4.0.7 3D 1.00000 ... 30 30 0 0 0 0 1 1.4369 -0.1701 -0.3569 C 0 0 0 0 0 0 0.7672 -1.0349 0.6399 C 0 0 0 0 0 0 -0.5564 -1.0017 0.7666 N 0 0 0 0 0 0 -2.7134 -1.6335 1.6987 C 0 0 0 0 0 0 2.8300 -0.2050 -0.4903 C 0 0 0 0 0 0 0.6775 0.6829 -1.1665 C 0 0 0 0 0 0 1.4345 -1.7843 1.3512 O 0 0 0 0 0 0 -3.1779 -0.8307 0.9061 O 0 0 0 0 0 0 -1.2217 -1.8607 1.7567 C 0 0 0 0 0 0 -3.5150 -2.3035 2.5055 O 0 0 0 0 0 0 -0.6858 0.7171 -1.0360 O 0 0 0 0 0 0 3.5734 -1.0397 0.3020 O 0 0 0 0 0 0 2.7042 1.4660 -2.2428 C 0 0 0 0 0 0 1.3111 1.5010 -2.1095 C 0 0 0 0 0 0 3.4637 0.6130 -1.4332 C 0 0 0 0 0 0 -1.4195 1.6040 -1.8846 C 0 0 0 0 0 0 4.9929 -1.0410 0.1298 C 0 0 0 0 0 0 3.1930 2.0971 -2.9702 H 0 0 0 0 0 0 0.7253 2.1590 -2.7340 H 0 0 0 0 0 0 4.5385 0.5861 -1.5361 H 0 0 0 0 0 0 -2.4819 1.5196 -1.6655 H 0 0 0 0 0 0 -1.0930 2.6268 -1.7090 H 0 0 0 0 0 0 -1.2417 1.3402 -2.9250 H 0 0 0 0 0 0 -1.1043 -0.3863 0.1825 H 0 0 0 0 0 0 5.4418 -1.7487 0.8236 H 0 0 0 0 0 0 5.2342 -1.3309 -0.8907 H 0 0 0 0 0 0 5.3828 -0.0444 0.3254 H 0 0 0 0 0 0 -1.0049 -2.9037 1.5359 H 0 0 0 0 0 0 -0.8563 -1.6171 2.7520 H 0 0 0 0 0 0 -4.4259 -2.0250 2.3223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 7 2 0 0 0 3 9 1 0 0 0 3 24 1 0 0 0 4 8 2 0 0 0 4 9 1 0 0 0 4 10 1 0 0 0 5 12 1 0 0 0 5 15 1 0 0 0 6 11 1 0 0 0 6 14 2 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 16 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 13 18 1 0 0 0 14 19 1 0 0 0 15 20 1 0 0 0 16 21 1 0 0 0 16 22 1 0 0 0 16 23 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > SPH1-002-449 > (BTB 02599) MayBridge > (BTB 02599) BTB 02599 > (BTB 02599) 24 > (BTB 02599) 24SPH1-002-449 MayBridge > (BTB 02599) RO5: 1 RO3: 0 LeadLike: 1 > (BTB 02599) BTB 02599 > (BTB 02599) HTS Compound > (BTB 02599) HTS prices are dependant on quantity and sample size.A representative example i > (BTB 02599) 2-[(2,6-dimethoxybenzoyl)amino]acetic acid > STRUCTURE # 2451 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.703847 $$$$ 40SPH1-061-424 CONCORD 4.0.7 3D 1.00000 ... 32 34 0 0 1 0 1 -1.8854 -1.2405 -0.8168 C 0 0 0 0 0 0 -1.1864 0.0000 -0.6849 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3999 C 0 0 0 0 0 0 -1.0647 0.0000 2.4279 C 0 0 0 0 0 0 -0.4647 0.0000 3.6260 C 0 0 0 0 0 0 0.9185 0.0000 3.4616 O 0 0 0 0 0 0 1.2124 0.0000 2.0999 C 0 0 0 0 0 0 2.4248 0.0000 1.4000 C 0 0 0 0 0 0 2.4248 0.0000 0.0000 C 0 0 0 0 0 0 1.2124 0.0000 -0.6999 C 0 0 0 0 0 0 1.1747 0.0000 -2.1795 C 0 0 0 0 0 0 0.1169 0.0000 -2.8071 O 0 0 0 0 0 0 2.5180 0.0000 -2.8691 C 0 0 0 0 0 0 3.5750 -0.6508 -1.9577 C 0 0 2 0 0 0 3.6113 0.0000 -0.6849 O 0 0 0 0 0 0 4.9341 -0.5808 -2.6120 C 0 0 0 0 0 0 5.5536 -1.6372 -2.8863 O 0 0 0 0 0 0 3.6113 0.0000 2.0850 O 0 0 0 0 0 0 4.8240 0.0000 1.3272 C 0 0 0 0 0 0 5.4442 0.5337 -2.8814 O 0 5 0 0 0 0 -0.9768 0.0000 4.5768 H 0 0 0 0 0 0 -2.1293 0.0000 2.2459 H 0 0 0 0 0 0 2.8116 1.0238 -3.0913 H 0 0 0 0 0 0 2.4479 -0.5591 -3.7998 H 0 0 0 0 0 0 3.3542 -1.7083 -1.8284 H 0 0 0 0 0 0 5.6751 0.0000 2.0049 H 0 0 0 0 0 0 4.8598 -0.8883 0.7000 H 0 0 0 0 0 0 4.8598 0.8883 0.7000 H 0 0 0 0 0 0 -2.8022 -1.0819 -1.3809 H 0 0 0 0 0 0 -1.2566 -1.9572 -1.3409 H 0 0 0 0 0 0 -2.1293 -1.6261 0.1708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 26 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M CHG 1 21 -1 M END > SPH1-061-424 > (BTB10038) RyanScientific > (BTB10038) BTB10038 > (BTB10038) 40 > (BTB10038) 40SPH1-061-424 RyanScientific 40SPH1-061-425 RyanScientific > (BTB10038) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.703518 $$$$ 26SPH1-361-121 CONCORD 4.0.7 3D 1.00000 ... 45 48 0 0 1 0 1 0.5315 0.5538 -0.1629 N 0 0 0 0 0 0 1.7083 0.1770 -0.7546 C 0 0 0 0 0 0 -0.7916 -0.0400 -0.4030 C 0 0 1 0 0 0 0.8228 1.6191 0.7216 C 0 0 0 0 0 0 2.6991 0.9245 -0.3053 N 0 0 0 0 0 0 2.2007 1.8461 0.6233 C 0 0 0 0 0 0 -1.3784 -0.5621 0.9216 C 0 0 1 0 0 0 -1.7021 0.9677 -0.8504 O 0 0 0 0 0 0 -2.8794 -0.2420 0.7927 C 0 0 1 0 0 0 1.8376 -0.8277 -1.6768 N 0 0 0 0 0 0 -3.0086 0.4566 -0.5734 C 0 0 1 0 0 0 0.0883 2.3721 1.5517 N 0 0 0 0 0 0 2.7564 2.8638 1.4078 C 0 0 0 0 0 0 1.9647 3.5800 2.2176 N 0 0 0 0 0 0 0.6484 3.3395 2.2905 C 0 0 0 0 0 0 -1.1622 -1.9687 1.0616 O 0 0 0 0 0 0 0.5847 -2.8845 -3.2423 O 0 0 0 0 0 0 4.1312 3.1318 1.3467 N 0 0 0 0 0 0 -3.6601 -1.4395 0.8279 O 0 0 0 0 0 0 -4.0535 1.5708 -0.5395 C 0 0 0 0 0 0 1.4242 -2.1028 -1.0735 C 0 0 0 0 0 0 1.0338 -0.5084 -2.8653 C 0 0 0 0 0 0 -5.3332 1.0149 -0.2260 O 0 0 0 0 0 0 1.0235 -1.6759 -3.8684 C 0 0 0 0 0 0 1.4025 -3.2309 -2.1217 C 0 0 0 0 0 0 0.0328 3.9316 2.9515 H 0 0 0 0 0 0 -0.7472 -0.8473 -1.1310 H 0 0 0 0 0 0 -3.3415 -0.2328 -1.3465 H 0 0 0 0 0 0 -3.2057 0.4150 1.5961 H 0 0 0 0 0 0 -0.9400 -0.0476 1.7741 H 0 0 0 0 0 0 2.4171 -3.4292 -2.4605 H 0 0 0 0 0 0 1.0233 -4.1423 -1.6641 H 0 0 0 0 0 0 0.4331 -1.9927 -0.6385 H 0 0 0 0 0 0 2.1132 -2.3646 -0.2732 H 0 0 0 0 0 0 0.0134 -0.2820 -2.5630 H 0 0 0 0 0 0 1.4380 0.3785 -3.3490 H 0 0 0 0 0 0 2.0246 -1.8178 -4.2701 H 0 0 0 0 0 0 0.3600 -1.4366 -4.6967 H 0 0 0 0 0 0 4.5282 3.8669 1.9143 H 0 0 0 0 0 0 4.7247 2.5897 0.7350 H 0 0 0 0 0 0 -0.6759 -2.1661 1.8774 H 0 0 0 0 0 0 -3.7801 2.3016 0.2189 H 0 0 0 0 0 0 -4.0975 2.0567 -1.5120 H 0 0 0 0 0 0 -4.3062 -1.4122 1.5510 H 0 0 0 0 0 0 -6.0147 1.7047 -0.1986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 10 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 3 27 1 0 0 0 4 6 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 6 13 1 0 0 0 7 9 1 0 0 0 7 16 1 0 0 0 7 30 1 0 0 0 8 11 1 0 0 0 9 11 1 0 0 0 9 19 1 0 0 0 9 29 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 20 1 0 0 0 11 28 1 0 0 0 12 15 2 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 26 1 0 0 0 16 41 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 44 1 0 0 0 20 23 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 25 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 24 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 45 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 31 1 0 0 0 25 32 1 0 0 0 M END > SPH1-361-121 > (ST221310) TimTec > (ST221310) ST221310 > (ST221310) 26 > (ST221310) 26SPH1-361-121 TimTec > (ST221310) RO5: 0 RO3: 0 LeadLike: 0 > (ST221310) ST221310 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.703146 $$$$ 8SPH1-154-484 CONCORD 4.0.7 3D 1.00000 ... 47 49 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 1.5399 C 0 0 2 0 0 0 -1.0712 0.8941 2.1171 C 0 0 0 0 0 0 1.3609 0.0000 -0.4389 O 0 0 0 0 0 0 -1.8933 0.4281 3.0529 N 0 0 0 0 0 0 2.2141 0.2912 0.5658 C 0 0 0 0 0 0 -0.7118 -1.2715 -0.4981 C 0 0 0 0 0 0 1.4201 0.5205 1.8295 C 0 0 0 0 0 0 -2.9057 1.2618 3.5842 C 0 0 0 0 0 0 -2.2332 -1.1859 -0.2753 C 0 0 0 0 0 0 -1.1835 2.0533 1.7217 O 0 0 0 0 0 0 -2.7823 -0.0048 -0.8655 O 0 0 0 0 0 0 3.4284 0.3582 0.4687 O 0 0 0 0 0 0 -0.7118 1.2715 -0.4981 C 0 0 0 0 0 0 -2.6418 2.0541 4.7079 C 0 0 0 0 0 0 -2.2324 1.1754 -0.2741 C 0 0 0 0 0 0 -1.4036 2.0223 5.2931 O 0 0 0 0 0 0 -4.1711 1.2944 2.9862 C 0 0 0 0 0 0 -2.9144 -2.4224 -0.8548 C 0 0 0 0 0 0 -2.5428 -1.2135 1.2186 C 0 0 0 0 0 0 -3.6435 2.8790 5.2335 C 0 0 0 0 0 0 -1.1809 2.8487 6.4386 C 0 0 0 0 0 0 -5.1727 2.1193 3.5119 C 0 0 0 0 0 0 -4.9090 2.9116 4.6356 C 0 0 0 0 0 0 1.3765 1.5874 2.0385 H 0 0 0 0 0 0 1.8576 -0.0593 2.6395 H 0 0 0 0 0 0 -0.1726 -0.9904 1.9558 H 0 0 0 0 0 0 -2.4408 1.1768 0.7937 H 0 0 0 0 0 0 -2.7159 2.0528 -0.6985 H 0 0 0 0 0 0 -0.5093 1.4079 -1.5583 H 0 0 0 0 0 0 -0.3209 2.1368 0.0331 H 0 0 0 0 0 0 -0.5088 -1.4091 -1.5581 H 0 0 0 0 0 0 -0.3174 -2.1379 0.0286 H 0 0 0 0 0 0 -1.7950 -0.5208 3.3844 H 0 0 0 0 0 0 -2.7337 -2.4671 -1.9268 H 0 0 0 0 0 0 -2.5101 -3.3146 -0.3814 H 0 0 0 0 0 0 -3.9851 -2.3669 -0.6695 H 0 0 0 0 0 0 -2.7263 -0.2002 1.5697 H 0 0 0 0 0 0 -1.6967 -1.6361 1.7566 H 0 0 0 0 0 0 -3.4260 -1.8239 1.3947 H 0 0 0 0 0 0 -5.6816 3.5480 5.0410 H 0 0 0 0 0 0 -6.1489 2.1444 3.0506 H 0 0 0 0 0 0 -4.3746 0.6832 2.1193 H 0 0 0 0 0 0 -3.4400 3.4903 6.1003 H 0 0 0 0 0 0 -0.1592 2.7161 6.7885 H 0 0 0 0 0 0 -1.3399 3.8911 6.1702 H 0 0 0 0 0 0 -1.8742 2.5679 7.2288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 7 1 0 0 0 1 14 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 27 1 0 0 0 3 5 1 0 0 0 3 11 2 0 0 0 4 6 1 0 0 0 5 9 1 0 0 0 5 34 1 0 0 0 6 8 1 0 0 0 6 13 2 0 0 0 7 10 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 15 2 0 0 0 9 18 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 10 20 1 0 0 0 12 16 1 0 0 0 14 16 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 22 1 0 0 0 18 23 2 0 0 0 18 43 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 24 2 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 41 1 0 0 0 M END > SPH1-154-484 > (STOCK1N-34819) InterBioScreen > (STOCK1N-34819) STOCK1N-34819 > (STOCK1N-34819) 8 > (STOCK1N-34819) 8SPH1-154-484 InterBioScreen 26SPH1-726-232 TimTec > (STOCK1N-34819) RO5: 1 RO3: 0 LeadLike: 1 > (STOCK1N-34819) STOCK1N-34819 > (STOCK1N-34819) DNC > (STOCK1N-34819) InterBioScreen > (STOCK1N-34819) 1 > (STOCK1N-34819) 6 > (STOCK1N-34819) 4 > (STOCK1N-34819) 9.440000000000000e-001 > (STOCK1N-34819) 3 > (STOCK1N-34819) 7.386000000000000e+001 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.701289 $$$$ 25SPH1-164-285 CONCORD 4.0.7 3D 1.00000 ... 36 38 0 0 0 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3200 N 0 0 0 0 0 0 1.3767 0.0000 1.7730 N 0 0 0 0 0 0 2.1773 0.0000 0.6614 C 0 0 0 0 0 0 1.4132 0.0000 -0.4393 C 0 0 0 0 0 0 -1.1917 0.0000 -0.8775 C 0 0 0 0 0 0 -1.7554 -1.2124 -1.2925 C 0 0 0 0 0 0 -2.8828 -1.2124 -2.1226 C 0 0 0 0 0 0 -3.4464 0.0000 -2.5377 C 0 0 0 0 0 0 -2.8828 1.2124 -2.1226 C 0 0 0 0 0 0 -1.7554 1.2124 -1.2925 C 0 0 0 0 0 0 -4.5496 0.0000 -3.3500 O 0 0 0 0 0 0 -1.2038 -2.3988 -0.8864 O 0 0 0 0 0 0 1.8588 0.0000 -1.7348 O 0 0 0 0 0 0 2.0680 1.2096 -2.3430 C 0 0 0 0 0 0 3.3214 1.8277 -2.2594 C 0 0 0 0 0 0 3.5352 3.0638 -2.8810 C 0 0 0 0 0 0 2.4956 3.6818 -3.5861 C 0 0 0 0 0 0 1.2422 3.0638 -3.6697 C 0 0 0 0 0 0 1.0284 1.8277 -3.0482 C 0 0 0 0 0 0 3.6873 0.0000 0.6745 C 0 0 0 0 0 0 -3.4344 -2.3988 -2.5288 O 0 0 0 0 0 0 2.7018 4.8738 -4.1854 F 0 0 0 0 0 0 1.6887 0.0000 2.7337 H 0 0 0 0 0 0 -3.3176 2.1477 -2.4428 H 0 0 0 0 0 0 -1.3206 2.1477 -0.9724 H 0 0 0 0 0 0 4.0499 1.0257 0.6776 H 0 0 0 0 0 0 4.0577 -0.5128 -0.2106 H 0 0 0 0 0 0 4.0422 -0.5128 1.5659 H 0 0 0 0 0 0 4.1234 1.3509 -1.7155 H 0 0 0 0 0 0 4.5021 3.5406 -2.8165 H 0 0 0 0 0 0 0.4402 3.5406 -4.2136 H 0 0 0 0 0 0 0.0615 1.3509 -3.1126 H 0 0 0 0 0 0 -1.6954 -3.1527 -1.2483 H 0 0 0 0 0 0 -4.2058 -2.2471 -3.0968 H 0 0 0 0 0 0 -4.8296 0.9055 -3.5561 H 0 0 0 0 0 0 1 2 2 0 0 0 1 5 1 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 36 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 21 29 1 0 0 0 22 35 1 0 0 0 M END > SPH1-164-285 > (R980056) Sigma_Aldrich_Family > (R980056) R980056 > (R980056) 25 > (R980056) 25SPH1-164-285 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (R980056) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2004 SIGMA-ALDRICH CO. > R980056 > R98,005-6 > SALOR > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.70119 $$$$ 25SPH1-106-609 CONCORD 4.0.7 3D 1.00000 ... 42 43 0 0 1 0 1 0.2708 -0.5209 -0.7080 O 0 0 0 0 0 0 -1.1232 -0.3150 -0.4645 C 0 0 2 0 0 0 1.0581 -0.2965 0.4644 C 0 0 1 0 0 0 -1.7494 -1.6141 0.0406 C 0 0 2 0 0 0 -1.8094 0.1104 -1.7618 C 0 0 2 0 0 0 2.0314 -1.4747 0.6538 C 0 0 2 0 0 0 1.7940 0.9200 0.3109 O 0 0 0 0 0 0 -3.2314 -1.3849 0.3336 C 0 0 2 0 0 0 -1.0855 -2.0294 1.2370 O 0 0 0 0 0 0 -2.6289 1.3540 -1.5134 C 0 0 0 0 0 0 -2.6652 -0.9416 -2.2154 O 0 0 0 0 0 0 1.2820 -2.6782 0.8399 O 0 0 0 0 0 0 2.8904 -1.2146 1.9052 C 0 0 1 0 0 0 2.4686 1.2264 1.5338 C 0 0 2 0 0 0 -3.3838 -0.7285 1.7049 C 0 0 0 0 0 0 -3.9182 -2.6391 0.3265 O 0 0 0 0 0 0 -2.3921 2.3565 -2.1191 O 0 0 0 0 0 0 3.5557 0.1709 1.8093 C 0 0 2 0 0 0 2.0278 -0.7100 2.9269 O 0 0 0 0 0 0 1.6249 0.6397 2.6807 C 0 0 0 0 0 0 -4.7709 -0.5139 1.9792 O 0 0 0 0 0 0 4.4930 0.1686 0.7293 O 0 0 0 0 0 0 0.5729 0.6598 2.4040 H 0 0 0 0 0 0 1.7738 1.2328 3.5807 H 0 0 0 0 0 0 0.4163 -0.2185 1.3393 H 0 0 0 0 0 0 4.0443 0.3991 2.7543 H 0 0 0 0 0 0 2.6802 -1.5461 -0.2167 H 0 0 0 0 0 0 3.5598 -2.0273 2.1800 H 0 0 0 0 0 0 2.7842 2.2576 1.6782 H 0 0 0 0 0 0 1.4950 -3.3300 0.1540 H 0 0 0 0 0 0 5.3875 0.3712 1.0450 H 0 0 0 0 0 0 -1.2494 0.4637 0.2847 H 0 0 0 0 0 0 -1.0565 0.3175 -2.5194 H 0 0 0 0 0 0 -1.6451 -2.3861 -0.7187 H 0 0 0 0 0 0 -3.4291 1.3376 -0.7881 H 0 0 0 0 0 0 -3.1131 -0.6945 -3.0396 H 0 0 0 0 0 0 -3.6556 -0.7349 -0.4289 H 0 0 0 0 0 0 -1.4665 -2.8539 1.5776 H 0 0 0 0 0 0 -2.8613 0.2258 1.7103 H 0 0 0 0 0 0 -2.9598 -1.3784 2.4672 H 0 0 0 0 0 0 -4.8630 -2.5191 0.5106 H 0 0 0 0 0 0 -4.8933 -0.0971 2.8464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 2 32 1 0 0 0 3 6 1 0 0 0 3 7 1 0 0 0 3 25 1 0 0 0 4 8 1 0 0 0 4 9 1 0 0 0 4 34 1 0 0 0 5 10 1 0 0 0 5 11 1 0 0 0 5 33 1 0 0 0 6 12 1 0 0 0 6 13 1 0 0 0 6 27 1 0 0 0 7 14 1 0 0 0 8 15 1 0 0 0 8 16 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 17 2 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 30 1 0 0 0 13 18 1 0 0 0 13 19 1 0 0 0 13 28 1 0 0 0 14 18 1 0 0 0 14 20 1 0 0 0 14 29 1 0 0 0 15 21 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 18 22 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 20 23 1 0 0 0 20 24 1 0 0 0 21 42 1 0 0 0 22 31 1 0 0 0 M END > SPH1-106-609 > (N8261) Sigma_Aldrich_Family > (N8261) N8261 > (N8261) 25 > (N8261) 25SPH1-106-609 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (N8261) RO5: 0 RO3: 0 LeadLike: 0 > (C) 2000 SIGMA-ALDRICH CO. > SIGMA > N8261 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.70104 $$$$ 25SPH1-000-134 CONCORD 4.0.7 3D 1.00000 ... 37 37 0 0 1 0 1 0.0369 0.3788 0.5978 C 0 0 2 0 0 0 1.1543 0.5820 1.4666 O 0 0 0 0 0 0 1.4679 1.9002 1.6681 C 0 0 0 0 0 0 -1.1856 1.1746 1.0914 C 0 0 1 0 0 0 0.6081 2.9230 1.5665 C 0 0 0 0 0 0 -0.3034 -1.1089 0.5241 C 0 0 1 0 0 0 -0.8357 2.6699 1.2041 C 0 0 2 0 0 0 2.8677 2.2202 2.0268 C 0 0 0 0 0 0 -2.3126 0.9903 0.1656 N 0 0 0 0 0 0 -3.4457 0.4445 0.5975 C 0 0 0 0 0 0 -0.1562 -1.5942 -0.9174 C 0 0 2 0 0 0 3.1990 3.3789 2.2170 O 0 0 0 0 0 0 -3.5508 0.0937 1.7718 O 0 0 0 0 0 0 0.5868 -1.8439 1.3677 O 0 0 0 0 0 0 3.7576 1.2521 2.1409 O 0 0 0 0 0 0 -1.6773 3.2732 2.1904 O 0 0 0 0 0 0 -1.0464 -0.8592 -1.7610 O 0 0 0 0 0 0 -0.3587 -3.5362 -2.3401 O 0 0 0 0 0 0 -0.4966 -3.0820 -0.9911 C 0 0 0 0 0 0 -4.6033 0.2553 -0.3535 C 0 0 0 0 0 0 0.9492 3.9322 1.7444 H 0 0 0 0 0 0 -1.5115 0.7948 2.0574 H 0 0 0 0 0 0 0.2936 0.6819 -0.4151 H 0 0 0 0 0 0 -1.0544 3.1583 0.2569 H 0 0 0 0 0 0 -1.3280 -1.2634 0.8558 H 0 0 0 0 0 0 -2.2262 1.2784 -0.7987 H 0 0 0 0 0 0 -2.2353 3.9620 1.7970 H 0 0 0 0 0 0 4.6081 1.6533 2.3789 H 0 0 0 0 0 0 0.8684 -1.4397 -1.2491 H 0 0 0 0 0 0 0.3899 -2.7933 1.3376 H 0 0 0 0 0 0 0.1809 -3.6412 -0.3491 H 0 0 0 0 0 0 -1.5210 -3.2365 -0.6594 H 0 0 0 0 0 0 -0.9709 -1.1502 -2.6833 H 0 0 0 0 0 0 -5.4365 -0.2021 0.1759 H 0 0 0 0 0 0 -4.9106 1.2217 -0.7475 H 0 0 0 0 0 0 -4.2967 -0.3901 -1.1740 H 0 0 0 0 0 0 -0.5700 -4.4802 -2.4123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 6 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 5 2 0 0 0 3 8 1 0 0 0 4 7 1 0 0 0 4 9 1 0 0 0 4 22 1 0 0 0 5 7 1 0 0 0 5 21 1 0 0 0 6 11 1 0 0 0 6 14 1 0 0 0 6 25 1 0 0 0 7 16 1 0 0 0 7 24 1 0 0 0 8 12 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 13 2 0 0 0 10 20 1 0 0 0 11 17 1 0 0 0 11 19 1 0 0 0 11 29 1 0 0 0 14 30 1 0 0 0 15 28 1 0 0 0 16 27 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > SPH1-000-134 > (01060) Sigma_Aldrich_Family > (01060) 01060 > (01060) 25 > (01060) 25SPH1-000-134 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (01060) RO5: 0 RO3: 0 LeadLike: 0 > (C) 2000 ALDRICH CHEMICAL CO., INC. > 01060 > > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.700883 $$$$ 25SPH1-104-104 CONCORD 4.0.7 3D 1.00000 ... 29 28 0 0 1 0 1 -0.0829 0.4921 0.5059 C 0 0 1 0 0 0 1.0644 0.5104 -0.5031 C 0 0 2 0 0 0 -1.1967 -0.4203 -0.0057 C 0 0 2 0 0 0 0.3947 0.0029 1.7618 O 0 0 0 0 0 0 2.1871 1.4062 0.0184 C 0 0 2 0 0 0 0.5914 1.0180 -1.7535 O 0 0 0 0 0 0 -2.4459 -0.2301 0.8535 C 0 0 2 0 0 0 -0.7692 -1.7828 0.0696 O 0 0 0 0 0 0 3.3208 1.4243 -0.9787 C 0 0 0 0 0 0 2.6601 0.8986 1.2688 O 0 0 0 0 0 0 -3.4405 0.6646 0.1152 C 0 0 0 0 0 0 -2.0827 0.3826 2.0934 O 0 0 0 0 0 0 3.8871 0.3858 -1.2775 O 0 0 0 0 0 0 3.6993 2.5638 -1.5272 O 0 0 0 0 0 0 -4.6095 0.8425 0.9193 O 0 0 0 0 0 0 -0.4700 1.5008 0.6332 H 0 0 0 0 0 0 1.4418 -0.5006 -0.6415 H 0 0 0 0 0 0 -1.4255 -0.1686 -1.0392 H 0 0 0 0 0 0 -0.3172 -0.0181 2.4203 H 0 0 0 0 0 0 1.8097 2.4171 0.1569 H 0 0 0 0 0 0 1.2654 0.9230 -2.4445 H 0 0 0 0 0 0 -2.9033 -1.1980 1.0476 H 0 0 0 0 0 0 -1.4611 -2.3823 -0.2506 H 0 0 0 0 0 0 3.3749 1.4519 1.6206 H 0 0 0 0 0 0 -3.7167 0.1984 -0.8282 H 0 0 0 0 0 0 -2.9829 1.6324 -0.0788 H 0 0 0 0 0 0 -2.8531 0.4709 2.6762 H 0 0 0 0 0 0 4.4324 2.3755 -2.1339 H 0 0 0 0 0 0 -5.2571 1.4083 0.4707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 16 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 2 17 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 3 18 1 0 0 0 4 19 1 0 0 0 5 9 1 0 0 0 5 10 1 0 0 0 5 20 1 0 0 0 6 21 1 0 0 0 7 11 1 0 0 0 7 12 1 0 0 0 7 22 1 0 0 0 8 23 1 0 0 0 9 13 2 0 0 0 9 14 1 0 0 0 10 24 1 0 0 0 11 15 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 M END > SPH1-104-104 > (G3516) Sigma_Aldrich_Family > (G3516) G3516 > (G3516) 25 > (G3516) 25SPH1-104-104 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (G3516) RO5: 0 RO3: 0 LeadLike: 0 > (C) 2000 SIGMA-ALDRICH CO. > SIGMA > G3516 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.700448 $$$$ 35SPH1-051-927 CONCORD 4.0.7 3D 1.00000 ... 36 38 0 0 1 0 1 -2.3963 0.0000 -0.1365 C 0 0 0 0 0 0 -1.1222 0.0000 -0.7857 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3200 N 0 0 0 0 0 0 1.3209 0.0000 1.7839 C 0 0 0 0 0 0 1.9301 0.0000 3.0443 C 0 0 0 0 0 0 3.2673 0.0000 3.1311 N 0 0 0 0 0 0 4.0335 0.0000 2.0318 C 0 0 0 0 0 0 3.4788 0.0000 0.8120 N 0 0 0 0 0 0 2.1481 0.0000 0.6544 C 0 0 0 0 0 0 1.2873 0.0000 -0.4686 N 0 0 0 0 0 0 1.6990 0.0000 -1.8797 C 0 0 1 0 0 0 2.5876 1.2249 -2.1652 C 0 0 1 0 0 0 3.6339 0.6787 -3.1544 C 0 0 1 0 0 0 3.2680 -0.8078 -3.3207 C 0 0 2 0 0 0 2.5241 -1.1374 -2.1448 O 0 0 0 0 0 0 4.5134 -1.6817 -3.4625 C 0 0 0 0 0 0 5.2390 -1.2914 -4.6313 O 0 0 0 0 0 0 3.5575 1.3649 -4.4066 O 0 0 0 0 0 0 1.8290 2.2858 -2.7517 O 0 0 0 0 0 0 1.1470 0.0000 4.2072 N 0 0 0 0 0 0 5.1091 0.0000 2.1299 H 0 0 0 0 0 0 0.8431 0.0000 -2.5513 H 0 0 0 0 0 0 2.6864 -0.9790 -4.2241 H 0 0 0 0 0 0 4.6396 0.7876 -2.7538 H 0 0 0 0 0 0 3.0607 1.5864 -1.2545 H 0 0 0 0 0 0 1.5904 0.0000 5.1147 H 0 0 0 0 0 0 0.1394 0.0000 4.1375 H 0 0 0 0 0 0 -3.1852 0.0000 -0.8858 H 0 0 0 0 0 0 -2.4866 -0.8883 0.4850 H 0 0 0 0 0 0 -2.4866 0.8883 0.4850 H 0 0 0 0 0 0 1.8949 3.0950 -2.2208 H 0 0 0 0 0 0 5.1451 -1.5580 -2.5853 H 0 0 0 0 0 0 4.2165 -2.7246 -3.5514 H 0 0 0 0 0 0 4.4071 1.7763 -4.6300 H 0 0 0 0 0 0 6.0358 -1.8333 -4.7428 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 36 1 0 0 0 19 35 1 0 0 0 20 32 1 0 0 0 21 27 1 0 0 0 21 28 1 0 0 0 M END > SPH1-051-927 > (NSC90397) NationalCancerInstitute > (NSC90397) NSC90397 > (NSC90397) 35 > (NSC90397) 35SPH1-051-927 NationalCancerInstitute > (NSC90397) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.700337 $$$$ 35SPH1-194-912 CONCORD 4.0.7 3D 1.00000 ... 32 33 0 0 1 0 1 -1.2730 0.0000 -0.7350 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 1.3300 C 0 0 0 0 0 0 -1.0825 0.0000 1.9549 O 0 0 0 0 0 0 1.1518 0.0000 1.9949 N 0 0 0 0 0 0 2.3036 0.0000 1.3299 C 0 0 0 0 0 0 3.3861 0.0000 1.9550 O 0 0 0 0 0 0 2.3036 0.0000 0.0000 N 0 0 0 0 0 0 1.1518 0.0000 -0.6650 C 0 0 0 0 0 0 1.1518 0.0000 -1.9149 O 0 0 0 0 0 0 3.5766 0.0000 -0.7349 C 0 0 1 0 0 0 3.6429 -1.2249 -1.6659 C 0 0 1 0 0 0 4.3554 -0.6787 -2.9171 C 0 0 1 0 0 0 4.6038 0.8078 -2.6012 C 0 0 2 0 0 0 3.6382 1.1374 -1.5994 O 0 0 0 0 0 0 4.4459 1.6817 -3.8447 C 0 0 0 0 0 0 5.4090 1.2914 -4.8271 O 0 0 0 0 0 0 5.5900 -1.3649 -3.1402 O 0 0 0 0 0 0 4.3928 -2.2858 -1.0683 O 0 0 0 0 0 0 1.1518 0.0000 3.0049 H 0 0 0 0 0 0 -1.5871 -1.0257 -0.9163 H 0 0 0 0 0 0 -1.1429 0.5128 -1.6856 H 0 0 0 0 0 0 -2.0313 0.5128 -0.1470 H 0 0 0 0 0 0 4.4323 0.0000 -0.0629 H 0 0 0 0 0 0 5.6195 0.9790 -2.2508 H 0 0 0 0 0 0 3.7275 -0.7876 -3.7989 H 0 0 0 0 0 0 2.6460 -1.5864 -1.9092 H 0 0 0 0 0 0 3.8615 -3.0950 -1.0062 H 0 0 0 0 0 0 3.4438 1.5580 -4.2500 H 0 0 0 0 0 0 4.6027 2.7246 -3.5773 H 0 0 0 0 0 0 5.6053 -1.7763 -4.0186 H 0 0 0 0 0 0 5.3281 1.8333 -5.6275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 32 1 0 0 0 18 31 1 0 0 0 19 28 1 0 0 0 M END > SPH1-194-912 > (NSC127510) NationalCancerInstitute > (NSC127510) NSC127510 > (NSC127510) 35 > (NSC127510) 35SPH1-194-912 NationalCancerInstitute > (NSC127510) RO5: 1 RO3: 0 LeadLike: 0 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.699923 $$$$ 35SPH1-058-784 CONCORD 4.0.7 3D 1.00000 ... 28 29 0 0 1 0 1 -0.7299 -1.2175 -0.5652 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 1.5399 C 0 0 2 0 0 0 1.4608 0.1761 1.9943 C 0 0 1 0 0 0 2.1256 0.6390 0.6845 C 0 0 2 0 0 0 1.3844 0.0000 -0.3580 O 0 0 0 0 0 0 3.5627 0.1769 0.6485 C 0 0 0 0 0 0 4.7579 1.0376 0.5032 C 0 0 0 0 0 0 5.8338 0.2390 0.5182 C 0 0 0 0 0 0 5.4337 -1.0634 0.6608 N 0 0 0 0 0 0 3.9865 -1.0697 0.7407 N 0 0 0 0 0 0 7.2087 0.6844 0.4015 C 0 0 0 0 0 0 8.3087 1.0407 0.3081 N 0 0 0 0 0 0 4.7633 2.4018 0.3766 O 0 0 0 0 0 0 1.5753 1.1668 3.0191 O 0 0 0 0 0 0 -0.4870 -1.2603 2.0080 O 0 0 0 0 0 0 -2.0972 -1.1900 -0.1471 O 0 0 0 0 0 0 2.0402 1.7194 0.5892 H 0 0 0 0 0 0 -0.5197 0.8669 -0.4024 H 0 0 0 0 0 0 1.8848 -0.7617 2.3471 H 0 0 0 0 0 0 -0.5878 0.8433 1.8961 H 0 0 0 0 0 0 -0.2569 -2.1263 -0.1989 H 0 0 0 0 0 0 -0.6825 -1.1966 -1.6519 H 0 0 0 0 0 0 -1.2687 -1.1438 2.5704 H 0 0 0 0 0 0 6.0371 -1.8723 0.7026 H 0 0 0 0 0 0 2.0031 0.8017 3.8094 H 0 0 0 0 0 0 -2.5823 -1.9548 -0.4944 H 0 0 0 0 0 0 5.6689 2.7398 0.2956 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 6 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 18 1 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 12 13 3 0 0 0 14 28 1 0 0 0 15 26 1 0 0 0 16 24 1 0 0 0 17 27 1 0 0 0 M END > SPH1-058-784 > (NSC370390) NationalCancerInstitute > (NSC370390) NSC370390 > (NSC370390) 35 > (NSC370390) 35SPH1-058-784 NationalCancerInstitute > (NSC370390) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.699763 $$$$ 35SPH1-231-493 CONCORD 4.0.7 3D 1.00000 ... 26 27 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.4180 0.0000 1.7638 C 0 0 0 0 0 0 1.8276 0.0000 2.9236 O 0 0 0 0 0 0 2.1704 0.0000 0.6671 N 0 0 0 0 0 0 1.4165 0.0000 -0.4285 C 0 0 0 0 0 0 1.8235 0.0000 -1.5893 O 0 0 0 0 0 0 -1.2110 0.0000 2.2419 C 0 0 1 0 0 0 -1.1685 -1.2249 3.1742 C 0 0 1 0 0 0 -1.7307 -0.6787 4.4998 C 0 0 1 0 0 0 -2.0142 0.8078 4.2150 C 0 0 2 0 0 0 -1.1716 1.1374 3.1076 O 0 0 0 0 0 0 -1.7127 1.6817 5.4316 C 0 0 0 0 0 0 -2.9731 1.0977 7.0594 I 0 0 0 0 0 0 -2.9309 -1.3649 4.8650 O 0 0 0 0 0 0 -1.9828 -2.2858 2.6679 O 0 0 0 0 0 0 3.1804 0.0000 0.6665 H 0 0 0 0 0 0 -0.8672 0.0000 -0.6436 H 0 0 0 0 0 0 -2.1390 0.0000 1.6740 H 0 0 0 0 0 0 -3.0637 0.9790 3.9850 H 0 0 0 0 0 0 -1.0045 -0.7876 5.3027 H 0 0 0 0 0 0 -0.1501 -1.5864 3.3000 H 0 0 0 0 0 0 -1.4623 -3.0950 2.5445 H 0 0 0 0 0 0 -0.6702 1.5580 5.7176 H 0 0 0 0 0 0 -1.8996 2.7246 5.1843 H 0 0 0 0 0 0 -2.8440 -1.7763 5.7392 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 15 26 1 0 0 0 16 23 1 0 0 0 M END > SPH1-231-493 > (NSC246136) NationalCancerInstitute > (NSC246136) NSC246136 > (NSC246136) 35 > (NSC246136) 35SPH1-231-493 NationalCancerInstitute > (NSC246136) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.699603 $$$$ 28SPH1-073-229 CONCORD 4.0.7 3D 1.00000 ... 47 49 0 0 1 0 1 -0.7635 -1.2144 -0.5204 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.5399 C 0 0 0 0 0 0 0.8338 1.1670 2.1005 C 0 0 1 0 0 0 2.2011 1.2656 1.3988 C 0 0 0 0 0 0 2.0432 1.1764 -0.1304 C 0 0 0 0 0 0 1.3310 0.0000 -0.5226 O 0 0 0 0 0 0 0.0782 2.4946 1.9053 C 0 0 1 0 0 0 0.3875 3.2024 3.2376 C 0 0 0 0 0 0 0.8065 2.1164 4.1994 C 0 0 0 0 0 0 0.9085 2.2383 5.3838 O 0 0 0 0 0 0 1.0471 0.9853 3.5028 O 0 0 0 0 0 0 0.5758 3.2715 0.7099 C 0 0 0 0 0 0 1.7842 3.3945 0.5161 O 0 0 0 0 0 0 -0.2924 3.8226 -0.1332 N 0 0 0 0 0 0 0.1726 4.4997 -1.2854 C 0 0 0 0 0 0 0.3549 3.7988 -2.4834 C 0 0 0 0 0 0 0.8151 4.4687 -3.6234 C 0 0 0 0 0 0 1.0928 5.8396 -3.5652 C 0 0 0 0 0 0 0.9104 6.5407 -2.3672 C 0 0 0 0 0 0 0.4503 5.8707 -1.2272 C 0 0 0 0 0 0 0.2719 6.5566 -0.0549 O 0 0 0 0 0 0 0.5686 7.9555 -0.0437 C 0 0 0 0 0 0 -0.7635 1.2143 -0.5204 C 0 0 0 0 0 0 1.5155 2.0569 -0.4909 H 0 0 0 0 0 0 3.0269 1.1768 -0.5955 H 0 0 0 0 0 0 2.8445 0.4593 1.7446 H 0 0 0 0 0 0 2.6747 2.2096 1.6600 H 0 0 0 0 0 0 0.4060 -0.9424 1.9015 H 0 0 0 0 0 0 -1.0231 0.0788 1.9015 H 0 0 0 0 0 0 -0.2704 -2.1241 -0.1843 H 0 0 0 0 0 0 -1.7825 -1.1924 -0.1400 H 0 0 0 0 0 0 -0.7818 -1.1924 -1.6080 H 0 0 0 0 0 0 -0.2370 2.1230 -0.2360 H 0 0 0 0 0 0 -1.7634 1.2251 -0.0916 H 0 0 0 0 0 0 -0.8346 1.1607 -1.6047 H 0 0 0 0 0 0 1.2147 3.8944 3.0937 H 0 0 0 0 0 0 -0.5158 3.6823 3.6082 H 0 0 0 0 0 0 -0.9885 2.3470 1.7507 H 0 0 0 0 0 0 -1.2837 3.7578 0.0487 H 0 0 0 0 0 0 0.9558 3.9279 -4.5476 H 0 0 0 0 0 0 1.4477 6.3565 -4.4446 H 0 0 0 0 0 0 1.1247 7.5982 -2.3223 H 0 0 0 0 0 0 0.1407 2.7412 -2.5283 H 0 0 0 0 0 0 0.3792 8.3584 0.9489 H 0 0 0 0 0 0 1.6143 8.1064 -0.3030 H 0 0 0 0 0 0 -0.0622 8.4658 -0.7685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > SPH1-073-229 > (A3275/0139339) Ambinter > (A3275/0139339) A3275/0139339 > (A3275/0139339) 28 > (A3275/0139339) 28SPH1-073-229 Ambinter 28SPH1-073-230 Ambinter 28SPH1-073-231 Ambinter 28SPH1-073-232 Ambinter 29SPH1-080-523 ChemDiv 29SPH1-080-526 ChemDiv 29SPH1-080-528 ChemDiv 29SPH1-080-529 ChemDiv 38SPH1-004-518 Pharmeks 38SPH1-004-519 Pharmeks 38SPH1-004-520 Pharmeks 38SPH1-004-521 Pharmeks > (A3275/0139339) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.698972 $$$$ 25SPH1-103-331 CONCORD 4.0.7 3D 1.00000 ... 37 37 0 0 1 0 1 -0.4234 -0.9746 -0.6836 C 0 0 2 0 0 0 -1.0484 -1.3717 0.6531 C 0 0 2 0 0 0 0.4225 -2.0304 -1.1464 O 0 0 0 0 0 0 0.4030 0.2975 -0.5014 C 0 0 2 0 0 0 -1.8748 -2.6440 0.4710 C 0 0 0 0 0 0 -1.8945 -0.3160 1.1160 O 0 0 0 0 0 0 -0.1621 1.4234 -1.3870 C 0 0 1 0 0 0 1.7721 0.0414 -0.8249 O 0 0 0 0 0 0 -2.4597 -3.0156 1.7218 O 0 0 0 0 0 0 -1.5559 1.7048 -1.0141 N 0 0 0 0 0 0 0.6908 2.6967 -1.2360 C 0 0 2 0 0 0 2.5698 1.1544 -0.7828 C 0 0 0 0 0 0 -2.5281 1.5480 -1.9078 C 0 0 0 0 0 0 0.5829 3.4753 -2.4306 O 0 0 0 0 0 0 2.1485 2.4138 -0.9619 C 0 0 0 0 0 0 4.0114 0.9496 -0.5182 C 0 0 0 0 0 0 -3.9598 1.8370 -1.5248 C 0 0 0 0 0 0 -2.2611 1.1673 -3.0465 O 0 0 0 0 0 0 4.7650 1.9078 -0.4704 O 0 0 0 0 0 0 4.4818 -0.2699 -0.3339 O 0 0 0 0 0 0 2.8544 3.2296 -0.9102 H 0 0 0 0 0 0 -0.1767 1.1066 -2.4277 H 0 0 0 0 0 0 0.3136 0.5697 0.5482 H 0 0 0 0 0 0 0.2879 3.2998 -0.4249 H 0 0 0 0 0 0 -1.2105 -0.7946 -1.4126 H 0 0 0 0 0 0 -1.7752 2.0175 -0.0790 H 0 0 0 0 0 0 0.1851 4.3406 -2.2466 H 0 0 0 0 0 0 5.4365 -0.2022 -0.1760 H 0 0 0 0 0 0 -0.2612 -1.5519 1.3822 H 0 0 0 0 0 0 -0.0807 -2.8505 -1.2699 H 0 0 0 0 0 0 -1.2312 -3.4472 0.1187 H 0 0 0 0 0 0 -2.6620 -2.4638 -0.2582 H 0 0 0 0 0 0 -2.3036 -0.5453 1.9650 H 0 0 0 0 0 0 -4.6081 1.6532 -2.3790 H 0 0 0 0 0 0 -4.2528 1.1891 -0.7012 H 0 0 0 0 0 0 -4.0502 2.8769 -1.2179 H 0 0 0 0 0 0 -2.9904 -3.8224 1.6314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 25 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 4 23 1 0 0 0 5 9 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 10 1 0 0 0 7 11 1 0 0 0 7 22 1 0 0 0 8 12 1 0 0 0 9 37 1 0 0 0 10 13 1 0 0 0 10 26 1 0 0 0 11 14 1 0 0 0 11 15 1 0 0 0 11 24 1 0 0 0 12 15 2 0 0 0 12 16 1 0 0 0 13 17 1 0 0 0 13 18 2 0 0 0 14 27 1 0 0 0 15 21 1 0 0 0 16 19 2 0 0 0 16 20 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 20 28 1 0 0 0 M END > SPH1-103-331 > (D9050) Sigma_Aldrich_Family > (D9050) D9050 > (D9050) 25 > (D9050) 25SPH1-103-331 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (D9050) RO5: 0 RO3: 0 LeadLike: 0 > (C) 2000 SIGMA-ALDRICH CO. > SIGMA > D9050 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.698911 $$$$ 28SPH1-113-622 CONCORD 4.0.7 3D 1.00000 ... 37 39 0 0 1 0 1 -0.7562 -1.2186 -0.5212 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 1.5399 C 0 0 2 0 0 0 0.7970 -1.2087 2.0645 C 0 0 0 0 0 0 1.9349 -1.6230 1.1625 C 0 0 0 0 0 0 2.1172 -1.0121 -0.0161 C 0 0 0 0 0 0 3.2368 -1.4288 -0.8897 C 0 0 0 0 0 0 3.4593 -0.8145 -2.1279 C 0 0 0 0 0 0 4.5265 -1.2294 -2.9335 C 0 0 0 0 0 0 5.3712 -2.2587 -2.5008 C 0 0 0 0 0 0 5.1487 -2.8730 -1.2626 C 0 0 0 0 0 0 4.0815 -2.4580 -0.4571 C 0 0 0 0 0 0 3.8566 -3.0789 0.7943 N 0 0 0 0 0 0 2.8514 -2.7069 1.5817 C 0 0 0 0 0 0 2.6825 -3.2664 2.6639 O 0 0 0 0 0 0 4.7530 -4.1581 1.2334 C 0 0 0 0 0 0 1.3364 0.0000 -0.5088 O 0 0 0 0 0 0 -1.3477 -0.0855 2.0102 O 0 0 0 0 0 0 -0.7571 1.2202 -0.5219 C 0 0 0 0 0 0 -0.7740 1.1951 -1.9516 O 0 0 0 0 0 0 6.1945 -2.5788 -3.1223 H 0 0 0 0 0 0 4.6982 -0.7555 -3.8886 H 0 0 0 0 0 0 2.8077 -0.0205 -2.4616 H 0 0 0 0 0 0 5.8003 -3.6670 -0.9289 H 0 0 0 0 0 0 0.1217 -2.0514 2.1975 H 0 0 0 0 0 0 1.1903 -0.9760 3.0518 H 0 0 0 0 0 0 0.4638 0.9168 1.8977 H 0 0 0 0 0 0 -0.2624 2.1272 -0.1809 H 0 0 0 0 0 0 -1.7783 1.2011 -0.1468 H 0 0 0 0 0 0 -0.2614 -2.1256 -0.1802 H 0 0 0 0 0 0 -0.7690 -1.1995 -1.6090 H 0 0 0 0 0 0 -1.7773 -1.1995 -0.1461 H 0 0 0 0 0 0 -1.5770 0.6865 2.5508 H 0 0 0 0 0 0 5.5837 -3.7341 1.7937 H 0 0 0 0 0 0 5.1353 -4.6884 0.3637 H 0 0 0 0 0 0 4.2034 -4.8504 1.8677 H 0 0 0 0 0 0 -1.2503 1.9617 -2.3071 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 37 1 0 0 0 M END > SPH1-113-622 > (STOCK1N-30976) Ambinter > (STOCK1N-30976) STOCK1N-30976 > (STOCK1N-30976) 28 > (STOCK1N-30976) 28SPH1-113-622 Ambinter 28SPH1-113-623 Ambinter > (STOCK1N-30976) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.698829 $$$$ 35SPH1-047-976 CONCORD 4.0.7 3D 1.00000 ... 41 42 0 0 1 0 1 0.8221 0.5447 -2.6539 C 0 0 0 0 0 0 -0.1757 0.1314 -1.8607 C 0 0 0 0 0 0 -0.0243 -0.3370 -0.5823 O 0 0 0 0 0 0 1.2620 -0.9044 -0.3212 C 0 0 1 0 0 0 2.3813 0.0889 -0.6843 C 0 0 2 0 0 0 2.2480 0.5164 -2.1577 C 0 0 2 0 0 0 2.8203 1.8171 -2.3169 O 0 0 0 0 0 0 3.6503 -0.5412 -0.4905 O 0 0 0 0 0 0 4.7366 0.3576 -0.7284 C 0 0 1 0 0 0 5.9844 -0.1112 0.0427 C 0 0 1 0 0 0 7.1897 0.7965 -0.2646 C 0 0 2 0 0 0 7.3498 1.0437 -1.7763 C 0 0 1 0 0 0 6.0009 1.4271 -2.4127 C 0 0 2 0 0 0 4.9884 0.4568 -2.1326 O 0 0 0 0 0 0 6.1647 1.5874 -3.9234 C 0 0 0 0 0 0 7.1508 2.5875 -4.1924 O 0 0 0 0 0 0 8.2853 2.1053 -1.9824 O 0 0 0 0 0 0 8.3794 0.1833 0.2388 O 0 0 0 0 0 0 5.7120 -0.0714 1.4460 O 0 0 0 0 0 0 1.3702 -1.2971 1.1515 C 0 0 0 0 0 0 2.7094 -1.7084 1.4381 O 0 0 0 0 0 0 -1.1780 0.1708 -2.2607 H 0 0 0 0 0 0 0.6059 0.8990 -3.6508 H 0 0 0 0 0 0 1.3840 -1.8252 -0.8877 H 0 0 0 0 0 0 2.3001 0.9676 -0.0480 H 0 0 0 0 0 0 2.8236 -0.1678 -2.7773 H 0 0 0 0 0 0 3.5741 1.7929 -2.9269 H 0 0 0 0 0 0 1.1118 -0.4436 1.7745 H 0 0 0 0 0 0 0.6866 -2.1178 1.3591 H 0 0 0 0 0 0 3.0587 -2.2728 0.7309 H 0 0 0 0 0 0 4.4018 1.3184 -0.3430 H 0 0 0 0 0 0 5.6865 2.4051 -2.0543 H 0 0 0 0 0 0 6.2221 -1.1321 -0.2486 H 0 0 0 0 0 0 7.0561 1.7507 0.2407 H 0 0 0 0 0 0 7.7236 0.1379 -2.2491 H 0 0 0 0 0 0 5.7965 -0.9530 1.8417 H 0 0 0 0 0 0 6.4809 0.6407 -4.3564 H 0 0 0 0 0 0 5.2150 1.8874 -4.3614 H 0 0 0 0 0 0 9.0500 1.8001 -2.4953 H 0 0 0 0 0 0 8.8011 0.7422 0.9102 H 0 0 0 0 0 0 7.2727 2.7075 -5.1472 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 32 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 41 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M END > SPH1-047-976 > (NSC1688) NationalCancerInstitute > (NSC1688) NSC1688 > (NSC1688) 35 > (NSC1688) 35SPH1-047-976 NationalCancerInstitute > (NSC1688) RO5: 0 RO3: 0 LeadLike: 0 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.698646 $$$$ 35SPH1-060-950 CONCORD 4.0.7 3D 1.00000 ... 42 43 0 0 1 0 1 -2.9751 1.9109 -2.3566 C 0 0 0 0 0 0 -2.1820 0.7686 -1.7283 C 0 0 0 0 0 0 -1.5661 -0.0890 -2.8300 C 0 0 0 0 0 0 -3.1133 -0.0890 -0.8766 C 0 0 0 0 0 0 -0.8598 1.4523 -0.6810 S 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 1.5399 C 0 0 1 0 0 0 1.4906 -0.0296 1.9255 C 0 0 2 0 0 0 2.1558 -0.5718 0.7817 O 0 0 0 0 0 0 1.4991 0.0000 -0.3525 C 0 0 1 0 0 0 1.7328 -0.8362 -1.5387 N 0 0 0 0 0 0 1.3599 -2.1544 -1.5261 C 0 0 0 0 0 0 1.5558 -2.9492 -2.5870 C 0 0 0 0 0 0 2.1926 -2.3601 -3.7861 C 0 0 0 0 0 0 2.5369 -1.0861 -3.7574 N 0 0 0 0 0 0 2.3049 -0.3079 -2.6169 C 0 0 0 0 0 0 2.6392 0.8964 -2.6120 O 0 0 0 0 0 0 2.4199 -3.1210 -4.9025 N 0 0 0 0 0 0 1.7328 -0.8786 3.1727 C 0 0 0 0 0 0 1.0212 -0.3157 4.2780 O 0 0 0 0 0 0 -0.6341 1.1762 2.0490 O 0 0 0 0 0 0 1.8432 1.0211 -0.5026 H 0 0 0 0 0 0 1.8610 0.9633 2.1714 H 0 0 0 0 0 0 -0.5140 -0.8681 -0.4071 H 0 0 0 0 0 0 -0.5177 -0.8750 1.9273 H 0 0 0 0 0 0 -1.3812 0.9473 2.6238 H 0 0 0 0 0 0 0.8969 -2.5627 -0.6399 H 0 0 0 0 0 0 1.2584 -3.9873 -2.5676 H 0 0 0 0 0 0 1.3824 -1.8931 2.9945 H 0 0 0 0 0 0 2.7971 -0.8968 3.3979 H 0 0 0 0 0 0 1.1598 -0.8386 5.0832 H 0 0 0 0 0 0 -3.7656 1.5022 -2.9827 H 0 0 0 0 0 0 -3.4143 2.5225 -1.5712 H 0 0 0 0 0 0 -2.3111 2.5225 -2.9639 H 0 0 0 0 0 0 -2.3565 -0.4977 -3.4560 H 0 0 0 0 0 0 -1.0005 -0.9035 -2.3820 H 0 0 0 0 0 0 -0.9020 0.5224 -3.4373 H 0 0 0 0 0 0 -3.9037 -0.4977 -1.5027 H 0 0 0 0 0 0 -2.5478 -0.9035 -0.4286 H 0 0 0 0 0 0 -3.5525 0.5224 -0.0911 H 0 0 0 0 0 0 2.3783 -2.5346 -5.7238 H 0 0 0 0 0 0 1.7155 -3.8420 -4.9676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 26 1 0 0 0 M END > SPH1-060-950 > (NSC374211) NationalCancerInstitute > (NSC374211) NSC374211 > (NSC374211) 35 > (NSC374211) 35SPH1-060-950 NationalCancerInstitute > (NSC374211) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.698249 $$$$ 35SPH1-140-383 CONCORD 4.0.7 3D 1.00000 ... 35 36 0 0 1 0 1 -1.1584 0.0000 -0.6735 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.5099 C 0 0 1 0 0 0 1.3817 0.0000 2.1900 C 0 0 2 0 0 0 2.5591 0.0000 1.3100 N 0 0 0 0 0 0 2.4091 0.0000 -0.0517 C 0 0 0 0 0 0 3.8175 0.0000 -1.0214 S 0 0 0 0 0 0 1.1905 0.0000 -0.6778 N 0 0 0 0 0 0 1.4688 -1.2000 3.1319 C 0 0 1 0 0 0 2.7742 -1.1321 3.9459 C 0 0 1 0 0 0 2.3538 -1.6578 5.3310 C 0 0 1 0 0 0 0.8479 -1.9489 5.1921 C 0 0 2 0 0 0 0.4157 -1.1369 4.0973 O 0 0 0 0 0 0 0.0890 -1.6143 6.4754 C 0 0 0 0 0 0 0.5799 -2.4265 7.5451 O 0 0 0 0 0 0 3.0737 -2.8476 5.6640 O 0 0 0 0 0 0 3.7860 -1.9599 3.3664 O 0 0 0 0 0 0 -0.7923 1.1870 2.0031 C 0 0 0 0 0 0 -1.8470 1.0085 2.6595 O 0 0 0 0 0 0 -0.3962 2.3520 1.7566 O 0 5 0 0 0 0 3.4856 0.0000 1.7122 H 0 0 0 0 0 0 1.1689 0.0000 -1.6875 H 0 0 0 0 0 0 1.4437 0.8544 2.8607 H 0 0 0 0 0 0 -0.5709 -0.8552 1.8653 H 0 0 0 0 0 0 -1.1551 0.0000 -1.7534 H 0 0 0 0 0 0 -2.0953 0.0000 -0.1363 H 0 0 0 0 0 0 1.4188 -2.1432 2.5918 H 0 0 0 0 0 0 0.6590 -3.0044 5.0075 H 0 0 0 0 0 0 2.5343 -0.9099 6.1003 H 0 0 0 0 0 0 3.1432 -0.1106 4.0101 H 0 0 0 0 0 0 4.5791 -1.4430 3.1549 H 0 0 0 0 0 0 0.2359 -0.5644 6.7203 H 0 0 0 0 0 0 -0.9717 -1.8079 6.3303 H 0 0 0 0 0 0 3.5636 -2.7367 6.4939 H 0 0 0 0 0 0 0.1122 -2.2317 8.3723 H 0 0 0 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 28 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 35 1 0 0 0 16 34 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 1 20 -1 M END > SPH1-140-383 > (NSC720216) NationalCancerInstitute > (NSC720216) NSC720216 > (NSC720216) 35 > (NSC720216) 35SPH1-140-383 NationalCancerInstitute > (NSC720216) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.697774 $$$$ 8SPH1-145-836 CONCORD 4.0.7 3D 1.00000 ... 30 30 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 1.4299 O 0 0 0 0 0 0 1.2185 0.2913 1.9327 C 0 0 0 0 0 0 1.4653 0.0000 -0.4737 C 0 0 2 0 0 0 2.1770 0.5205 0.7887 C 0 0 1 0 0 0 -0.7185 -1.2430 -0.5228 C 0 0 2 0 0 0 -0.6978 -1.2384 -2.0506 C 0 0 2 0 0 0 1.4994 0.3585 3.1180 O 0 0 0 0 0 0 -1.4163 -2.4815 -2.5735 C 0 0 1 0 0 0 2.4071 1.9248 0.6481 O 0 0 0 0 0 0 1.6582 0.8780 -1.5858 O 0 0 0 0 0 0 -2.0730 -1.2387 -0.0644 O 0 0 0 0 0 0 0.6567 -1.2427 -2.5090 O 0 0 0 0 0 0 -2.7708 -2.4772 -2.1151 O 0 0 0 0 0 0 -2.0680 -3.6403 -4.5906 O 0 0 0 0 0 0 -1.3956 -2.4769 -4.1013 C 0 0 0 0 0 0 -0.5116 0.8850 -0.3722 H 0 0 0 0 0 0 1.8003 -1.0008 -0.7379 H 0 0 0 0 0 0 3.0764 -0.0682 0.9566 H 0 0 0 0 0 0 -0.2143 -2.1346 -0.1559 H 0 0 0 0 0 0 2.0444 0.4048 -2.3394 H 0 0 0 0 0 0 3.3514 2.1320 0.7270 H 0 0 0 0 0 0 -1.2020 -0.3469 -2.4175 H 0 0 0 0 0 0 -2.5507 -2.0200 -0.3843 H 0 0 0 0 0 0 -0.9121 -3.3731 -2.2066 H 0 0 0 0 0 0 0.6957 -1.2399 -3.4782 H 0 0 0 0 0 0 -0.3650 -2.4802 -4.4500 H 0 0 0 0 0 0 -1.8998 -1.5854 -4.4682 H 0 0 0 0 0 0 -3.2485 -3.2585 -2.4350 H 0 0 0 0 0 0 -2.0679 -3.6597 -5.5604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 6 1 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 3 5 1 0 0 0 3 8 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 18 1 0 0 0 5 10 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 20 1 0 0 0 7 9 1 0 0 0 7 13 1 0 0 0 7 23 1 0 0 0 9 14 1 0 0 0 9 16 1 0 0 0 9 25 1 0 0 0 10 22 1 0 0 0 11 21 1 0 0 0 12 24 1 0 0 0 13 26 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > SPH1-145-836 > (STOCK1N-14222) InterBioScreen > (STOCK1N-14222) STOCK1N-14222 > (STOCK1N-14222) 8 > (STOCK1N-14222) 8SPH1-145-836 InterBioScreen > (STOCK1N-14222) RO5: 0 RO3: 0 LeadLike: 0 > (STOCK1N-14222) STOCK1N-14222 > (STOCK1N-14222) GNC > (STOCK1N-14222) InterBioScreen > (STOCK1N-14222) 6 > (STOCK1N-14222) 8 > (STOCK1N-14222) 4 > (STOCK1N-14222) -2.718000000000000e+000 > (STOCK1N-14222) 1 > (STOCK1N-14222) 1.476800000000000e+002 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.697392 $$$$ 25SPH1-186-826 CONCORD 4.0.7 3D 1.00000 ... 26 25 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 -1.4406 0.0000 2.0373 C 0 0 2 0 0 0 0.0000 0.0000 1.5279 C 0 0 2 0 0 0 -1.4406 0.0000 3.5653 C 0 0 2 0 0 0 -2.8812 0.0000 4.0746 C 0 0 2 0 0 0 -2.8812 0.0000 5.6026 C 0 0 0 0 0 0 -2.1147 -1.1675 1.5606 O 0 0 0 0 0 0 -3.5553 -1.1675 3.5980 O 0 0 0 0 0 0 -0.7665 1.1675 4.0420 O 0 0 0 0 0 0 0.6741 1.1675 2.0046 O 0 0 0 0 0 0 1.3482 0.0000 -0.4766 O 0 0 0 0 0 0 -4.2294 0.0000 6.0793 O 0 0 0 0 0 0 -0.5128 -0.8883 -0.3626 H 0 0 0 0 0 0 -0.5128 0.8883 -0.3626 H 0 0 0 0 0 0 0.5128 -0.8883 1.8906 H 0 0 0 0 0 0 1.3740 0.0000 -1.4463 H 0 0 0 0 0 0 -1.9535 0.8883 1.6746 H 0 0 0 0 0 0 1.5926 1.1900 1.6936 H 0 0 0 0 0 0 -0.9277 -0.8883 3.9280 H 0 0 0 0 0 0 -2.1276 -1.1900 0.5910 H 0 0 0 0 0 0 -3.3941 0.8883 3.7120 H 0 0 0 0 0 0 -0.7535 1.1900 5.0116 H 0 0 0 0 0 0 -2.3683 0.8883 5.9653 H 0 0 0 0 0 0 -2.3683 -0.8883 5.9653 H 0 0 0 0 0 0 -4.4738 -1.1900 3.9090 H 0 0 0 0 0 0 -4.2553 0.0000 7.0489 H 0 0 0 0 0 0 1 3 1 0 0 0 1 11 1 0 0 0 1 13 1 0 0 0 1 14 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 2 17 1 0 0 0 3 10 1 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 5 21 1 0 0 0 6 12 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 20 1 0 0 0 8 25 1 0 0 0 9 22 1 0 0 0 10 18 1 0 0 0 11 16 1 0 0 0 12 26 1 0 0 0 M END > SPH1-186-826 > (489182) Sigma_Aldrich_Family > (489182) 489182 > (489182) 25 > (489182) 25SPH1-186-826 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) 35SPH1-024-851 NationalCancerInstitute 35SPH1-024-852 NationalCancerInstitute 39SPH1-015-978 PubChem 39SPH1-041-345 PubChem 39SPH1-044-212 PubChem 39SPH1-044-308 PubChem 39SPH1-046-344 PubChem > (489182) RO5: 0 RO3: 0 LeadLike: 0 > (C) 2004 SIGMA-ALDRICH CO. > 489182 > 48,918-2 > ALDRICH > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.697338 $$$$ 25SPH1-064-554 CONCORD 4.0.7 3D 1.00000 ... 26 25 0 0 1 0 1 2.9141 -0.6865 -0.9795 C 0 0 0 0 0 0 4.2491 -0.3923 -0.5598 O 0 0 0 0 0 0 2.1259 1.3960 -0.0424 O 0 0 0 0 0 0 1.9225 -0.0194 -0.0276 C 0 0 1 0 0 0 0.4959 -0.3336 -0.4760 C 0 0 1 0 0 0 0.2925 -1.7489 -0.4612 O 0 0 0 0 0 0 -0.4958 0.3336 0.4760 C 0 0 1 0 0 0 -0.2924 1.7489 0.4612 O 0 0 0 0 0 0 -1.9223 0.0193 0.0275 C 0 0 1 0 0 0 -2.1258 -1.3960 0.0424 O 0 0 0 0 0 0 -2.9141 0.6864 0.9795 C 0 0 0 0 0 0 -4.2491 0.3924 0.5599 O 0 0 0 0 0 0 2.7594 -1.7632 -0.9681 H 0 0 0 0 0 0 2.7594 -0.3084 -1.9877 H 0 0 0 0 0 0 2.0772 -0.3974 0.9807 H 0 0 0 0 0 0 4.8981 -0.8061 -1.1502 H 0 0 0 0 0 0 0.3411 0.0444 -1.4843 H 0 0 0 0 0 0 3.0265 1.6207 0.2391 H 0 0 0 0 0 0 -0.3411 -0.0445 1.4843 H 0 0 0 0 0 0 0.9120 -2.1955 -1.0592 H 0 0 0 0 0 0 -2.0772 0.3974 -0.9808 H 0 0 0 0 0 0 -0.9119 2.1955 1.0592 H 0 0 0 0 0 0 -2.7593 1.7633 0.9682 H 0 0 0 0 0 0 -2.7593 0.3084 1.9878 H 0 0 0 0 0 0 -3.0264 -1.6207 -0.2391 H 0 0 0 0 0 0 -4.8981 0.8061 1.1501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 13 1 0 0 0 1 14 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 19 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 21 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 26 1 0 0 0 M END > SPH1-064-554 > (S641758) Sigma_Aldrich_Family > (S641758) S641758 > (S641758) 25 > (S641758) 25SPH1-064-554 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (S641758) RO5: 0 RO3: 0 LeadLike: 0 > (C) 2000 SIGMA-ALDRICH CO. > SALOR > S641758 > > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.697337 $$$$ 25SPH1-064-533 CONCORD 4.0.7 3D 1.00000 ... 26 25 0 0 1 0 1 3.9639 0.9549 1.3641 O 0 0 0 0 0 0 3.1017 0.3007 0.4296 C 0 0 0 0 0 0 1.6453 0.5658 0.8083 C 0 0 2 0 0 0 0.7240 -0.1332 -0.1903 C 0 0 2 0 0 0 -0.7324 0.1319 0.1884 C 0 0 2 0 0 0 -1.6537 -0.5671 -0.8102 C 0 0 2 0 0 0 -3.1101 -0.3020 -0.4314 C 0 0 0 0 0 0 -3.9723 -0.9562 -1.3660 O 0 0 0 0 0 0 1.3950 1.9734 0.7833 O 0 0 0 0 0 0 0.9743 -1.5409 -0.1653 O 0 0 0 0 0 0 -0.9828 1.5395 0.1634 O 0 0 0 0 0 0 -1.4034 -1.9748 -0.7852 O 0 0 0 0 0 0 4.9004 0.8101 1.1573 H 0 0 0 0 0 0 3.2921 -0.7702 0.4487 H 0 0 0 0 0 0 3.2921 0.6852 -0.5702 H 0 0 0 0 0 0 1.4548 0.1814 1.8081 H 0 0 0 0 0 0 0.9145 0.2512 -1.1901 H 0 0 0 0 0 0 1.9693 2.4399 1.4105 H 0 0 0 0 0 0 -0.9229 -0.2526 1.1882 H 0 0 0 0 0 0 1.8947 -1.7346 -0.4028 H 0 0 0 0 0 0 -1.4632 -0.1827 -1.8100 H 0 0 0 0 0 0 -1.9030 1.7332 0.4009 H 0 0 0 0 0 0 -3.3006 0.7689 -0.4505 H 0 0 0 0 0 0 -3.3006 -0.6865 0.5683 H 0 0 0 0 0 0 -1.9776 -2.4413 -1.4124 H 0 0 0 0 0 0 -4.9044 -0.8022 -1.1459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 13 1 0 0 0 2 3 1 0 0 0 2 14 1 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 26 1 0 0 0 9 18 1 0 0 0 10 20 1 0 0 0 11 22 1 0 0 0 12 25 1 0 0 0 M END > SPH1-064-533 > (S641154) Sigma_Aldrich_Family > (S641154) S641154 > (S641154) 25 > (S641154) 25SPH1-064-533 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (S641154) RO5: 0 RO3: 0 LeadLike: 0 > (C) 2000 SIGMA-ALDRICH CO. > SALOR > S641154 > > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.697334 $$$$ 25SPH1-013-264 CONCORD 4.0.7 3D 1.00000 ... 26 25 0 0 1 0 1 1.7050 0.8211 -0.3403 C 0 0 2 0 0 0 -0.6803 0.3004 0.1749 C 0 0 1 0 0 0 -1.7049 -0.8210 0.3403 C 0 0 2 0 0 0 0.6804 -0.3003 -0.1749 C 0 0 2 0 0 0 1.2869 1.6977 -1.3898 O 0 0 0 0 0 0 -1.0984 1.1770 -0.8746 O 0 0 0 0 0 0 -3.0655 -0.2203 0.6902 C 0 0 0 0 0 0 -4.0244 -1.2697 0.8450 O 0 0 0 0 0 0 3.0656 0.2203 -0.6902 C 0 0 0 0 0 0 4.0245 1.2699 -0.8450 O 0 0 0 0 0 0 -1.2868 -1.6977 1.3899 O 0 0 0 0 0 0 1.0985 -1.1770 0.8746 O 0 0 0 0 0 0 1.7837 1.3804 0.5895 H 0 0 0 0 0 0 0.6015 -0.8596 -1.1048 H 0 0 0 0 0 0 3.3837 -0.4467 0.1084 H 0 0 0 0 0 0 2.9868 -0.3390 -1.6201 H 0 0 0 0 0 0 1.9228 2.4194 -1.5140 H 0 0 0 0 0 0 -0.6015 0.8597 1.1048 H 0 0 0 0 0 0 1.9618 -1.5714 0.6749 H 0 0 0 0 0 0 4.8981 0.9124 -1.0679 H 0 0 0 0 0 0 -1.7837 -1.3803 -0.5896 H 0 0 0 0 0 0 -1.9617 1.5715 -0.6749 H 0 0 0 0 0 0 -3.3836 0.4467 -0.1084 H 0 0 0 0 0 0 -2.9867 0.3391 1.6200 H 0 0 0 0 0 0 -1.9228 -2.4194 1.5140 H 0 0 0 0 0 0 -4.8981 -0.9123 1.0678 H 0 0 0 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 1 9 1 0 0 0 1 13 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 2 18 1 0 0 0 3 7 1 0 0 0 3 11 1 0 0 0 3 21 1 0 0 0 4 12 1 0 0 0 4 14 1 0 0 0 5 17 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 16 1 0 0 0 10 20 1 0 0 0 11 25 1 0 0 0 12 19 1 0 0 0 M END > SPH1-013-264 > (S963682) Sigma_Aldrich_Family > (S963682) S963682 > (S963682) 25 > (S963682) 25SPH1-013-264 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) 25SPH1-081-019 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (S963682) RO5: 0 RO3: 0 LeadLike: 0 > (C) 2000 SIGMA-ALDRICH CO. > SALOR > S963682 > > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.697333 $$$$ 25SPH1-176-303 CONCORD 4.0.7 3D 1.00000 ... 26 25 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 1.4406 0.0000 -0.5093 C 0 0 2 0 0 0 2.1609 1.2476 0.0000 C 0 0 2 0 0 0 3.6015 1.2476 -0.5093 C 0 0 2 0 0 0 -0.7203 -1.2476 -0.5093 C 0 0 0 0 0 0 0.0000 0.0000 1.4299 O 0 0 0 0 0 0 1.4406 0.0000 -1.9393 O 0 0 0 0 0 0 4.3218 2.4952 0.0000 C 0 0 0 0 0 0 5.6700 2.4952 -0.4766 O 0 0 0 0 0 0 2.1609 1.2476 1.4300 O 0 0 0 0 0 0 3.6015 1.2476 -1.9393 O 0 0 0 0 0 0 -2.0685 -1.2476 -0.0326 O 0 0 0 0 0 0 -0.5128 0.8883 -0.3626 H 0 0 0 0 0 0 1.9535 -0.8883 -0.1466 H 0 0 0 0 0 0 -0.7203 -1.2476 -1.5973 H 0 0 0 0 0 0 -0.2074 -2.1359 -0.1466 H 0 0 0 0 0 0 -0.9055 0.0000 1.7776 H 0 0 0 0 0 0 1.6480 2.1359 -0.3626 H 0 0 0 0 0 0 0.9878 -0.7842 -2.2869 H 0 0 0 0 0 0 -2.5471 -2.0318 -0.3436 H 0 0 0 0 0 0 4.1144 0.3592 -0.1466 H 0 0 0 0 0 0 2.6137 2.0318 1.7776 H 0 0 0 0 0 0 4.3218 2.4952 1.0880 H 0 0 0 0 0 0 3.8089 3.3835 -0.3626 H 0 0 0 0 0 0 4.5071 1.2476 -2.2869 H 0 0 0 0 0 0 6.1487 3.2794 -0.1656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 6 1 0 0 0 1 13 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 18 1 0 0 0 4 8 1 0 0 0 4 11 1 0 0 0 4 21 1 0 0 0 5 12 1 0 0 0 5 15 1 0 0 0 5 16 1 0 0 0 6 17 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 26 1 0 0 0 10 22 1 0 0 0 11 25 1 0 0 0 12 20 1 0 0 0 M END > SPH1-176-303 > (304840) Sigma_Aldrich_Family > (304840) 304840 > (304840) 25 > (304840) 25SPH1-176-303 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) 25SPH1-184-189 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) 41SPH1-002-653 JapaneseDrugDatabase > (304840) RO5: 0 RO3: 0 LeadLike: 0 > (C) 2004 SIGMA-ALDRICH CO. > 304840 > 30,484-0 > SIGMA > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.697331 $$$$ 26SPH1-826-278 CONCORD 4.0.7 3D 1.00000 ... 39 39 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 1.5399 C 0 0 1 0 0 0 0.9757 1.0589 2.0860 C 0 0 2 0 0 0 1.4295 0.0000 -0.5727 C 0 0 2 0 0 0 2.2911 0.8931 1.5502 O 0 0 0 0 0 0 2.2994 1.0588 0.1299 C 0 0 1 0 0 0 -1.3567 0.2608 2.0422 N 0 0 0 0 0 0 -1.9742 -0.6475 2.7921 C 0 0 0 0 0 0 -1.4101 -1.7058 3.0655 O 0 0 0 0 0 0 1.3751 0.2897 -1.9720 O 0 0 0 0 0 0 1.0329 0.9537 3.5110 O 0 0 0 0 0 0 3.7328 0.9864 -0.3944 C 0 0 0 0 0 0 3.7337 1.1925 -1.8095 O 0 0 0 0 0 0 -3.3678 -0.3795 3.3080 C 0 0 0 0 0 0 -0.6932 -1.1593 -0.4690 O 0 0 0 0 0 0 -2.0564 -0.9850 -0.8644 C 0 0 2 0 0 0 -2.7675 -2.3164 -0.8203 C 0 0 0 0 0 0 -2.1070 -0.4280 -2.2843 C 0 0 0 0 0 0 -2.3755 -3.2405 -1.5135 O 0 0 0 0 0 0 -3.8133 -2.4802 -0.0317 O 0 0 0 0 0 0 0.2743 -0.9850 1.9117 H 0 0 0 0 0 0 1.9507 2.0563 -0.1290 H 0 0 0 0 0 0 -0.5274 0.8821 -0.3569 H 0 0 0 0 0 0 1.8735 -0.9823 -0.4258 H 0 0 0 0 0 0 0.6077 2.0499 1.8287 H 0 0 0 0 0 0 -1.8198 1.1298 1.8177 H 0 0 0 0 0 0 1.7415 -0.4419 -2.4929 H 0 0 0 0 0 0 4.1520 0.0078 -0.1701 H 0 0 0 0 0 0 4.3335 1.7568 0.0845 H 0 0 0 0 0 0 0.7359 1.7754 3.9324 H 0 0 0 0 0 0 4.6347 1.1510 -2.1662 H 0 0 0 0 0 0 -2.5451 -0.2901 -0.1847 H 0 0 0 0 0 0 -1.5946 0.5311 -2.3160 H 0 0 0 0 0 0 -3.1441 -0.2955 -2.5850 H 0 0 0 0 0 0 -1.6182 -1.1229 -2.9640 H 0 0 0 0 0 0 -3.7059 -1.2292 3.8974 H 0 0 0 0 0 0 -3.3589 0.5128 3.9302 H 0 0 0 0 0 0 -4.0428 -0.2293 2.4680 H 0 0 0 0 0 0 -4.1305 -3.3905 -0.1397 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 15 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 21 1 0 0 0 3 5 1 0 0 0 3 11 1 0 0 0 3 25 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 12 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 10 27 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 31 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 32 1 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 20 39 1 0 0 0 M END > SPH1-826-278 > (ST5319378) TimTec > (ST5319378) ST5319378 > (ST5319378) 26 > (ST5319378) 26SPH1-826-278 TimTec > (ST5319378) RO5: 1 RO3: 0 LeadLike: 1 > (ST5319378) ST5319378 > (ST5319378) 22663 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.697225 $$$$ 9SPH1-048-701 CONCORD 4.0.7 3D 1.00000 ... 34 35 0 0 1 0 1 0.4710 1.2659 -1.9363 C 0 0 2 0 0 0 0.3401 0.0633 -0.9834 C 0 0 2 0 0 0 1.8733 1.8982 -1.8647 C 0 0 1 0 0 0 1.3703 -0.8981 -1.2264 O 0 0 0 0 0 0 -0.9346 -0.5545 -1.1789 O 0 0 0 0 0 0 2.9689 0.8190 -1.9445 C 0 0 2 0 0 0 -1.5147 -1.1849 -0.1098 C 0 0 0 0 0 0 2.6716 -0.3537 -0.9917 C 0 0 0 0 0 0 -2.8518 -0.9260 0.2144 C 0 0 0 0 0 0 -0.5058 2.2500 -1.5868 O 0 0 0 0 0 0 2.0331 2.8114 -2.9536 O 0 0 0 0 0 0 4.2275 1.4008 -1.5945 O 0 0 0 0 0 0 -3.5803 -0.0424 -0.5377 O 0 0 0 0 0 0 -0.7702 -2.0878 0.6587 C 0 0 0 0 0 0 -3.4446 -1.5702 1.3069 C 0 0 0 0 0 0 -4.9421 0.1899 -0.1685 C 0 0 0 0 0 0 -1.3630 -2.7319 1.7512 C 0 0 0 0 0 0 -2.7001 -2.4731 2.0754 C 0 0 0 0 0 0 2.7393 -0.0101 0.0385 H 0 0 0 0 0 0 3.4194 -1.1318 -1.1298 H 0 0 0 0 0 0 0.4121 0.4123 0.0446 H 0 0 0 0 0 0 0.2795 0.9365 -2.9552 H 0 0 0 0 0 0 1.9734 2.4405 -0.9270 H 0 0 0 0 0 0 3.0280 0.4445 -2.9642 H 0 0 0 0 0 0 -1.1182 2.4084 -2.3222 H 0 0 0 0 0 0 2.1953 3.7116 -2.6313 H 0 0 0 0 0 0 4.8561 1.3382 -2.3307 H 0 0 0 0 0 0 -3.1574 -2.9700 2.9182 H 0 0 0 0 0 0 -0.7888 -3.4285 2.3441 H 0 0 0 0 0 0 0.2612 -2.2874 0.4087 H 0 0 0 0 0 0 -4.4761 -1.3705 1.5570 H 0 0 0 0 0 0 -5.3858 0.9094 -0.8533 H 0 0 0 0 0 0 -5.4956 -0.7456 -0.2167 H 0 0 0 0 0 0 -4.9811 0.5826 0.8454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 10 1 0 0 0 1 22 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 2 21 1 0 0 0 3 6 1 0 0 0 3 11 1 0 0 0 3 23 1 0 0 0 4 8 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 6 12 1 0 0 0 6 24 1 0 0 0 7 9 2 0 0 0 7 14 1 0 0 0 8 19 1 0 0 0 8 20 1 0 0 0 9 13 1 0 0 0 9 15 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 16 1 0 0 0 14 17 2 0 0 0 14 30 1 0 0 0 15 18 2 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 28 1 0 0 0 M END > SPH1-048-701 > (5402127) ChemBridge > (5402127) 5402127 > (5402127) 9 > (5402127) 9SPH1-048-701 ChemBridge > (5402127) RO5: 1 RO3: 0 LeadLike: 1 > (5402127) 5402127 > (5402127) -2.500000000000000e-001 > (5402127) ChemBridge > (5402127) 2 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.697215 $$$$ 25SPH1-193-191 CONCORD 4.0.7 3D 1.00000 ... 29 30 0 0 1 0 1 -1.6203 1.3923 3.0561 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 -3.2566 -0.2042 3.2195 N 0 0 0 0 0 0 -1.2876 -0.5036 1.9292 N 0 0 0 0 0 0 -2.8850 -2.2469 1.9977 C 0 0 0 0 0 0 -1.7177 -1.7520 1.5639 C 0 0 0 0 0 0 -3.7070 -1.4008 2.8915 C 0 0 0 0 0 0 -2.0273 0.2556 2.7325 C 0 0 0 0 0 0 0.0000 0.0000 1.4299 C 0 0 1 0 0 0 1.1317 -0.9604 1.8400 C 0 0 0 0 0 0 2.0692 -0.9419 0.6184 C 0 0 1 0 0 0 1.3773 0.0000 -0.3843 C 0 0 1 0 0 0 1.5600 -0.4781 -1.8240 C 0 0 0 0 0 0 2.9527 -0.4925 -2.1484 O 0 0 0 0 0 0 3.3614 -0.4445 0.9759 O 0 0 0 0 0 0 -4.9101 -1.8502 3.3684 N 0 0 0 0 0 0 0.7521 -1.9614 2.0340 H 0 0 0 0 0 0 1.6412 -0.6138 2.7367 H 0 0 0 0 0 0 0.2127 1.0009 1.7995 H 0 0 0 0 0 0 1.8023 1.0010 -0.3527 H 0 0 0 0 0 0 2.1795 -1.9400 0.1996 H 0 0 0 0 0 0 -1.1011 -2.3517 0.9107 H 0 0 0 0 0 0 -3.2156 -3.2322 1.7042 H 0 0 0 0 0 0 1.1533 -1.4819 -1.9271 H 0 0 0 0 0 0 1.0373 0.1960 -2.4992 H 0 0 0 0 0 0 4.0525 -1.0939 0.7718 H 0 0 0 0 0 0 3.0943 -0.7933 -3.0596 H 0 0 0 0 0 0 -5.0886 -1.4384 4.2732 H 0 0 0 0 0 0 -4.8832 -2.8561 3.4557 H 0 0 0 0 0 0 1 8 2 0 0 0 2 9 1 0 0 0 2 12 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 6 1 0 0 0 4 8 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 5 23 1 0 0 0 6 22 1 0 0 0 7 16 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 27 1 0 0 0 15 26 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > SPH1-193-191 > (854980) Sigma_Aldrich_Family > (854980) 854980 > (854980) 25 > (854980) 25SPH1-193-191 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (854980) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2004 SIGMA-ALDRICH CO. > 854980 > 85,498-0 > ALDRICH > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.696937 $$$$ 25SPH1-043-683 CONCORD 4.0.7 3D 1.00000 ... 36 38 0 0 0 0 1 2.0057 -0.0122 3.3695 N 0 0 0 0 0 0 0.5632 -0.1254 3.2748 N 0 0 0 0 0 0 0.2230 -0.0149 2.0053 C 0 0 0 0 0 0 1.4696 0.1772 1.2311 C 0 0 0 0 0 0 2.4891 0.1689 2.1005 C 0 0 0 0 0 0 1.5639 0.3346 -0.1265 O 0 0 0 0 0 0 0.4238 0.6479 -0.8185 C 0 0 0 0 0 0 -0.0779 1.9545 -0.7862 C 0 0 0 0 0 0 -1.2430 2.2747 -1.4932 C 0 0 0 0 0 0 -1.9064 1.2882 -2.2327 C 0 0 0 0 0 0 -1.4048 -0.0183 -2.2649 C 0 0 0 0 0 0 -0.2397 -0.3384 -1.5578 C 0 0 0 0 0 0 -1.1504 -0.0723 1.4568 C 0 0 0 0 0 0 -1.6574 -1.2806 0.9641 C 0 0 0 0 0 0 -2.9567 -1.3349 0.4452 C 0 0 0 0 0 0 -3.7486 -0.1808 0.4188 C 0 0 0 0 0 0 -3.2416 1.0275 0.9115 C 0 0 0 0 0 0 -1.9424 1.0818 1.4304 C 0 0 0 0 0 0 -0.8824 -2.4100 0.9899 O 0 0 0 0 0 0 3.9455 0.3337 1.7378 C 0 0 0 0 0 0 -5.0199 -0.2339 -0.0891 O 0 0 0 0 0 0 4.1296 1.5230 1.1716 F 0 0 0 0 0 0 4.3010 -0.6230 0.8851 F 0 0 0 0 0 0 4.6889 0.2463 2.8372 F 0 0 0 0 0 0 -3.4529 -2.5173 -0.0369 O 0 0 0 0 0 0 2.5539 -0.0584 4.2164 H 0 0 0 0 0 0 -3.8526 1.9178 0.8912 H 0 0 0 0 0 0 -1.5512 2.0140 1.8105 H 0 0 0 0 0 0 -2.8052 1.5352 -2.7782 H 0 0 0 0 0 0 -1.9166 -0.7793 -2.8353 H 0 0 0 0 0 0 0.1474 -1.3464 -1.5827 H 0 0 0 0 0 0 0.4339 2.7156 -0.2159 H 0 0 0 0 0 0 -1.6300 3.2827 -1.4684 H 0 0 0 0 0 0 -1.3603 -3.1681 0.6187 H 0 0 0 0 0 0 -4.3597 -2.4067 -0.3629 H 0 0 0 0 0 0 -5.4489 0.6348 -0.0437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 34 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 24 1 0 0 0 21 36 1 0 0 0 25 35 1 0 0 0 M END > SPH1-043-683 > (R604666) Sigma_Aldrich_Family > (R604666) R604666 > (R604666) 25 > (R604666) 25SPH1-043-683 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (R604666) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2000 SIGMA-ALDRICH CO. > SALOR > R604666 > > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.69586 $$$$ 35SPH1-182-041 CONCORD 4.0.7 3D 1.00000 ... 39 39 0 0 1 0 1 -2.5669 -2.2148 -1.7656 C 0 0 0 0 0 0 -1.8172 -1.0098 -1.2500 C 0 0 0 0 0 0 -2.2123 0.1228 -1.5217 O 0 0 0 0 0 0 -0.7298 -1.1731 -0.5019 N 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 1.5399 C 0 0 1 0 0 0 0.9744 1.0529 2.0997 C 0 0 0 0 0 0 2.3432 0.9786 1.3982 C 0 0 1 0 0 0 2.2093 1.0817 -0.0227 O 0 0 0 0 0 0 1.4381 0.0000 -0.5507 C 0 0 2 0 0 0 1.4112 0.0760 -2.0766 C 0 0 2 0 0 0 2.0599 -1.1780 -2.6606 C 0 0 2 0 0 0 2.0330 -1.1020 -4.1865 C 0 0 0 0 0 0 2.6401 -2.2757 -4.7330 O 0 0 0 0 0 0 1.3375 -2.3339 -2.2281 O 0 0 0 0 0 0 2.1336 1.2318 -2.5091 O 0 0 0 0 0 0 3.2451 2.0755 1.9114 C 0 0 0 0 0 0 2.9227 3.2781 1.7541 O 0 0 0 0 0 0 2.9999 -0.2451 1.7387 O 0 0 0 0 0 0 -1.3202 0.2853 2.0095 O 0 0 0 0 0 0 4.3173 1.7845 2.4953 O 0 5 0 0 0 0 0.5508 2.0458 1.9641 H 0 0 0 0 0 0 1.1052 0.8928 3.1679 H 0 0 0 0 0 0 -0.5401 0.8682 -0.3715 H 0 0 0 0 0 0 1.9226 -0.9469 -0.3220 H 0 0 0 0 0 0 0.2941 -0.9846 1.8972 H 0 0 0 0 0 0 -0.4053 -2.1032 -0.2788 H 0 0 0 0 0 0 -1.6672 -0.4495 2.5391 H 0 0 0 0 0 0 0.3804 0.1437 -2.4182 H 0 0 0 0 0 0 3.8357 -0.0743 2.2004 H 0 0 0 0 0 0 3.0907 -1.2458 -2.3190 H 0 0 0 0 0 0 2.1305 1.3018 -3.4765 H 0 0 0 0 0 0 -3.4214 -1.8862 -2.3534 H 0 0 0 0 0 0 -1.9063 -2.8133 -2.3894 H 0 0 0 0 0 0 -2.9132 -2.8133 -0.9256 H 0 0 0 0 0 0 2.5826 -0.2226 -4.5155 H 0 0 0 0 0 0 1.0022 -1.0342 -4.5281 H 0 0 0 0 0 0 1.7314 -3.1444 -2.5869 H 0 0 0 0 0 0 2.6348 -2.2504 -5.7027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 39 1 0 0 0 15 38 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 19 30 1 0 0 0 20 28 1 0 0 0 M CHG 1 21 -1 M END > SPH1-182-041 > (NSC111756) NationalCancerInstitute > (NSC111756) NSC111756 > (NSC111756) 35 > (NSC111756) 35SPH1-182-041 NationalCancerInstitute > (NSC111756) RO5: 0 RO3: 0 LeadLike: 0 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.695718 $$$$ 35SPH1-188-427 CONCORD 4.0.7 3D 1.00000 ... 37 39 0 0 1 0 1 -1.2754 0.0000 -0.7308 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 1.3700 C 0 0 0 0 0 0 -1.4655 0.0000 2.2511 S 0 0 0 0 0 0 1.3071 0.0000 2.0641 C 0 0 0 0 0 0 2.4243 0.0000 1.3242 C 0 0 0 0 0 0 2.3477 0.0000 -0.0736 N 0 0 0 0 0 0 1.1819 0.0000 -0.6927 C 0 0 0 0 0 0 1.1532 0.0000 -2.0624 N 0 0 0 0 0 0 3.4899 0.0000 2.1854 N 0 0 0 0 0 0 3.0147 0.0000 3.4276 C 0 0 0 0 0 0 3.7051 0.0000 4.4697 O 0 0 0 0 0 0 1.6856 0.0000 3.3807 N 0 0 0 0 0 0 4.9094 0.0000 1.8034 C 0 0 1 0 0 0 5.2134 -1.2249 0.9210 C 0 0 1 0 0 0 6.2243 -0.6787 -0.1042 C 0 0 1 0 0 0 6.3829 0.8078 0.2649 C 0 0 2 0 0 0 5.1917 1.1374 0.9840 O 0 0 0 0 0 0 6.5508 1.6817 -0.9771 C 0 0 0 0 0 0 7.7346 1.2914 -1.6780 O 0 0 0 0 0 0 7.4747 -1.3649 -0.0016 O 0 0 0 0 0 0 5.7839 -2.2858 1.6917 O 0 0 0 0 0 0 1.0639 0.0000 4.1767 H 0 0 0 0 0 0 -1.5901 1.0257 -0.9111 H 0 0 0 0 0 0 -2.0317 -0.5128 -0.1403 H 0 0 0 0 0 0 -1.1484 -0.5128 -1.6819 H 0 0 0 0 0 0 1.9706 0.4761 -2.4162 H 0 0 0 0 0 0 0.3217 0.4761 -2.3817 H 0 0 0 0 0 0 5.5629 0.0000 2.6732 H 0 0 0 0 0 0 7.2740 0.9790 0.8654 H 0 0 0 0 0 0 5.8449 -0.7876 -1.1181 H 0 0 0 0 0 0 4.3129 -1.5864 0.4289 H 0 0 0 0 0 0 5.2545 -3.0950 1.6147 H 0 0 0 0 0 0 5.6871 1.5580 -1.6270 H 0 0 0 0 0 0 6.6335 2.7246 -0.6783 H 0 0 0 0 0 0 7.7159 -1.7763 -0.8463 H 0 0 0 0 0 0 7.8628 1.8333 -2.4723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 30 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 37 1 0 0 0 21 36 1 0 0 0 22 33 1 0 0 0 M END > SPH1-188-427 > (NSC119845) NationalCancerInstitute > (NSC119845) NSC119845 > (NSC119845) 35 > (NSC119845) 35SPH1-188-427 NationalCancerInstitute > (NSC119845) RO5: 1 RO3: 0 LeadLike: 0 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.695238 $$$$ 35SPH1-194-917 CONCORD 4.0.7 3D 1.00000 ... 29 30 0 0 1 0 1 -0.7299 -1.2175 -0.5652 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 1.5399 C 0 0 2 0 0 0 1.4608 0.1761 1.9943 C 0 0 1 0 0 0 2.1256 0.6390 0.6845 C 0 0 2 0 0 0 1.3844 0.0000 -0.3580 O 0 0 0 0 0 0 3.5247 0.1891 0.6495 N 0 0 0 0 0 0 4.5055 1.0770 0.5134 C 0 0 0 0 0 0 4.2377 2.2941 0.4154 O 0 0 0 0 0 0 5.7713 0.6700 0.4817 N 0 0 0 0 0 0 6.0563 -0.6248 0.5860 C 0 0 0 0 0 0 7.2459 -1.0073 0.5561 O 0 0 0 0 0 0 5.0754 -1.5127 0.7220 N 0 0 0 0 0 0 3.8096 -1.1057 0.7538 C 0 0 0 0 0 0 2.8878 -1.9402 0.8816 O 0 0 0 0 0 0 1.5753 1.1668 3.0191 O 0 0 0 0 0 0 -0.4870 -1.2603 2.0080 O 0 0 0 0 0 0 -2.0972 -1.1900 -0.1471 O 0 0 0 0 0 0 2.0402 1.7194 0.5892 H 0 0 0 0 0 0 -0.5197 0.8669 -0.4024 H 0 0 0 0 0 0 1.8848 -0.7617 2.3471 H 0 0 0 0 0 0 -0.5878 0.8433 1.8961 H 0 0 0 0 0 0 -0.2569 -2.1263 -0.1989 H 0 0 0 0 0 0 -0.6825 -1.1966 -1.6519 H 0 0 0 0 0 0 -1.2687 -1.1438 2.5704 H 0 0 0 0 0 0 6.5161 1.3443 0.3784 H 0 0 0 0 0 0 5.2918 -2.4961 0.8012 H 0 0 0 0 0 0 2.0031 0.8017 3.8094 H 0 0 0 0 0 0 -2.5823 -1.9548 -0.4944 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 6 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 19 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 16 28 1 0 0 0 17 25 1 0 0 0 18 29 1 0 0 0 M END > SPH1-194-917 > (NSC127516) NationalCancerInstitute > (NSC127516) NSC127516 > (NSC127516) 35 > (NSC127516) 35SPH1-194-917 NationalCancerInstitute > (NSC127516) RO5: 1 RO3: 0 LeadLike: 0 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.694699 $$$$ 35SPH1-027-088 CONCORD 4.0.7 3D 1.00000 ... 26 26 0 0 0 0 1 -2.3991 0.0000 0.0727 C 0 0 0 0 0 0 -1.1864 0.0000 -0.6849 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3999 C 0 0 0 0 0 0 1.2124 0.0000 2.0999 C 0 0 0 0 0 0 2.4248 0.0000 1.3999 C 0 0 0 0 0 0 2.4248 0.0000 0.0000 C 0 0 0 0 0 0 1.2124 0.0000 -0.6999 C 0 0 0 0 0 0 1.2124 0.0000 -2.0699 O 0 0 0 0 0 0 1.8815 -1.0707 -2.7413 C 0 0 0 0 0 0 3.6113 0.0000 -0.6849 O 0 0 0 0 0 0 4.7399 0.6295 -0.0726 C 0 0 0 0 0 0 5.8193 0.8433 -1.1067 C 0 0 0 0 0 0 6.9030 1.3851 -0.7796 O 0 0 0 0 0 0 5.6328 0.4791 -2.2930 O 0 5 0 0 0 0 1.2124 0.0000 3.1800 H 0 0 0 0 0 0 3.3601 0.0000 1.9400 H 0 0 0 0 0 0 -0.9353 0.0000 1.9399 H 0 0 0 0 0 0 4.4392 1.5897 0.3415 H 0 0 0 0 0 0 5.1214 -0.0056 0.7240 H 0 0 0 0 0 0 1.4269 -1.2272 -3.7173 H 0 0 0 0 0 0 2.9326 -0.8195 -2.8668 H 0 0 0 0 0 0 1.7941 -1.9801 -2.1505 H 0 0 0 0 0 0 -3.2503 0.0000 -0.6049 H 0 0 0 0 0 0 -2.4349 -0.8883 0.6999 H 0 0 0 0 0 0 -2.4349 0.8883 0.6999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M CHG 1 15 -1 M END > SPH1-027-088 > (NSC254116) NationalCancerInstitute > (NSC254116) NSC254116 > (NSC254116) 35 > (NSC254116) 35SPH1-027-088 NationalCancerInstitute > (NSC254116) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.694093 $$$$ 35SPH1-046-832 CONCORD 4.0.7 3D 1.00000 ... 34 34 0 0 1 0 1 -1.3403 -0.4471 -2.6832 C 0 0 0 0 0 0 -1.8205 -0.9412 -1.3215 C 0 0 1 0 0 0 -2.5788 -2.2354 -1.4944 C 0 0 0 0 0 0 -3.7793 -2.3118 -1.1369 O 0 0 0 0 0 0 -0.6932 -1.1593 -0.4690 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 1.5399 C 0 0 1 0 0 0 0.9757 1.0589 2.0860 C 0 0 2 0 0 0 2.2911 0.8931 1.5502 O 0 0 0 0 0 0 2.2994 1.0588 0.1299 C 0 0 2 0 0 0 1.4295 0.0000 -0.5727 C 0 0 2 0 0 0 1.3751 0.2897 -1.9720 O 0 0 0 0 0 0 3.7328 0.9864 -0.3944 C 0 0 0 0 0 0 3.7337 1.1925 -1.8095 O 0 0 0 0 0 0 1.0329 0.9537 3.5110 O 0 0 0 0 0 0 -2.0085 -3.2347 -1.9956 O 0 5 0 0 0 0 -1.3797 0.2652 2.0507 N 0 3 0 0 0 0 1.9507 2.0563 -0.1290 H 0 0 0 0 0 0 0.2743 -0.9850 1.9117 H 0 0 0 0 0 0 -0.5274 0.8821 -0.3569 H 0 0 0 0 0 0 1.8735 -0.9823 -0.4258 H 0 0 0 0 0 0 0.6077 2.0499 1.8287 H 0 0 0 0 0 0 -1.6949 1.1959 1.7257 H 0 0 0 0 0 0 -2.0251 -0.4613 1.6945 H 0 0 0 0 0 0 -1.3744 0.2447 3.0855 H 0 0 0 0 0 0 1.7415 -0.4419 -2.4929 H 0 0 0 0 0 0 4.1520 0.0078 -0.1701 H 0 0 0 0 0 0 4.3335 1.7568 0.0845 H 0 0 0 0 0 0 0.7359 1.7754 3.9324 H 0 0 0 0 0 0 4.6347 1.1510 -2.1662 H 0 0 0 0 0 0 -2.4739 -0.1948 -0.8748 H 0 0 0 0 0 0 -0.7939 0.4853 -2.5586 H 0 0 0 0 0 0 -2.1979 -0.2812 -3.3317 H 0 0 0 0 0 0 -0.6867 -1.1935 -3.1300 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 31 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 30 1 0 0 0 15 29 1 0 0 0 17 23 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 M CHG 1 16 -1 M END > SPH1-046-832 > (NSC333195) NationalCancerInstitute > (NSC333195) NSC333195 > (NSC333195) 35 > (NSC333195) 35SPH1-046-832 NationalCancerInstitute > (NSC333195) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.693964 $$$$ 35SPH1-076-430 CONCORD 4.0.7 3D 1.00000 ... 27 28 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.4180 0.0000 1.7638 C 0 0 0 0 0 0 1.8276 0.0000 2.9236 O 0 0 0 0 0 0 2.1704 0.0000 0.6671 N 0 0 0 0 0 0 1.4165 0.0000 -0.4285 C 0 0 0 0 0 0 1.8235 0.0000 -1.5893 O 0 0 0 0 0 0 -1.2110 0.0000 2.2419 C 0 0 1 0 0 0 -1.1685 -1.2249 3.1742 C 0 0 1 0 0 0 -1.7307 -0.6787 4.4998 C 0 0 1 0 0 0 -2.0142 0.8078 4.2150 C 0 0 2 0 0 0 -1.1716 1.1374 3.1076 O 0 0 0 0 0 0 -1.7127 1.6817 5.4316 C 0 0 0 0 0 0 -2.5550 1.2914 6.5193 O 0 0 0 0 0 0 -2.9309 -1.3649 4.8650 O 0 0 0 0 0 0 -1.9828 -2.2858 2.6679 O 0 0 0 0 0 0 3.1804 0.0000 0.6665 H 0 0 0 0 0 0 -0.8672 0.0000 -0.6436 H 0 0 0 0 0 0 -2.1390 0.0000 1.6740 H 0 0 0 0 0 0 -3.0637 0.9790 3.9850 H 0 0 0 0 0 0 -1.0045 -0.7876 5.3027 H 0 0 0 0 0 0 -0.1501 -1.5864 3.3000 H 0 0 0 0 0 0 -1.4623 -3.0950 2.5445 H 0 0 0 0 0 0 -0.6702 1.5580 5.7176 H 0 0 0 0 0 0 -1.8996 2.7246 5.1843 H 0 0 0 0 0 0 -2.8440 -1.7763 5.7392 H 0 0 0 0 0 0 -2.3816 1.8333 7.3050 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 27 1 0 0 0 15 26 1 0 0 0 16 23 1 0 0 0 M END > SPH1-076-430 > (NSC93047) NationalCancerInstitute > (NSC93047) NSC93047 > (NSC93047) 35 > (NSC93047) 35SPH1-076-430 NationalCancerInstitute > (NSC93047) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.693618 $$$$ 35SPH1-235-583 CONCORD 4.0.7 3D 1.00000 ... 33 35 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.4800 C 0 0 0 0 0 0 -1.0613 0.0000 2.1015 O 0 0 0 0 0 0 1.1599 0.0000 2.1307 N 0 0 0 0 0 0 2.3836 0.0000 1.4203 C 0 0 0 0 0 0 2.3711 0.0000 0.0203 C 0 0 0 0 0 0 1.1454 0.0000 -0.6560 N 0 0 0 0 0 0 3.6015 0.0000 -0.6474 C 0 0 0 0 0 0 4.7380 0.0000 0.0625 N 0 0 0 0 0 0 4.7185 0.0000 1.4023 C 0 0 0 0 0 0 3.5561 0.0000 2.0690 N 0 0 0 0 0 0 3.6444 0.0000 -2.0488 N 0 0 0 0 0 0 1.1707 0.0000 3.6007 C 0 0 1 0 0 0 1.9468 -1.2253 4.1180 C 0 0 0 0 0 0 2.6836 -0.6790 5.3550 C 0 0 1 0 0 0 2.2862 0.8075 5.4152 C 0 0 2 0 0 0 1.8914 1.1378 4.0810 O 0 0 0 0 0 0 3.4455 1.6813 5.8918 C 0 0 0 0 0 0 3.8245 1.2907 7.2142 O 0 0 0 0 0 0 2.2687 -1.3652 6.5390 O 0 0 0 0 0 0 5.6491 0.0000 1.9504 H 0 0 0 0 0 0 -0.9343 0.0000 -0.5416 H 0 0 0 0 0 0 0.1634 0.0000 4.0119 H 0 0 0 0 0 0 2.6458 -1.5966 3.3715 H 0 0 0 0 0 0 1.2742 -2.0382 4.3834 H 0 0 0 0 0 0 1.4801 0.9785 6.1256 H 0 0 0 0 0 0 3.7604 -0.7878 5.2439 H 0 0 0 0 0 0 4.5341 0.0000 -2.5268 H 0 0 0 0 0 0 2.7855 0.0000 -2.5803 H 0 0 0 0 0 0 4.2926 1.5578 5.2204 H 0 0 0 0 0 0 3.1355 2.7242 5.8966 H 0 0 0 0 0 0 3.0252 -1.7765 6.9856 H 0 0 0 0 0 0 4.5605 1.8325 7.5392 H 0 0 0 0 0 0 1 2 1 0 0 0 1 7 2 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 33 1 0 0 0 20 32 1 0 0 0 M END > SPH1-235-583 > (NSC680987) NationalCancerInstitute > (NSC680987) NSC680987 > (NSC680987) 35 > (NSC680987) 35SPH1-235-583 NationalCancerInstitute > (NSC680987) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.693594 $$$$ 35SPH1-203-262 CONCORD 4.0.7 3D 1.00000 ... 34 34 0 0 0 0 1 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0.0000 0.0133 1.3399 C 0 0 0 0 0 0 1.1786 0.0130 2.0823 O 0 0 0 0 0 0 2.4088 0.0000 1.4290 C 0 0 0 0 0 0 2.5151 -0.0125 0.0934 C 0 0 0 0 0 0 1.2864 -0.0127 -0.7316 C 0 0 0 0 0 0 1.3319 -0.0239 -1.9607 O 0 0 0 0 0 0 3.7486 -0.0250 -0.5025 O 0 0 0 0 0 0 3.6711 0.0000 2.2578 C 0 0 0 0 0 0 5.2354 1.4129 3.4892 C 0 0 0 0 0 0 5.6612 2.8536 3.7688 C 0 0 0 0 0 0 7.0201 2.8577 4.9030 Cl 0 0 0 0 0 0 2.9404 2.1618 3.1254 C 0 0 0 0 0 0 2.7166 1.6968 4.5636 C 0 0 0 0 0 0 1.3584 2.5876 5.2671 Cl 0 0 0 0 0 0 -1.3219 0.0275 2.0695 C 0 0 0 0 0 0 -1.7471 -1.3161 2.3118 O 0 0 0 0 0 0 4.0876 1.4094 2.5313 N 0 3 0 0 0 0 -0.9335 0.0020 -0.5430 H 0 0 0 0 0 0 -2.0656 0.5393 1.4624 H 0 0 0 0 0 0 -1.2071 0.5481 3.0179 H 0 0 0 0 0 0 3.6677 -0.0331 -1.4691 H 0 0 0 0 0 0 4.4618 -0.5128 1.7143 H 0 0 0 0 0 0 3.4867 -0.5128 3.1994 H 0 0 0 0 0 0 -2.5961 -1.3328 2.7805 H 0 0 0 0 0 0 4.3757 1.8621 1.6461 H 0 0 0 0 0 0 6.0703 0.8654 3.0569 H 0 0 0 0 0 0 4.9326 0.9372 4.4197 H 0 0 0 0 0 0 2.0424 1.9753 2.5401 H 0 0 0 0 0 0 3.1629 3.2268 3.1190 H 0 0 0 0 0 0 4.8263 3.4010 4.2011 H 0 0 0 0 0 0 5.9639 3.3292 2.8384 H 0 0 0 0 0 0 3.6146 1.8833 5.1490 H 0 0 0 0 0 0 2.4942 0.6318 4.5701 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 8 22 1 0 0 0 9 18 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 21 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 M CHG 1 18 1 M END > SPH1-203-262 > (NSC79200) NationalCancerInstitute > (NSC79200) NSC79200 > (NSC79200) 35 > (NSC79200) 35SPH1-203-262 NationalCancerInstitute > (NSC79200) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.693492 $$$$ 35SPH1-085-134 CONCORD 4.0.7 3D 1.00000 ... 32 33 0 0 1 0 1 -2.0749 -0.9892 -0.5811 C 0 0 0 0 0 0 -0.6574 -1.1633 -0.5090 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 1.5399 C 0 0 0 0 0 0 1.4989 -0.0287 1.8921 C 0 0 1 0 0 0 2.1673 0.5292 0.7577 O 0 0 0 0 0 0 1.4909 0.0000 -0.3855 C 0 0 2 0 0 0 1.7497 0.8434 -1.6331 C 0 0 0 0 0 0 1.4716 0.0657 -2.8004 O 0 0 0 0 0 0 1.7491 0.8029 3.0780 N 0 0 0 0 0 0 1.3999 2.1275 3.0586 C 0 0 0 0 0 0 1.6147 2.9125 4.1232 C 0 0 0 0 0 0 2.2398 2.3101 5.3218 C 0 0 0 0 0 0 2.5593 1.0296 5.2946 N 0 0 0 0 0 0 2.3110 0.2578 4.1532 C 0 0 0 0 0 0 2.6200 -0.9532 4.1446 O 0 0 0 0 0 0 2.4820 3.0667 6.4379 N 0 0 0 0 0 0 1.2702 4.2177 4.1029 F 0 0 0 0 0 0 -0.4840 0.8898 1.9369 H 0 0 0 0 0 0 -0.5178 -0.8706 1.9369 H 0 0 0 0 0 0 1.8232 -1.0561 2.0436 H 0 0 0 0 0 0 1.8414 -1.0002 -0.6312 H 0 0 0 0 0 0 -0.5002 0.8851 -0.3873 H 0 0 0 0 0 0 1.1046 1.7195 -1.6188 H 0 0 0 0 0 0 2.7906 1.1597 -1.6475 H 0 0 0 0 0 0 0.9451 2.5451 2.1725 H 0 0 0 0 0 0 1.6289 0.5810 -3.6070 H 0 0 0 0 0 0 -2.5323 -1.8956 -0.9723 H 0 0 0 0 0 0 -2.4663 -0.7856 0.4135 H 0 0 0 0 0 0 -2.3047 -0.1538 -1.2392 H 0 0 0 0 0 0 2.4290 2.4815 7.2594 H 0 0 0 0 0 0 1.7921 3.8014 6.5029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 M END > SPH1-085-134 > (NSC612788) NationalCancerInstitute > (NSC612788) NSC612788 > (NSC612788) 35 > (NSC612788) 35SPH1-085-134 NationalCancerInstitute 49SPH1-000-262-196 ChemBank > (NSC612788) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.693456 $$$$ 8SPH1-291-982 CONCORD 4.0.7 3D 1.00000 ... 36 39 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 1.5099 C 0 0 0 0 0 0 1.4223 0.0000 -0.5069 C 0 0 0 0 0 0 0.9868 -0.6869 2.1014 C 0 0 0 0 0 0 -0.7698 -1.1899 -0.5211 C 0 0 0 0 0 0 2.3106 -0.6869 0.2241 C 0 0 0 0 0 0 1.9346 -1.3467 1.3644 O 0 0 0 0 0 0 -1.8065 -0.7408 -1.2228 N 0 0 0 0 0 0 1.0813 -0.7527 3.5769 C 0 0 0 0 0 0 -0.7698 1.1899 -0.5211 C 0 0 0 0 0 0 -0.9600 0.6683 2.2664 O 0 0 0 0 0 0 0.0345 -0.0240 4.3276 C 0 0 0 0 0 0 -1.8473 0.6733 -1.2505 C 0 0 0 0 0 0 1.8051 0.7032 -1.7158 C 0 0 0 0 0 0 -0.9182 0.6392 3.6584 C 0 0 0 0 0 0 2.1113 1.2658 -2.6830 N 0 0 0 0 0 0 -0.4867 -2.3714 -0.3295 O 0 0 0 0 0 0 1.9765 -1.3759 4.1454 O 0 0 0 0 0 0 3.6201 -0.7304 -0.1762 N 0 0 0 0 0 0 -1.9798 1.3781 4.4376 C 0 0 0 0 0 0 -0.6015 2.5750 -0.4072 C 0 0 0 0 0 0 -2.7566 1.5418 -1.8660 C 0 0 0 0 0 0 -1.5446 2.7179 4.6836 O 0 0 0 0 0 0 -1.5107 3.4436 -1.0227 C 0 0 0 0 0 0 -2.5883 2.9270 -1.7521 C 0 0 0 0 0 0 0.0385 -0.0268 5.4076 H 0 0 0 0 0 0 -2.4820 -1.3363 -1.6801 H 0 0 0 0 0 0 -3.2897 3.5971 -2.2269 H 0 0 0 0 0 0 -1.3809 4.5122 -0.9348 H 0 0 0 0 0 0 0.2296 2.9736 0.1554 H 0 0 0 0 0 0 -3.5878 1.1433 -2.4287 H 0 0 0 0 0 0 4.2170 -0.8207 0.6334 H 0 0 0 0 0 0 3.8494 0.1200 -0.6704 H 0 0 0 0 0 0 -2.1515 0.8728 5.3857 H 0 0 0 0 0 0 -2.9040 1.3966 3.8639 H 0 0 0 0 0 0 -2.2115 3.2137 5.1840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 1 0 0 0 1 10 1 0 0 0 2 4 2 0 0 0 2 11 1 0 0 0 3 6 2 0 0 0 3 14 1 0 0 0 4 7 1 0 0 0 4 9 1 0 0 0 5 8 1 0 0 0 5 17 2 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 8 13 1 0 0 0 8 27 1 0 0 0 9 12 1 0 0 0 9 18 2 0 0 0 10 13 2 0 0 0 10 21 1 0 0 0 11 15 1 0 0 0 12 15 2 0 0 0 12 26 1 0 0 0 13 22 1 0 0 0 14 16 3 0 0 0 15 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 23 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 24 2 0 0 0 21 30 1 0 0 0 22 25 2 0 0 0 22 31 1 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 28 1 0 0 0 M END > SPH1-291-982 > (STOCK4S-34473) InterBioScreen > (STOCK4S-34473) STOCK4S-34473 > (STOCK4S-34473) 8 > (STOCK4S-34473) 8SPH1-291-982 InterBioScreen 26SPH1-728-226 TimTec > (STOCK4S-34473) RO5: 1 RO3: 0 LeadLike: 1 > (STOCK4S-34473) STOCK4S-34473 > (STOCK4S-34473) SC > (STOCK4S-34473) InterBioScreen > (STOCK4S-34473) 3 > (STOCK4S-34473) 8 > (STOCK4S-34473) 1 > (STOCK4S-34473) -8.820000000000000e-001 > (STOCK4S-34473) 4 > (STOCK4S-34473) 1.385800000000000e+002 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.693446 $$$$ 35SPH1-028-767 CONCORD 4.0.7 3D 1.00000 ... 36 38 0 0 1 0 1 -0.7290 1.2159 -0.5644 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.4299 O 0 0 0 0 0 0 1.0871 -0.8461 1.8133 C 0 0 2 0 0 0 1.9583 -0.2713 2.9456 C 0 0 2 0 0 0 3.3125 -0.5285 2.5650 O 0 0 0 0 0 0 3.3443 -0.2712 1.1587 C 0 0 2 0 0 0 2.0309 -0.8461 0.5964 C 0 0 2 0 0 0 1.3844 0.0000 -0.3580 O 0 0 0 0 0 0 4.4922 -0.9588 0.5502 N 0 0 0 0 0 0 4.6189 -2.3179 0.6671 C 0 0 0 0 0 0 5.6422 -2.9541 0.1280 N 0 0 0 0 0 0 6.6149 -2.2329 -0.5744 C 0 0 0 0 0 0 6.5009 -0.9231 -0.6920 N 0 0 0 0 0 0 5.4099 -0.2626 -0.1147 C 0 0 0 0 0 0 5.2984 0.9775 -0.2239 O 0 0 0 0 0 0 7.6808 -2.8838 -1.1376 N 0 0 0 0 0 0 1.6426 -0.9863 4.2586 C 0 0 0 0 0 0 0.2741 -0.7608 4.6070 O 0 0 0 0 0 0 -0.7290 -1.2159 -0.5644 C 0 0 0 0 0 0 3.3858 0.8010 0.9794 H 0 0 0 0 0 0 1.7949 0.8009 3.0305 H 0 0 0 0 0 0 2.1801 -1.8570 0.2229 H 0 0 0 0 0 0 0.7633 -1.8573 2.0507 H 0 0 0 0 0 0 -0.2560 2.1247 -0.1982 H 0 0 0 0 0 0 -1.7692 1.1950 -0.2464 H 0 0 0 0 0 0 -0.6815 1.1950 -1.6512 H 0 0 0 0 0 0 -0.2560 -2.1247 -0.1982 H 0 0 0 0 0 0 -1.7692 -1.1950 -0.2464 H 0 0 0 0 0 0 -0.6815 -1.1950 -1.6512 H 0 0 0 0 0 0 1.8156 -2.0540 4.1408 H 0 0 0 0 0 0 2.2859 -0.5993 5.0461 H 0 0 0 0 0 0 3.8702 -2.8772 1.2084 H 0 0 0 0 0 0 0.0494 -1.2059 5.4390 H 0 0 0 0 0 0 7.9849 -2.3828 -1.9601 H 0 0 0 0 0 0 7.4047 -3.8202 -1.3966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 34 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > SPH1-028-767 > (NSC264079) NationalCancerInstitute > (NSC264079) NSC264079 > (NSC264079) 35 > (NSC264079) 35SPH1-028-767 NationalCancerInstitute 49SPH1-000-256-775 ChemBank > (NSC264079) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.692969 $$$$ 28SPH1-113-583 CONCORD 4.0.7 3D 1.00000 ... 42 43 0 0 1 0 1 -0.9019 2.1220 -0.0746 C 0 0 0 0 0 0 0.0503 1.3242 -0.7827 O 0 0 0 0 0 0 0.9374 0.5801 -0.0506 C 0 0 0 0 0 0 0.8937 0.6158 1.3482 C 0 0 0 0 0 0 1.8002 -0.1446 2.0965 C 0 0 0 0 0 0 2.7504 -0.9407 1.4459 C 0 0 0 0 0 0 2.7940 -0.9765 0.0471 C 0 0 0 0 0 0 1.8875 -0.2160 -0.7010 C 0 0 0 0 0 0 1.9316 -0.2522 -2.1149 N 0 0 0 0 0 0 1.2124 -1.1518 -2.7799 C 0 0 0 0 0 0 0.5364 -1.9973 -2.1549 O 0 0 0 0 0 0 1.2124 -1.1518 -4.1099 N 0 0 0 0 0 0 1.2124 0.0799 -4.9122 C 0 0 0 0 0 0 2.3675 0.1109 -5.9302 C 0 0 0 0 0 0 2.5741 -1.1791 -6.6039 N 0 0 0 0 0 0 2.0600 -2.3228 -6.1603 C 0 0 0 0 0 0 2.2812 -3.3596 -6.7841 O 0 0 0 0 0 0 1.2124 -2.3836 -4.9122 C 0 0 1 0 0 0 1.6689 -3.5560 -4.0452 C 0 0 0 0 0 0 0.4641 -4.2223 -3.4248 C 0 0 0 0 0 0 -0.6322 -3.8051 -3.6519 O 0 0 0 0 0 0 0.6258 -5.2892 -2.6137 O 0 0 0 0 0 0 -0.5441 -5.8870 -2.0494 C 0 0 0 0 0 0 1.7666 -0.1170 3.1757 H 0 0 0 0 0 0 3.4497 -1.5273 2.0232 H 0 0 0 0 0 0 3.5270 -1.5906 -0.4546 H 0 0 0 0 0 0 0.1607 1.2300 1.8501 H 0 0 0 0 0 0 2.5093 0.4052 -2.6191 H 0 0 0 0 0 0 -1.5325 2.6511 -0.7859 H 0 0 0 0 0 0 -1.5195 1.4803 0.5502 H 0 0 0 0 0 0 -0.3782 2.8417 0.5511 H 0 0 0 0 0 0 3.2852 0.4044 -5.4249 H 0 0 0 0 0 0 2.1704 0.8788 -6.6753 H 0 0 0 0 0 0 0.2636 0.1679 -5.4374 H 0 0 0 0 0 0 1.2886 0.9406 -4.2510 H 0 0 0 0 0 0 3.1336 -1.1980 -7.4445 H 0 0 0 0 0 0 0.1902 -2.6408 -5.1816 H 0 0 0 0 0 0 2.2043 -4.2756 -4.6610 H 0 0 0 0 0 0 2.3266 -3.1912 -3.2590 H 0 0 0 0 0 0 -0.2554 -6.7289 -1.4235 H 0 0 0 0 0 0 -1.0724 -5.1514 -1.4466 H 0 0 0 0 0 0 -1.1947 -6.2358 -2.8487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > SPH1-113-583 > (STOCK1N-30766) Ambinter > (STOCK1N-30766) STOCK1N-30766 > (STOCK1N-30766) 28 > (STOCK1N-30766) 28SPH1-113-583 Ambinter 28SPH1-113-584 Ambinter > (STOCK1N-30766) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.692767 $$$$ 21SPH1-153-100 CONCORD 4.0.7 3D 1.00000 ... 38 41 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 1.5099 C 0 0 0 0 0 0 1.4223 0.0000 -0.5069 C 0 0 0 0 0 0 0.9868 -0.6869 2.1014 C 0 0 0 0 0 0 -0.7545 -1.2040 -0.5108 C 0 0 0 0 0 0 2.3106 -0.6869 0.2241 C 0 0 0 0 0 0 1.9346 -1.3467 1.3644 O 0 0 0 0 0 0 -1.9386 -0.8325 -0.9893 N 0 0 0 0 0 0 1.0813 -0.7527 3.5769 C 0 0 0 0 0 0 -0.7695 1.2279 -0.5209 C 0 0 1 0 0 0 -0.9600 0.6683 2.2664 O 0 0 0 0 0 0 0.0345 -0.0240 4.3276 C 0 0 0 0 0 0 -2.1397 0.6188 -0.8721 C 0 0 1 0 0 0 1.8051 0.7032 -1.7158 C 0 0 0 0 0 0 -0.9182 0.6392 3.6584 C 0 0 0 0 0 0 2.1113 1.2658 -2.6830 N 0 0 0 0 0 0 -0.3352 -2.3601 -0.4877 O 0 0 0 0 0 0 -0.9161 2.6474 -0.0272 C 0 0 0 0 0 0 1.9765 -1.3759 4.1454 O 0 0 0 0 0 0 -2.9367 1.5640 -1.7391 C 0 0 0 0 0 0 3.6201 -0.7304 -0.1762 N 0 0 0 0 0 0 -1.8770 3.4223 -0.5484 C 0 0 0 0 0 0 -2.7780 2.8865 -1.5932 C 0 0 0 0 0 0 -1.9798 1.3781 4.4376 C 0 0 0 0 0 0 -1.5446 2.7179 4.6836 O 0 0 0 0 0 0 0.0385 -0.0268 5.4076 H 0 0 0 0 0 0 -2.6160 -1.4691 -1.3843 H 0 0 0 0 0 0 -3.3110 3.5657 -2.2420 H 0 0 0 0 0 0 -1.9943 4.4397 -0.2055 H 0 0 0 0 0 0 -0.2556 3.0327 0.7354 H 0 0 0 0 0 0 -3.6295 1.1768 -2.4715 H 0 0 0 0 0 0 -2.6619 0.6989 0.0789 H 0 0 0 0 0 0 -0.3272 1.3709 -1.5046 H 0 0 0 0 0 0 4.2170 -0.8207 0.6334 H 0 0 0 0 0 0 3.8494 0.1200 -0.6704 H 0 0 0 0 0 0 -2.1515 0.8728 5.3857 H 0 0 0 0 0 0 -2.9040 1.3966 3.8639 H 0 0 0 0 0 0 -2.2115 3.2137 5.1840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 1 0 0 0 1 10 1 0 0 0 2 4 2 0 0 0 2 11 1 0 0 0 3 6 2 0 0 0 3 14 1 0 0 0 4 7 1 0 0 0 4 9 1 0 0 0 5 8 1 0 0 0 5 17 2 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 8 13 1 0 0 0 8 27 1 0 0 0 9 12 1 0 0 0 9 19 2 0 0 0 10 13 1 0 0 0 10 18 1 0 0 0 10 33 1 0 0 0 11 15 1 0 0 0 12 15 2 0 0 0 12 26 1 0 0 0 13 20 1 0 0 0 13 32 1 0 0 0 14 16 3 0 0 0 15 24 1 0 0 0 18 22 2 0 0 0 18 30 1 0 0 0 20 23 2 0 0 0 20 31 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 M END > SPH1-153-100 > (F2720-0053) LifeChemicals(IfLab) > (F2720-0053) F2720-0053 > (F2720-0053) 21 > (F2720-0053) 21SPH1-153-100 LifeChemicals(IfLab) > (F2720-0053) RO5: 1 RO3: 0 LeadLike: 1 > (F2720-0053) F2720-0053 > (F2720-0053) -9.380000000000003e-001 > (F2720-0053) STOCK > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.692763 $$$$ 26SPH1-271-279 CONCORD 4.0.7 3D 1.00000 ... 36 38 0 0 0 0 1 1.4876 0.1304 1.2131 C 0 0 0 0 0 0 2.5130 0.0108 2.0675 C 0 0 0 0 0 0 0.2411 -0.0861 1.9810 C 0 0 0 0 0 0 0.5876 -0.3195 3.2330 N 0 0 0 0 0 0 2.0339 -0.2644 3.3210 N 0 0 0 0 0 0 -1.1377 -0.0480 1.4446 C 0 0 0 0 0 0 3.9714 0.1568 1.7047 C 0 0 0 0 0 0 -1.7302 -1.2173 0.9531 C 0 0 0 0 0 0 -3.0345 -1.1813 0.4457 C 0 0 0 0 0 0 1.5769 0.4032 -0.1265 O 0 0 0 0 0 0 -1.8496 1.1573 1.4288 C 0 0 0 0 0 0 -3.7464 0.0241 0.4299 C 0 0 0 0 0 0 -3.1540 1.1934 0.9214 C 0 0 0 0 0 0 4.1241 1.1990 0.8928 F 0 0 0 0 0 0 4.3886 -0.9474 1.0920 F 0 0 0 0 0 0 4.6862 0.3476 2.8101 F 0 0 0 0 0 0 -1.0335 -2.3968 0.9686 O 0 0 0 0 0 0 -3.6142 -2.3255 -0.0352 O 0 0 0 0 0 0 0.4213 0.6954 -0.8017 C 0 0 0 0 0 0 -5.0227 0.0593 -0.0666 O 0 0 0 0 0 0 -0.0755 2.0043 -0.8052 C 0 0 0 0 0 0 -0.2628 -0.3148 -1.4883 C 0 0 0 0 0 0 -1.2564 2.3029 -1.4952 C 0 0 0 0 0 0 -1.4437 -0.0162 -2.1783 C 0 0 0 0 0 0 -1.9405 1.2927 -2.1819 C 0 0 0 0 0 0 2.5872 -0.4035 4.1545 H 0 0 0 0 0 0 -3.7030 2.1233 0.9092 H 0 0 0 0 0 0 -1.3925 2.0594 1.8079 H 0 0 0 0 0 0 -2.8515 1.5231 -2.7142 H 0 0 0 0 0 0 -1.9715 -0.7955 -2.7081 H 0 0 0 0 0 0 0.1205 -1.3245 -1.4856 H 0 0 0 0 0 0 0.4523 2.7835 -0.2756 H 0 0 0 0 0 0 -1.6397 3.3127 -1.4980 H 0 0 0 0 0 0 -1.5652 -3.1195 0.5996 H 0 0 0 0 0 0 -4.5144 -2.1523 -0.3526 H 0 0 0 0 0 0 -5.3912 0.9551 -0.0150 H 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 10 1 0 0 0 2 5 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 11 1 0 0 0 7 14 1 0 0 0 7 15 1 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 12 2 0 0 0 9 18 1 0 0 0 10 19 1 0 0 0 11 13 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 27 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 20 36 1 0 0 0 21 23 1 0 0 0 21 32 1 0 0 0 22 24 2 0 0 0 22 31 1 0 0 0 23 25 2 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 29 1 0 0 0 M END > SPH1-271-279 > (T3283550) TimTec > (T3283550) T3283550 > (T3283550) 26 > (T3283550) 26SPH1-271-279 TimTec > (T3283550) RO5: 1 RO3: 0 LeadLike: 1 > (T3283550) T3283550 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.692334 $$$$ 40SPH1-024-069 CONCORD 4.0.7 3D 1.00000 ... 27 28 0 0 0 0 1 -2.3991 0.0000 0.0727 C 0 0 0 0 0 0 -1.1864 0.0000 -0.6849 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3999 C 0 0 0 0 0 0 1.2124 0.0000 2.0999 C 0 0 0 0 0 0 2.4248 0.0000 1.3999 C 0 0 0 0 0 0 2.4248 0.0000 0.0000 C 0 0 0 0 0 0 1.2124 0.0000 -0.6999 C 0 0 0 0 0 0 1.2279 0.0000 -2.1788 C 0 0 0 0 0 0 0.1871 0.0000 -2.8343 O 0 0 0 0 0 0 2.5567 0.0000 -2.8306 C 0 0 0 0 0 0 3.6693 0.0000 -2.0838 C 0 0 0 0 0 0 3.6342 0.0000 -0.6912 O 0 0 0 0 0 0 4.9839 0.0000 -2.7636 C 0 0 0 0 0 0 6.0405 0.0000 -2.0864 O 0 0 0 0 0 0 3.6113 0.0000 2.0850 O 0 0 0 0 0 0 3.5614 0.0000 3.5141 C 0 0 0 0 0 0 5.0421 0.0000 -4.0172 O 0 5 0 0 0 0 2.6296 0.0000 -3.9081 H 0 0 0 0 0 0 1.2124 0.0000 3.1799 H 0 0 0 0 0 0 -0.9353 0.0000 1.9400 H 0 0 0 0 0 0 -3.2503 0.0000 -0.6049 H 0 0 0 0 0 0 -2.4349 -0.8883 0.6999 H 0 0 0 0 0 0 -2.4349 0.8883 0.6999 H 0 0 0 0 0 0 4.5739 0.0000 3.9123 H 0 0 0 0 0 0 3.0361 0.8883 3.8586 H 0 0 0 0 0 0 3.0361 -0.8883 3.8586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M CHG 1 18 -1 M END > SPH1-024-069 > (BTB10024) RyanScientific > (BTB10024) BTB10024 > (BTB10024) 40 > (BTB10024) 40SPH1-024-069 RyanScientific > (BTB10024) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.692283 $$$$ 35SPH1-068-242 CONCORD 4.0.7 3D 1.00000 ... 33 35 0 0 1 0 1 0.2341 0.2623 0.0407 C 0 0 0 0 0 0 0.0000 0.0000 1.5399 C 0 0 1 0 0 0 1.2865 0.3008 2.0888 O 0 0 0 0 0 0 2.2134 -0.0948 1.0744 C 0 0 0 0 0 0 1.6412 0.1924 -0.2043 O 0 0 0 0 0 0 -1.0980 0.8903 2.1199 C 0 0 1 0 0 0 -2.5086 0.3560 1.8094 C 0 0 1 0 0 0 -3.3227 0.5630 2.9667 O 0 0 0 0 0 0 -2.4493 1.1864 3.9120 C 0 0 0 0 0 0 -1.0980 0.8903 3.5499 O 0 0 0 0 0 0 -3.0998 1.1020 0.6141 C 0 0 1 0 0 0 -4.3656 0.3874 0.1432 C 0 0 1 0 0 0 -5.4973 0.4556 1.1854 C 0 0 0 0 0 0 -6.7291 0.6506 0.4859 O 0 0 0 0 0 0 -6.3546 0.6942 -0.8934 C 0 0 0 0 0 0 -4.9686 1.0353 -0.9799 O 0 0 0 0 0 0 -3.4235 2.4403 1.0002 O 0 0 0 0 0 0 2.4055 -1.1626 1.1551 H 0 0 0 0 0 0 3.1388 0.4655 1.1901 H 0 0 0 0 0 0 -0.1297 1.2551 -0.2155 H 0 0 0 0 0 0 -0.2739 -0.5026 -0.5427 H 0 0 0 0 0 0 -0.3061 -1.0253 1.7370 H 0 0 0 0 0 0 -0.9322 1.8831 1.7070 H 0 0 0 0 0 0 -2.6026 2.2634 3.8915 H 0 0 0 0 0 0 -2.6526 0.7946 4.9064 H 0 0 0 0 0 0 -2.4611 -0.7047 1.5725 H 0 0 0 0 0 0 -2.3731 1.1238 -0.1953 H 0 0 0 0 0 0 -4.0703 -0.6357 -0.0795 H 0 0 0 0 0 0 -6.5165 -0.2828 -1.3439 H 0 0 0 0 0 0 -6.9466 1.4495 -1.4061 H 0 0 0 0 0 0 -5.3230 1.2956 1.8544 H 0 0 0 0 0 0 -5.5380 -0.4813 1.7372 H 0 0 0 0 0 0 -3.8014 2.9350 0.2563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 6 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 4 19 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 17 33 1 0 0 0 M END > SPH1-068-242 > (NSC403961) NationalCancerInstitute > (NSC403961) NSC403961 > (NSC403961) 35 > (NSC403961) 35SPH1-068-242 NationalCancerInstitute > (NSC403961) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.692262 $$$$ 35SPH1-222-149 CONCORD 4.0.7 3D 1.00000 ... 33 34 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.3042 0.0000 2.0395 C 0 0 0 0 0 0 2.4102 0.0000 1.3190 N 0 0 0 0 0 0 2.3489 0.0000 -0.0796 C 0 0 0 0 0 0 3.4062 0.0000 -0.7465 O 0 0 0 0 0 0 1.1749 0.0000 -0.7045 N 0 0 0 0 0 0 1.1374 0.0000 -2.1740 C 0 0 2 0 0 0 1.8146 -1.2721 -2.7168 C 0 0 0 0 0 0 1.8695 -1.2652 -4.2558 C 0 0 1 0 0 0 2.3815 0.0840 -4.7928 C 0 0 2 0 0 0 1.6628 1.2580 -4.1022 C 0 0 1 0 0 0 1.7662 1.1813 -2.6780 O 0 0 0 0 0 0 2.2399 2.5842 -4.5953 C 0 0 0 0 0 0 2.0953 2.6683 -6.0155 O 0 0 0 0 0 0 2.1430 0.1502 -6.2012 O 0 0 0 0 0 0 2.7414 -2.3083 -4.6992 O 0 0 0 0 0 0 1.3625 0.0000 3.4082 N 0 0 0 0 0 0 -1.1584 0.0000 2.0332 F 0 0 0 0 0 0 -0.9397 0.0000 -0.5322 H 0 0 0 0 0 0 0.0819 0.0000 -2.4379 H 0 0 0 0 0 0 2.8245 -1.3423 -2.3181 H 0 0 0 0 0 0 1.2645 -2.1473 -2.3775 H 0 0 0 0 0 0 0.6158 1.2758 -4.3974 H 0 0 0 0 0 0 3.4508 0.1603 -4.6070 H 0 0 0 0 0 0 0.8726 -1.4514 -4.6497 H 0 0 0 0 0 0 2.2007 -0.4761 3.7095 H 0 0 0 0 0 0 0.5529 -0.4761 3.7797 H 0 0 0 0 0 0 3.2946 2.6401 -4.3342 H 0 0 0 0 0 0 1.7061 3.4085 -4.1269 H 0 0 0 0 0 0 2.9749 0.2481 -6.6904 H 0 0 0 0 0 0 2.2645 -2.9499 -5.2486 H 0 0 0 0 0 0 2.4552 3.5035 -6.3527 H 0 0 0 0 0 0 1 2 2 0 0 0 1 7 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 33 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > SPH1-222-149 > (NSC85308) NationalCancerInstitute > (NSC85308) NSC85308 > (NSC85308) 35 > (NSC85308) 35SPH1-222-149 NationalCancerInstitute > (NSC85308) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.692111 $$$$ 25SPH1-000-162 CONCORD 4.0.7 3D 1.00000 ... 40 40 0 0 1 0 1 0.0291 0.2331 0.4588 C 0 0 2 0 0 0 1.7517 1.7346 1.0533 C 0 0 1 0 0 0 1.3040 0.3762 1.0903 O 0 0 0 0 0 0 -1.0614 1.0466 1.1801 C 0 0 1 0 0 0 0.7931 2.6647 1.8198 C 0 0 0 0 0 0 -0.3664 -1.2420 0.4130 C 0 0 1 0 0 0 -0.6521 2.5257 1.3067 C 0 0 2 0 0 0 3.1414 1.8350 1.6353 C 0 0 0 0 0 0 -2.3333 0.9382 0.4512 N 0 0 0 0 0 0 -3.3963 0.4030 1.0445 C 0 0 0 0 0 0 -0.5096 -1.6860 -1.0420 C 0 0 2 0 0 0 4.0655 2.2295 0.9433 O 0 0 0 0 0 0 -3.3154 -0.0015 2.2033 O 0 0 0 0 0 0 1.8741 2.1711 -0.3028 O 0 0 0 0 0 0 0.6431 -2.0264 1.0535 O 0 0 0 0 0 0 3.3565 1.4960 2.8928 O 0 0 0 0 0 0 -1.5387 3.1821 2.2166 O 0 0 0 0 0 0 -1.5193 -0.9017 -1.6825 O 0 0 0 0 0 0 -1.0392 -3.5767 -2.4496 O 0 0 0 0 0 0 -0.9053 -3.1611 -1.0879 C 0 0 0 0 0 0 -4.7029 0.2916 0.2956 C 0 0 0 0 0 0 0.8252 2.4242 2.8804 H 0 0 0 0 0 0 1.1197 3.6962 1.7051 H 0 0 0 0 0 0 -1.2468 0.6267 2.1666 H 0 0 0 0 0 0 0.0945 0.5422 -0.5822 H 0 0 0 0 0 0 -0.7328 3.0033 0.3324 H 0 0 0 0 0 0 -1.3143 -1.3795 0.9291 H 0 0 0 0 0 0 -2.3998 1.2703 -0.5004 H 0 0 0 0 0 0 -2.0163 3.9032 1.7775 H 0 0 0 0 0 0 2.7901 2.4160 -0.5079 H 0 0 0 0 0 0 4.2989 1.6266 3.0814 H 0 0 0 0 0 0 0.4383 -1.5485 -1.5581 H 0 0 0 0 0 0 0.4138 -2.9688 1.0371 H 0 0 0 0 0 0 -0.1371 -3.7580 -0.6005 H 0 0 0 0 0 0 -1.8531 -3.2987 -0.5717 H 0 0 0 0 0 0 -1.6287 -1.1656 -2.6094 H 0 0 0 0 0 0 -5.4511 -0.1682 0.9379 H 0 0 0 0 0 0 -5.0380 1.2839 0.0015 H 0 0 0 0 0 0 -4.5609 -0.3211 -0.5921 H 0 0 0 0 0 0 -1.2905 -4.5119 -2.5045 H 0 0 0 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 6 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 8 1 0 0 0 2 14 1 0 0 0 4 7 1 0 0 0 4 9 1 0 0 0 4 24 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 5 23 1 0 0 0 6 11 1 0 0 0 6 15 1 0 0 0 6 27 1 0 0 0 7 17 1 0 0 0 7 26 1 0 0 0 8 12 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 13 2 0 0 0 10 21 1 0 0 0 11 18 1 0 0 0 11 20 1 0 0 0 11 32 1 0 0 0 14 30 1 0 0 0 15 33 1 0 0 0 16 31 1 0 0 0 17 29 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > SPH1-000-162 > (01398) Sigma_Aldrich_Family > (01398) 01398 > (01398) 25 > (01398) 25SPH1-000-162 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) 25SPH1-000-163 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) 26SPH1-092-912 TimTec > (01398) RO5: 0 RO3: 0 LeadLike: 0 > (C) 2000 ALDRICH CHEMICAL CO., INC. > 01398 > > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.691933 $$$$ 26SPH1-092-911 CONCORD 4.0.7 3D 1.00000 ... 39 39 0 0 1 0 1 -0.0034 -0.0915 0.6487 C 0 0 1 0 0 0 -0.5082 -0.9906 -0.4950 C 0 0 1 0 0 0 0.4390 -2.1859 -0.7086 C 0 0 2 0 0 0 1.4990 0.2182 0.5132 C 0 0 2 0 0 0 1.7886 -1.7612 -0.9167 O 0 0 0 0 0 0 -0.7378 1.1353 0.6398 O 0 0 0 0 0 0 2.2976 -1.0665 0.2248 C 0 0 1 0 0 0 -1.8642 -1.4721 -0.1942 N 0 0 0 0 0 0 -2.7804 2.3156 1.0868 C 0 0 0 0 0 0 -1.8241 1.2484 1.5630 C 0 0 2 0 0 0 -2.8743 -1.1620 -1.0018 C 0 0 0 0 0 0 -2.3924 3.4637 0.9462 O 0 0 0 0 0 0 -2.6739 -0.4725 -2.0005 O 0 0 0 0 0 0 1.9703 0.8011 1.7310 O 0 0 0 0 0 0 0.0018 -2.9335 -1.8465 O 0 0 0 0 0 0 -4.0361 2.0063 0.8226 O 0 0 0 0 0 0 3.7721 -0.7265 0.0125 C 0 0 0 0 0 0 4.2814 -0.0675 1.1750 O 0 0 0 0 0 0 -4.2671 -1.6566 -0.6928 C 0 0 0 0 0 0 -1.2846 1.6264 2.9396 C 0 0 0 0 0 0 -0.5908 -0.4130 -1.4132 H 0 0 0 0 0 0 2.2775 -1.7189 1.0952 H 0 0 0 0 0 0 -0.1807 -0.5898 1.5994 H 0 0 0 0 0 0 1.6468 0.9220 -0.3031 H 0 0 0 0 0 0 0.3992 -2.8336 0.1646 H 0 0 0 0 0 0 -2.0286 -2.0383 0.6258 H 0 0 0 0 0 0 2.3199 1.6927 1.5771 H 0 0 0 0 0 0 3.8725 -0.0705 -0.8496 H 0 0 0 0 0 0 4.3341 -1.6418 -0.1607 H 0 0 0 0 0 0 -0.2319 -3.8414 -1.5970 H 0 0 0 0 0 0 5.2180 0.1589 1.0639 H 0 0 0 0 0 0 -2.3462 0.2961 1.6271 H 0 0 0 0 0 0 -0.5956 0.8575 3.2825 H 0 0 0 0 0 0 -2.1111 1.7125 3.6417 H 0 0 0 0 0 0 -0.7624 2.5788 2.8754 H 0 0 0 0 0 0 -4.9550 -1.3053 -1.4591 H 0 0 0 0 0 0 -4.2700 -2.7443 -0.6742 H 0 0 0 0 0 0 -4.5801 -1.2763 0.2773 H 0 0 0 0 0 0 -4.4892 2.8137 0.5332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 6 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 21 1 0 0 0 3 5 1 0 0 0 3 15 1 0 0 0 3 25 1 0 0 0 4 7 1 0 0 0 4 14 1 0 0 0 4 24 1 0 0 0 5 7 1 0 0 0 6 10 1 0 0 0 7 17 1 0 0 0 7 22 1 0 0 0 8 11 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 9 16 1 0 0 0 10 20 1 0 0 0 10 32 1 0 0 0 11 13 2 0 0 0 11 19 1 0 0 0 14 27 1 0 0 0 15 30 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 31 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > SPH1-092-911 > (T4074040) TimTec > (T4074040) T4074040 > (T4074040) 26 > (T4074040) 26SPH1-092-911 TimTec > (T4074040) RO5: 1 RO3: 0 LeadLike: 1 > (T4074040) T4074040 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.69166 $$$$ 35SPH1-131-344 CONCORD 4.0.7 3D 1.00000 ... 40 41 0 0 1 0 1 -2.6904 -2.5537 -0.1373 C 0 0 0 0 0 0 -1.9237 -1.4296 0.3026 O 0 0 0 0 0 0 -0.7745 -1.2102 -0.5197 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 1.5399 C 0 0 1 0 0 0 1.4006 0.5697 1.8316 C 0 0 2 0 0 0 2.1788 0.0659 0.6018 C 0 0 1 0 0 0 1.3232 0.0000 -0.5420 O 0 0 0 0 0 0 3.3612 0.9909 0.3170 C 0 0 0 0 0 0 4.5806 0.2509 0.4189 O 0 0 0 0 0 0 1.9598 0.0676 3.0949 N 0 0 0 0 0 0 2.0864 -1.2818 3.2943 C 0 0 0 0 0 0 2.5912 -1.7788 4.4317 C 0 0 0 0 0 0 3.0132 -0.8219 5.4790 C 0 0 0 0 0 0 2.8744 0.4701 5.2474 N 0 0 0 0 0 0 2.3394 0.9265 4.0369 C 0 0 0 0 0 0 2.2170 2.1547 3.8391 O 0 0 0 0 0 0 3.5368 -1.2678 6.6638 N 0 0 0 0 0 0 -1.0294 0.8421 2.0652 O 0 0 0 0 0 0 -1.1911 -0.9673 -1.8659 O 0 0 0 0 0 0 -0.1056 -1.0760 -2.7904 C 0 0 0 0 0 0 1.4006 1.6551 1.9078 H 0 0 0 0 0 0 -0.5515 0.8617 -0.3700 H 0 0 0 0 0 0 2.6025 -0.9150 0.8063 H 0 0 0 0 0 0 -0.1135 -1.0055 1.9396 H 0 0 0 0 0 0 -0.1348 -2.0897 -0.4912 H 0 0 0 0 0 0 -1.6111 0.3479 2.6638 H 0 0 0 0 0 0 3.2680 1.4000 -0.6867 H 0 0 0 0 0 0 3.3685 1.8034 1.0406 H 0 0 0 0 0 0 1.7719 -1.9613 2.5160 H 0 0 0 0 0 0 2.6871 -2.8443 4.5796 H 0 0 0 0 0 0 5.3472 0.8181 0.2418 H 0 0 0 0 0 0 -3.5517 -2.6829 0.5149 H 0 0 0 0 0 0 -3.0297 -2.3846 -1.1570 H 0 0 0 0 0 0 -2.0731 -3.4491 -0.1042 H 0 0 0 0 0 0 -0.4963 -1.1191 -3.8050 H 0 0 0 0 0 0 0.5452 -0.2102 -2.6889 H 0 0 0 0 0 0 0.4599 -1.9815 -2.5808 H 0 0 0 0 0 0 4.1889 -0.5848 7.0219 H 0 0 0 0 0 0 4.0163 -2.1436 6.5115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 24 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > SPH1-131-344 > (NSC696246) NationalCancerInstitute > (NSC696246) NSC696246 > (NSC696246) 35 > (NSC696246) 35SPH1-131-344 NationalCancerInstitute > (NSC696246) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.691581 $$$$ 25SPH1-100-451 CONCORD 4.0.7 3D 1.00000 ... 37 39 0 0 1 0 1 0.8918 -1.3181 -0.0998 O 0 0 0 0 0 0 -0.1190 -1.7241 1.0308 P 0 0 0 0 0 0 1.4548 -0.0230 0.1247 C 0 0 2 0 0 0 -1.2173 -0.7483 1.0795 O 0 0 0 0 0 0 -0.6995 -3.1507 0.7264 O 0 0 0 0 0 0 0.6237 -1.7456 2.4138 O 0 0 0 0 0 0 1.2161 0.9122 -1.0752 C 0 0 2 0 0 0 2.9935 -0.0747 0.1597 C 0 0 2 0 0 0 2.3308 1.8076 -1.0799 O 0 0 0 0 0 0 -0.0294 1.6677 -0.8784 N 0 0 0 0 0 0 3.4385 0.1359 1.5022 O 0 0 0 0 0 0 3.5069 1.0744 -0.7276 C 0 0 1 0 0 0 -1.1458 1.6816 -1.7477 C 0 0 0 0 0 0 -0.3211 2.4869 0.1802 C 0 0 0 0 0 0 4.5188 1.9497 0.0104 C 0 0 0 0 0 0 -2.0890 2.5324 -1.1592 C 0 0 0 0 0 0 -1.4318 1.0867 -2.9137 N 0 0 0 0 0 0 -1.5266 3.0040 0.0331 N 0 0 0 0 0 0 5.6556 1.1617 0.3731 O 0 0 0 0 0 0 -3.3052 2.7258 -1.8253 C 0 0 0 0 0 0 -2.6049 1.2910 -3.5281 C 0 0 0 0 0 0 -4.2836 3.5680 -1.2785 N 0 0 0 0 0 0 -3.5272 2.0999 -2.9890 N 0 0 0 0 0 0 1.2031 0.3341 -1.9968 H 0 0 0 0 0 0 4.0275 0.7018 -1.6073 H 0 0 0 0 0 0 1.0487 0.3951 1.0433 H 0 0 0 0 0 0 3.3275 -1.0227 -0.2567 H 0 0 0 0 0 0 0.3385 2.6812 1.0131 H 0 0 0 0 0 0 -2.8093 0.7986 -4.4675 H 0 0 0 0 0 0 3.9690 -0.6138 1.8143 H 0 0 0 0 0 0 4.0589 2.3576 0.9081 H 0 0 0 0 0 0 4.8343 2.7646 -0.6378 H 0 0 0 0 0 0 6.3136 1.6968 0.8439 H 0 0 0 0 0 0 -1.3197 -3.3797 1.4362 H 0 0 0 0 0 0 -0.0188 -1.9982 3.0952 H 0 0 0 0 0 0 -5.1597 3.7048 -1.7621 H 0 0 0 0 0 0 -4.1125 4.0379 -0.4010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 3 26 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 7 24 1 0 0 0 8 11 1 0 0 0 8 12 1 0 0 0 8 27 1 0 0 0 9 12 1 0 0 0 10 13 1 0 0 0 10 14 1 0 0 0 11 30 1 0 0 0 12 15 1 0 0 0 12 25 1 0 0 0 13 16 2 0 0 0 13 17 1 0 0 0 14 18 2 0 0 0 14 28 1 0 0 0 15 19 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 17 21 2 0 0 0 19 33 1 0 0 0 20 22 1 0 0 0 20 23 2 0 0 0 21 23 1 0 0 0 21 29 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > SPH1-100-451 > (A3013) Sigma_Aldrich_Family > (A3013) A3013 > (A3013) 25 > (A3013) 25SPH1-100-451 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (A3013) RO5: 0 RO3: 0 LeadLike: 0 > (C) 2000 SIGMA-ALDRICH CO. > SIGMA > A3013 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.691513 $$$$ 35SPH1-209-525 CONCORD 4.0.7 3D 1.00000 ... 34 35 0 0 1 0 1 0.1568 -0.2677 0.0316 C 0 0 0 0 0 0 0.0000 0.0000 1.5399 C 0 0 2 0 0 0 1.2052 -0.5630 2.0644 O 0 0 0 0 0 0 2.2480 -0.5010 1.0878 C 0 0 2 0 0 0 1.5749 -0.1917 -0.1353 O 0 0 0 0 0 0 3.0137 -1.8199 0.9938 C 0 0 0 0 0 0 3.8559 -2.2017 2.6992 Br 0 0 0 0 0 0 -1.2487 -0.6633 2.1190 C 0 0 2 0 0 0 -2.4861 0.1327 1.7066 C 0 0 2 0 0 0 -3.5287 0.0674 2.8216 C 0 0 2 0 0 0 -4.7769 0.9116 2.5037 C 0 0 0 0 0 0 -5.2393 1.2583 3.8116 O 0 0 0 0 0 0 -4.1625 1.2423 4.7522 C 0 0 2 0 0 0 -3.0663 0.6725 4.0320 O 0 0 0 0 0 0 -4.5093 0.4232 5.9946 C 0 0 0 0 0 0 -2.9890 0.4010 7.1997 Br 0 0 0 0 0 0 -3.0337 -0.4242 0.5087 O 0 0 0 0 0 0 -1.1547 -0.6931 3.5456 O 0 0 0 0 0 0 -0.2281 -1.2471 -0.2446 H 0 0 0 0 0 0 -0.3585 0.4820 -0.5651 H 0 0 0 0 0 0 -0.0906 1.0610 1.7631 H 0 0 0 0 0 0 2.9912 0.2526 1.3399 H 0 0 0 0 0 0 -1.3284 -1.6799 1.7395 H 0 0 0 0 0 0 2.3237 -2.6227 0.7423 H 0 0 0 0 0 0 3.7765 -1.7422 0.2220 H 0 0 0 0 0 0 -2.2080 1.1697 1.5304 H 0 0 0 0 0 0 -1.9379 -1.1107 3.9369 H 0 0 0 0 0 0 -3.7660 -0.9863 2.9518 H 0 0 0 0 0 0 -4.5263 1.7944 1.9192 H 0 0 0 0 0 0 -5.5202 0.3382 1.9537 H 0 0 0 0 0 0 -3.9299 2.2413 5.1148 H 0 0 0 0 0 0 -2.4257 -0.3080 -0.2381 H 0 0 0 0 0 0 -4.7541 -0.5954 5.7008 H 0 0 0 0 0 0 -5.3639 0.8710 6.4973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 31 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 17 32 1 0 0 0 18 27 1 0 0 0 M END > SPH1-209-525 > (NSC179647) NationalCancerInstitute > (NSC179647) NSC179647 > (NSC179647) 35 > (NSC179647) 35SPH1-209-525 NationalCancerInstitute > (NSC179647) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.691111 $$$$ 8SPH1-161-915 CONCORD 4.0.7 3D 1.00000 ... 45 48 0 0 1 0 1 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 1.3700 C 0 0 0 0 0 0 -1.1852 0.0000 -0.8695 C 0 0 1 0 0 0 1.3497 0.0000 -0.4247 C 0 0 0 0 0 0 1.2403 0.0000 1.8215 N 0 0 0 0 0 0 2.1281 0.0000 0.7389 C 0 0 0 0 0 0 -1.1494 1.2249 -1.8021 C 0 0 1 0 0 0 -1.1520 -1.1374 -1.7355 O 0 0 0 0 0 0 -1.7211 0.6787 -3.1237 C 0 0 1 0 0 0 -1.1222 0.0000 2.1557 N 0 0 0 0 0 0 -2.0025 -0.8078 -2.8368 C 0 0 1 0 0 0 1.9530 0.0000 -1.6212 N 0 0 0 0 0 0 3.5209 0.0000 0.5975 C 0 0 0 0 0 0 4.0599 0.0000 -0.6292 N 0 0 0 0 0 0 3.2889 0.0000 -1.7252 C 0 0 0 0 0 0 -1.9601 2.2858 -1.2900 O 0 0 0 0 0 0 -3.9899 -0.0062 2.3212 O 0 0 0 0 0 0 4.3458 0.0000 1.7312 N 0 0 0 0 0 0 -2.9239 1.3649 -3.4802 O 0 0 0 0 0 0 -1.7098 -1.6817 -4.0555 C 0 0 0 0 0 0 -1.9059 1.2150 1.8907 C 0 0 0 0 0 0 -1.9059 -1.2150 1.8907 C 0 0 0 0 0 0 -2.5598 -1.2914 -5.1372 O 0 0 0 0 0 0 -3.2524 -1.1903 2.6361 C 0 0 0 0 0 0 -3.2537 1.1788 2.6349 C 0 0 0 0 0 0 3.7490 0.0000 -2.7023 H 0 0 0 0 0 0 -2.1091 0.0000 -0.2949 H 0 0 0 0 0 0 -3.0504 -0.9790 -2.5993 H 0 0 0 0 0 0 -1.0007 0.7876 -3.9317 H 0 0 0 0 0 0 -0.1319 1.5864 -1.9352 H 0 0 0 0 0 0 -3.0758 1.2221 3.7073 H 0 0 0 0 0 0 -3.8409 2.0533 2.3622 H 0 0 0 0 0 0 -2.0844 1.3043 0.8212 H 0 0 0 0 0 0 -1.3393 2.0876 2.2089 H 0 0 0 0 0 0 -2.0858 -1.3046 0.8214 H 0 0 0 0 0 0 -1.3374 -2.0886 2.2029 H 0 0 0 0 0 0 -3.0741 -1.2326 3.7086 H 0 0 0 0 0 0 -3.8370 -2.0647 2.3581 H 0 0 0 0 0 0 5.3502 0.0000 1.6249 H 0 0 0 0 0 0 3.9356 0.0000 2.6542 H 0 0 0 0 0 0 -1.4387 3.0950 -1.1703 H 0 0 0 0 0 0 -0.6694 -1.5580 -4.3491 H 0 0 0 0 0 0 -1.8949 -2.7246 -3.8069 H 0 0 0 0 0 0 -2.8432 1.7763 -4.3550 H 0 0 0 0 0 0 -2.3921 -1.8333 -5.9241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 10 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 3 27 1 0 0 0 4 6 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 6 13 1 0 0 0 7 9 1 0 0 0 7 16 1 0 0 0 7 30 1 0 0 0 8 11 1 0 0 0 9 11 1 0 0 0 9 19 1 0 0 0 9 29 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 20 1 0 0 0 11 28 1 0 0 0 12 15 2 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 26 1 0 0 0 16 41 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 44 1 0 0 0 20 23 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 25 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 24 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 45 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 31 1 0 0 0 25 32 1 0 0 0 M END > SPH1-161-915 > (STOCK1N-46336) InterBioScreen > (STOCK1N-46336) STOCK1N-46336 > (STOCK1N-46336) 8 > (STOCK1N-46336) 8SPH1-161-915 InterBioScreen 26SPH1-673-906 TimTec > (STOCK1N-46336) RO5: 0 RO3: 0 LeadLike: 0 > (STOCK1N-46336) STOCK1N-46336 > (STOCK1N-46336) DNC > (STOCK1N-46336) InterBioScreen > (STOCK1N-46336) 4 > (STOCK1N-46336) 11 > (STOCK1N-46336) 3 > (STOCK1N-46336) -1.959000000000000e+000 > (STOCK1N-46336) 4 > (STOCK1N-46336) 1.520100000000000e+002 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.690411 $$$$ 26SPH1-722-165 CONCORD 4.0.7 3D 1.00000 ... 32 33 0 0 1 0 1 3.5353 -0.3675 0.7279 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 -1.7041 1.0992 -1.3031 C 0 0 0 0 0 0 2.0980 -0.8458 0.5275 C 0 0 1 0 0 0 -0.1526 2.4368 -0.1167 C 0 0 0 0 0 0 0.0000 0.0000 1.5399 C 0 0 2 0 0 0 1.2901 -0.7866 1.8372 C 0 0 2 0 0 0 -0.7033 3.5835 -0.5378 C 0 0 0 0 0 0 -1.9011 3.5022 -1.4538 C 0 0 1 0 0 0 1.3800 0.0000 -0.3746 O 0 0 0 0 0 0 -2.3543 2.1474 -1.8004 N 0 0 0 0 0 0 -2.0986 -0.0478 -1.6048 O 0 0 0 0 0 0 -0.0050 5.2453 -0.0039 Br 0 0 0 0 0 0 -1.1521 -0.6652 2.0643 O 0 0 0 0 0 0 -3.0183 4.2449 -0.8529 N 0 0 0 0 0 0 2.0497 -0.0842 2.8244 O 0 0 0 0 0 0 -0.6519 1.2195 -0.4985 N 0 0 0 0 0 0 4.1957 -1.2219 1.6654 O 0 0 0 0 0 0 -0.4825 -0.9026 -0.3690 H 0 0 0 0 0 0 2.1770 -1.8628 0.1490 H 0 0 0 0 0 0 0.0483 1.0110 1.9389 H 0 0 0 0 0 0 1.0285 -1.7982 2.1403 H 0 0 0 0 0 0 -3.1496 2.0143 -2.4085 H 0 0 0 0 0 0 0.7047 2.4730 0.5389 H 0 0 0 0 0 0 -1.6885 4.0519 -2.3683 H 0 0 0 0 0 0 -1.6477 -0.0833 2.6615 H 0 0 0 0 0 0 3.5287 0.6517 1.1083 H 0 0 0 0 0 0 4.0630 -0.3962 -0.2231 H 0 0 0 0 0 0 2.2027 -0.6392 3.6051 H 0 0 0 0 0 0 5.1118 -0.9377 1.8093 H 0 0 0 0 0 0 -3.8024 4.2468 -1.4895 H 0 0 0 0 0 0 -2.7308 5.1957 -0.6700 H 0 0 0 0 0 0 1 4 1 0 0 0 1 18 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 10 1 0 0 0 2 17 1 0 0 0 2 19 1 0 0 0 3 11 1 0 0 0 3 12 2 0 0 0 3 17 1 0 0 0 4 7 1 0 0 0 4 10 1 0 0 0 4 20 1 0 0 0 5 8 2 0 0 0 5 17 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 21 1 0 0 0 7 16 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 11 1 0 0 0 9 15 1 0 0 0 9 25 1 0 0 0 11 23 1 0 0 0 14 26 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 29 1 0 0 0 18 30 1 0 0 0 M END > SPH1-722-165 > (ST4076966) TimTec > (ST4076966) ST4076966 > (ST4076966) 26 > (ST4076966) 26SPH1-722-165 TimTec > (ST4076966) RO5: 1 RO3: 0 LeadLike: 1 > (ST4076966) ST4076966 > (ST4076966) TimTec > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.690012 $$$$ 25SPH1-000-160 CONCORD 4.0.7 3D 1.00000 ... 39 39 0 0 1 0 1 0.0599 0.5643 -0.5479 C 0 0 2 0 0 0 -0.1134 1.3787 -1.8433 C 0 0 2 0 0 0 1.0625 2.3541 -2.0365 C 0 0 2 0 0 0 1.4812 -0.0147 -0.4212 C 0 0 1 0 0 0 2.3226 1.6796 -1.9921 O 0 0 0 0 0 0 -0.8861 -0.5079 -0.5380 O 0 0 0 0 0 0 2.5390 1.0638 -0.7198 C 0 0 2 0 0 0 -1.3810 2.1219 -1.8037 N 0 0 0 0 0 0 -1.6974 -2.4211 0.6648 C 0 0 0 0 0 0 -1.3486 -0.9538 0.7396 C 0 0 2 0 0 0 -2.3184 1.8872 -2.7173 C 0 0 0 0 0 0 -2.5576 -2.8048 -0.1105 O 0 0 0 0 0 0 -2.1247 1.0482 -3.5957 O 0 0 0 0 0 0 1.6721 -0.5048 0.9086 O 0 0 0 0 0 0 1.0242 3.3452 -1.0064 O 0 0 0 0 0 0 -1.0713 -3.2885 1.4381 O 0 0 0 0 0 0 3.9373 0.4498 -0.6696 C 0 0 0 0 0 0 4.9134 1.4670 -0.9090 O 0 0 0 0 0 0 -3.6205 2.6507 -2.6765 C 0 0 0 0 0 0 -2.5869 -0.1563 1.1390 C 0 0 0 0 0 0 -0.1843 0.7083 -2.6973 H 0 0 0 0 0 0 2.5303 1.8186 0.0636 H 0 0 0 0 0 0 -0.1414 1.2064 0.3069 H 0 0 0 0 0 0 1.5974 -0.8346 -1.1268 H 0 0 0 0 0 0 0.9583 2.8529 -2.9979 H 0 0 0 0 0 0 -1.5400 2.8109 -1.0824 H 0 0 0 0 0 0 1.8635 -1.4557 0.9044 H 0 0 0 0 0 0 4.0224 -0.3213 -1.4324 H 0 0 0 0 0 0 4.1050 0.0099 0.3113 H 0 0 0 0 0 0 0.9154 4.2329 -1.3820 H 0 0 0 0 0 0 5.8111 1.1006 -0.8820 H 0 0 0 0 0 0 -0.5664 -0.8043 1.4810 H 0 0 0 0 0 0 -2.3356 0.9008 1.1928 H 0 0 0 0 0 0 -2.9388 -0.4957 2.1109 H 0 0 0 0 0 0 -3.3691 -0.3059 0.3977 H 0 0 0 0 0 0 -4.2574 2.3255 -3.4964 H 0 0 0 0 0 0 -4.1226 2.4610 -1.7301 H 0 0 0 0 0 0 -3.4198 3.7155 -2.7736 H 0 0 0 0 0 0 -1.4278 -4.1705 1.2489 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 6 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 21 1 0 0 0 3 5 1 0 0 0 3 15 1 0 0 0 3 25 1 0 0 0 4 7 1 0 0 0 4 14 1 0 0 0 4 24 1 0 0 0 5 7 1 0 0 0 6 10 1 0 0 0 7 17 1 0 0 0 7 22 1 0 0 0 8 11 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 9 16 1 0 0 0 10 20 1 0 0 0 10 32 1 0 0 0 11 13 2 0 0 0 11 19 1 0 0 0 14 27 1 0 0 0 15 30 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 31 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > SPH1-000-160 > (01355) Sigma_Aldrich_Family > (01355) 01355 > (01355) 25 > (01355) 25SPH1-000-160 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (01355) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2000 ALDRICH CHEMICAL CO., INC. > 01355 > > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.689927 $$$$ 24SPH1-007-718 CONCORD 4.0.7 3D 1.00000 ... 28 29 0 0 0 0 1 -0.2108 0.2228 0.2120 C 0 0 0 0 0 0 1.0523 0.6599 0.6281 C 0 0 0 0 0 0 -1.3628 0.7901 0.7520 O 0 0 0 0 0 0 -1.2894 1.7977 1.7110 C 0 0 0 0 0 0 1.1519 1.7288 1.6454 C 0 0 0 0 0 0 -0.1222 2.2744 2.1646 C 0 0 0 0 0 0 -2.5472 2.3627 2.2487 C 0 0 0 0 0 0 2.2066 0.0862 0.0820 C 0 0 0 0 0 0 -0.3196 -0.7882 -0.7502 C 0 0 0 0 0 0 2.2405 2.1435 2.0401 O 0 0 0 0 0 0 -2.5088 3.2460 3.0894 O 0 0 0 0 0 0 2.0978 -0.9248 -0.8802 C 0 0 0 0 0 0 0.8346 -1.3620 -1.2963 C 0 0 0 0 0 0 -3.7105 1.9110 1.8188 O 0 0 0 0 0 0 3.4427 0.5140 0.4892 O 0 0 0 0 0 0 -1.5558 -1.2161 -1.1574 O 0 0 0 0 0 0 -1.6172 -2.2510 -2.1424 C 0 0 0 0 0 0 4.5929 -0.1015 -0.0966 C 0 0 0 0 0 0 0.7507 -2.1420 -2.0386 H 0 0 0 0 0 0 2.9883 -1.3675 -1.3015 H 0 0 0 0 0 0 -0.1111 3.0566 2.9091 H 0 0 0 0 0 0 5.4941 0.3400 0.3236 H 0 0 0 0 0 0 4.5798 -1.1689 0.1138 H 0 0 0 0 0 0 4.5798 0.0560 -1.1731 H 0 0 0 0 0 0 -2.6577 -2.4815 -2.3618 H 0 0 0 0 0 0 -1.1204 -1.9170 -3.0508 H 0 0 0 0 0 0 -1.1204 -3.1418 -1.7639 H 0 0 0 0 0 0 -4.4106 2.3973 2.2816 H 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 9 1 0 0 0 2 5 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 10 2 0 0 0 6 21 1 0 0 0 7 11 2 0 0 0 7 14 1 0 0 0 8 12 2 0 0 0 8 15 1 0 0 0 9 13 2 0 0 0 9 16 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 19 1 0 0 0 14 28 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 22 1 0 0 0 18 23 1 0 0 0 18 24 1 0 0 0 M END > SPH1-007-718 > (BTB 10024) MayBridge > (BTB 10024) BTB 10024 > (BTB 10024) 24 > (BTB 10024) 24SPH1-007-718 MayBridge > (BTB 10024) RO5: 1 RO3: 0 LeadLike: 1 > (BTB 10024) BTB 10024 > (BTB 10024) HTS Compound > (BTB 10024) HTS prices are dependant on quantity and sample size.A representative example i > (BTB 10024) 5,8-dimethoxy-4-oxo-4H-chromene-2-carboxylic acid > STRUCTURE # 7725 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.689733 $$$$ 26SPH1-677-862 CONCORD 4.0.7 3D 1.00000 ... 25 26 0 0 0 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.3105 0.0000 -0.4722 O 0 0 0 0 0 0 2.1827 0.0000 0.6138 C 0 0 0 0 0 0 1.4122 0.0000 1.7827 C 0 0 0 0 0 0 2.0392 0.0000 3.0344 C 0 0 0 0 0 0 3.4367 0.0000 3.1173 C 0 0 0 0 0 0 4.2073 0.0000 1.9484 C 0 0 0 0 0 0 3.5803 0.0000 0.6967 C 0 0 0 0 0 0 -1.2109 0.0000 -0.8508 C 0 0 0 0 0 0 -1.0938 0.0000 -2.1656 O 0 0 0 0 0 0 4.3343 0.0000 -0.4471 O 0 0 0 0 0 0 5.7579 0.0000 -0.3127 C 0 0 0 0 0 0 6.3996 0.0000 -1.6972 C 0 0 0 0 0 0 -2.3175 0.0000 -0.3369 O 0 0 0 0 0 0 -0.8704 0.0000 1.9793 H 0 0 0 0 0 0 3.9204 0.0000 4.0829 H 0 0 0 0 0 0 5.2854 0.0000 2.0123 H 0 0 0 0 0 0 1.4448 0.0000 3.9361 H 0 0 0 0 0 0 -1.9861 0.0000 -2.5460 H 0 0 0 0 0 0 6.0708 0.8883 0.2319 H 0 0 0 0 0 0 6.0708 -0.8883 0.2319 H 0 0 0 0 0 0 7.4828 0.0000 -1.5950 H 0 0 0 0 0 0 6.0867 -0.8883 -2.2419 H 0 0 0 0 0 0 6.0867 0.8883 -2.2419 H 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 10 1 0 0 0 2 5 1 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 15 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 M END > SPH1-677-862 > (ST057598) TimTec > (ST057598) ST057598 > (ST057598) 26 > (ST057598) 26SPH1-677-862 TimTec > (ST057598) RO5: 1 RO3: 1 LeadLike: 1 > (ST057598) ST057598 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.689445 $$$$ 9SPH1-142-010 CONCORD 4.0.7 3D 1.00000 ... 39 40 0 0 0 0 1 -0.7326 -0.6325 -0.2604 C 0 0 0 0 0 0 0.6758 -0.4178 -0.6613 C 0 0 0 0 0 0 1.7225 0.3631 -0.1570 C 0 0 0 0 0 0 -1.2678 -1.5032 -1.1270 C 0 0 0 0 0 0 0.8808 -1.2172 -1.7921 C 0 0 0 0 0 0 2.9744 0.3446 -0.7835 C 0 0 0 0 0 0 -0.3136 -1.8778 -2.0701 O 0 0 0 0 0 0 3.1795 -0.4548 -1.9143 C 0 0 0 0 0 0 -1.4229 -0.0014 0.8866 C 0 0 0 0 0 0 2.1328 -1.2357 -2.4186 C 0 0 0 0 0 0 1.5218 1.1453 0.9496 O 0 0 0 0 0 0 3.9988 1.1088 -0.2899 O 0 0 0 0 0 0 1.4605 2.4829 0.7776 C 0 0 0 0 0 0 4.9387 0.4989 0.4631 C 0 0 0 0 0 0 -0.9265 -0.0322 1.9730 O 0 0 0 0 0 0 1.6148 3.2283 1.7311 O 0 0 0 0 0 0 5.9909 0.1451 -0.0433 O 0 0 0 0 0 0 4.8785 -0.4798 -2.7645 Br 0 0 0 0 0 0 -2.6133 0.6088 0.7054 O 0 0 0 0 0 0 -2.6919 -2.0033 -1.0872 C 0 0 0 0 0 0 4.6879 0.2545 1.9318 C 0 0 0 0 0 0 1.2008 3.0566 -0.5948 C 0 0 0 0 0 0 -3.2425 1.2044 1.8430 C 0 0 0 0 0 0 -4.5666 1.8343 1.4203 C 0 0 0 0 0 0 2.2909 -1.8524 -3.2910 H 0 0 0 0 0 0 -3.3241 -1.3456 -1.6800 H 0 0 0 0 0 0 -3.0440 -2.0135 -0.0578 H 0 0 0 0 0 0 -2.7340 -3.0110 -1.4949 H 0 0 0 0 0 0 -3.4279 0.4412 2.5958 H 0 0 0 0 0 0 -2.5917 1.9717 2.2571 H 0 0 0 0 0 0 5.5506 -0.2435 2.3692 H 0 0 0 0 0 0 4.5243 1.2051 2.4349 H 0 0 0 0 0 0 3.8079 -0.3744 2.0497 H 0 0 0 0 0 0 1.1864 4.1430 -0.5371 H 0 0 0 0 0 0 1.9885 2.7400 -1.2752 H 0 0 0 0 0 0 0.2403 2.7002 -0.9611 H 0 0 0 0 0 0 -5.0453 2.2875 2.2859 H 0 0 0 0 0 0 -4.3811 2.5976 0.6675 H 0 0 0 0 0 0 -5.2174 1.0670 1.0061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 2 0 0 0 1 9 1 0 0 0 2 3 2 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 3 11 1 0 0 0 4 7 1 0 0 0 4 20 1 0 0 0 5 7 1 0 0 0 5 10 2 0 0 0 6 8 2 0 0 0 6 12 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 9 15 2 0 0 0 9 19 1 0 0 0 10 25 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 13 16 2 0 0 0 13 22 1 0 0 0 14 17 2 0 0 0 14 21 1 0 0 0 19 23 1 0 0 0 20 26 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 30 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > SPH1-142-010 > (6046145) ChemBridge > (6046145) 6046145 > (6046145) 9 > (6046145) 9SPH1-142-010 ChemBridge > (6046145) RO5: 1 RO3: 0 LeadLike: 1 > (6046145) 6046145 > (6046145) 2.990000000000000e+000 > (6046145) ChemBridge > (6046145) 5 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.689198 $$$$ 25SPH1-008-734 CONCORD 4.0.7 3D 1.00000 ... 34 34 0 0 1 0 1 -0.6878 0.4565 -0.6163 C 0 0 2 0 0 0 0.0713 0.9916 -1.8446 C 0 0 2 0 0 0 0.2233 -0.3820 0.2994 C 0 0 1 0 0 0 1.4147 1.6176 -1.4263 C 0 0 2 0 0 0 2.2080 0.7064 -0.6613 O 0 0 0 0 0 0 -1.7819 -0.3518 -1.0567 O 0 0 0 0 0 0 1.5554 0.3457 0.5588 C 0 0 2 0 0 0 -3.7004 -1.6433 -0.4112 C 0 0 0 0 0 0 -2.9668 -0.3326 -0.2562 C 0 0 2 0 0 0 -4.0934 -1.9959 -1.5109 O 0 0 0 0 0 0 -0.7497 1.9879 -2.5476 N 0 0 0 0 0 0 -0.4409 -0.6052 1.5460 O 0 0 0 0 0 0 1.1636 2.7899 -0.6469 O 0 0 0 0 0 0 -3.9163 -2.4075 0.6432 O 0 0 0 0 0 0 2.4758 -0.5373 1.4002 C 0 0 0 0 0 0 3.6935 0.1627 1.6685 O 0 0 0 0 0 0 -3.8686 0.8119 -0.7097 C 0 0 0 0 0 0 1.3813 1.2337 1.1627 H 0 0 0 0 0 0 -1.0877 1.2953 -0.0505 H 0 0 0 0 0 0 0.2420 0.1864 -2.5561 H 0 0 0 0 0 0 0.4254 -1.3390 -0.1768 H 0 0 0 0 0 0 1.9658 1.9089 -2.3181 H 0 0 0 0 0 0 -1.6205 1.5646 -2.8345 H 0 0 0 0 0 0 -0.2525 2.3200 -3.3616 H 0 0 0 0 0 0 -0.5712 -1.5530 1.7056 H 0 0 0 0 0 0 2.6963 -1.4534 0.8562 H 0 0 0 0 0 0 1.9841 -0.7825 2.3392 H 0 0 0 0 0 0 1.5331 3.5779 -1.0752 H 0 0 0 0 0 0 4.2955 -0.3788 2.2025 H 0 0 0 0 0 0 -2.6967 -0.1895 0.7881 H 0 0 0 0 0 0 -3.3399 1.7561 -0.5981 H 0 0 0 0 0 0 -4.7700 0.8263 -0.1007 H 0 0 0 0 0 0 -4.1387 0.6687 -1.7538 H 0 0 0 0 0 0 -4.3957 -3.1973 0.3479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 6 1 0 0 0 1 19 1 0 0 0 2 4 1 0 0 0 2 11 1 0 0 0 2 20 1 0 0 0 3 7 1 0 0 0 3 12 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 4 22 1 0 0 0 5 7 1 0 0 0 6 9 1 0 0 0 7 15 1 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 14 1 0 0 0 9 17 1 0 0 0 9 30 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 28 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 29 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 M END > SPH1-008-734 > (70005) Sigma_Aldrich_Family > (70005) 70005 > (70005) 25 > (70005) 25SPH1-008-734 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (70005) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2000 ALDRICH CHEMICAL CO., INC. > 70005 > > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.689102 $$$$ 25SPH1-106-967 CONCORD 4.0.7 3D 1.00000 ... 29 30 0 0 1 0 1 0.1705 2.2136 0.2565 O 0 0 0 0 0 0 -0.3283 0.8839 0.4232 C 0 0 2 0 0 0 -0.1810 0.0594 -0.8690 C 0 0 2 0 0 0 -1.8568 0.8735 0.6098 C 0 0 2 0 0 0 -1.2632 -0.8747 -0.8429 O 0 0 0 0 0 0 1.1350 -0.6809 -0.8570 C 0 0 0 0 0 0 -2.1606 0.5372 1.9661 O 0 0 0 0 0 0 -2.4204 -0.2183 -0.3185 C 0 0 1 0 0 0 2.1283 -0.4877 -1.9369 C 0 0 0 0 0 0 1.4386 -1.5327 0.1319 C 0 0 0 0 0 0 -3.3276 -1.1889 0.4361 C 0 0 0 0 0 0 1.9082 0.2804 -2.8720 O 0 0 0 0 0 0 3.2667 -1.1715 -1.8638 N 0 0 0 0 0 0 2.6359 -2.1987 0.1317 N 0 0 0 0 0 0 -4.4463 -0.4774 0.9717 O 0 0 0 0 0 0 3.5072 -2.0028 -0.8538 C 0 0 0 0 0 0 4.5923 -2.6228 -0.8299 O 0 0 0 0 0 0 -0.2765 0.7107 -1.7352 H 0 0 0 0 0 0 -3.0362 0.2045 -1.1095 H 0 0 0 0 0 0 0.1790 0.4081 1.2599 H 0 0 0 0 0 0 -2.2588 1.8387 0.3093 H 0 0 0 0 0 0 0.8514 2.4149 0.9174 H 0 0 0 0 0 0 2.8566 -2.8389 0.8811 H 0 0 0 0 0 0 0.7346 -1.6955 0.9345 H 0 0 0 0 0 0 3.9611 -1.0575 -2.5883 H 0 0 0 0 0 0 -2.6801 1.2381 2.3900 H 0 0 0 0 0 0 -2.7692 -1.6507 1.2477 H 0 0 0 0 0 0 -3.6808 -1.9598 -0.2457 H 0 0 0 0 0 0 -5.0381 -1.0739 1.4563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 3 18 1 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 4 21 1 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 6 10 2 0 0 0 7 26 1 0 0 0 8 11 1 0 0 0 8 19 1 0 0 0 9 12 2 0 0 0 9 13 1 0 0 0 10 14 1 0 0 0 10 24 1 0 0 0 11 15 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 13 16 1 0 0 0 13 25 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 M END > SPH1-106-967 > (P1658) Sigma_Aldrich_Family > (P1658) P1658 > (P1658) 25 > (P1658) 25SPH1-106-967 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (P1658) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2000 SIGMA-ALDRICH CO. > SIGMA > P1658 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.689082 $$$$ 8SPH1-148-613 CONCORD 4.0.7 3D 1.00000 ... 36 38 0 0 1 0 1 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 -1.1855 0.0000 -0.8691 C 0 0 2 0 0 0 0.0000 0.0000 1.4149 C 0 0 0 0 0 0 1.3443 0.0000 1.8059 C 0 0 0 0 0 0 2.1108 0.0000 0.6344 N 0 0 0 0 0 0 -2.0643 1.2249 -0.5547 C 0 0 1 0 0 0 1.3065 0.0000 -0.4122 C 0 0 0 0 0 0 -2.0015 -1.1374 -0.5772 O 0 0 0 0 0 0 -5.2168 -4.0059 -0.1070 P 0 0 1 0 0 0 -3.3074 -0.8078 -1.0575 C 0 0 2 0 0 0 -3.4965 0.6787 -0.7028 C 0 0 2 0 0 0 1.6298 0.0000 3.1765 C 0 0 0 0 0 0 -0.9587 0.0000 2.3511 N 0 0 0 0 0 0 0.6227 0.0000 4.0605 N 0 0 0 0 0 0 -4.3819 -1.6817 -0.4120 C 0 0 0 0 0 0 -0.6548 0.0000 3.6562 C 0 0 0 0 0 0 -4.1433 -3.0525 -0.7422 O 0 0 0 0 0 0 -5.1836 -3.8714 1.3865 O 0 0 0 0 0 0 -6.5788 -3.6326 -0.6125 O 0 5 0 0 0 0 -1.8292 1.7001 0.7733 O 0 0 0 0 0 0 -4.8993 -5.4908 -0.5059 O 0 0 0 0 0 0 2.9595 0.0000 3.6208 N 0 0 0 0 0 0 -4.1980 1.3649 -1.7429 O 0 0 0 0 0 0 1.6308 0.0000 -1.4423 H 0 0 0 0 0 0 -1.4475 0.0000 4.3897 H 0 0 0 0 0 0 -0.9151 0.0000 -1.9229 H 0 0 0 0 0 0 -3.3958 -0.9790 -2.1283 H 0 0 0 0 0 0 -4.0507 0.7876 0.2270 H 0 0 0 0 0 0 -1.8779 2.0321 -1.2601 H 0 0 0 0 0 0 3.1612 0.0000 4.6105 H 0 0 0 0 0 0 3.7157 0.0000 2.9513 H 0 0 0 0 0 0 -1.5563 2.6309 0.7663 H 0 0 0 0 0 0 -4.3492 -1.5580 0.6684 H 0 0 0 0 0 0 -5.3612 -1.3848 -0.7816 H 0 0 0 0 0 0 -5.0081 1.7763 -1.4031 H 0 0 0 0 0 0 -5.5737 -6.0601 -0.1033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 7 1 0 0 0 2 6 1 0 0 0 2 8 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 7 2 0 0 0 6 11 1 0 0 0 6 20 1 0 0 0 6 29 1 0 0 0 7 24 1 0 0 0 8 10 1 0 0 0 9 17 1 0 0 0 9 18 2 0 0 0 9 19 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 27 1 0 0 0 11 23 1 0 0 0 11 28 1 0 0 0 12 14 2 0 0 0 12 22 1 0 0 0 13 16 2 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 25 1 0 0 0 20 32 1 0 0 0 21 36 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 23 35 1 0 0 0 M CHG 1 19 -1 M END > SPH1-148-613 > (STOCK1N-23982) InterBioScreen > (STOCK1N-23982) STOCK1N-23982 > (STOCK1N-23982) 8 > (STOCK1N-23982) 8SPH1-148-613 InterBioScreen > (STOCK1N-23982) RO5: 0 RO3: 0 LeadLike: 0 > (STOCK1N-23982) STOCK1N-23982 > (STOCK1N-23982) Stereoisomers > (STOCK1N-23982) Na+ > (STOCK1N-23982) GNC > (STOCK1N-23982) InterBioScreen > (STOCK1N-23982) 4 > (STOCK1N-23982) 12 > (STOCK1N-23982) 4 > (STOCK1N-23982) -3.225000000000000e+000 > (STOCK1N-23982) 3 > (STOCK1N-23982) 1.889000000000000e+002 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.688877 $$$$ 26SPH1-333-876 CONCORD 4.0.7 3D 1.00000 ... 37 39 0 0 1 0 1 3.1206 3.2316 -2.0099 C 0 0 0 0 0 0 0.2948 1.0053 -1.5394 C 0 0 2 0 0 0 1.2921 0.4629 -0.4989 C 0 0 2 0 0 0 -2.2501 0.8345 -1.1981 C 0 0 0 0 0 0 -3.1503 1.4473 -0.3183 C 0 0 0 0 0 0 -4.0072 -0.3559 -2.1715 C 0 0 0 0 0 0 -1.1321 2.2396 0.1515 C 0 0 0 0 0 0 -4.5041 1.1053 -0.4201 C 0 0 0 0 0 0 2.6329 0.9070 -1.1125 C 0 0 1 0 0 0 2.3118 1.9493 -2.1997 C 0 0 1 0 0 0 0.9240 -1.4208 1.0848 P 0 0 0 0 0 0 1.2122 -0.9606 -0.3883 O 0 0 0 0 0 0 0.9077 2.1849 -2.0663 O 0 0 0 0 0 0 -2.7051 -0.0482 -2.0978 N 0 0 0 0 0 0 -4.8923 0.2145 -1.3428 N 0 0 0 0 0 0 -2.4046 2.3081 0.4958 N 0 0 0 0 0 0 -0.3554 -0.8530 1.5340 O 0 0 0 0 0 0 0.8483 -2.9881 1.1382 O 0 0 0 0 0 0 2.0776 -0.9202 2.0247 O 0 0 0 0 0 0 -5.4466 1.6903 0.4372 N 0 0 0 0 0 0 3.4319 1.5204 -0.0975 O 0 0 0 0 0 0 -0.9724 1.3534 -0.8810 N 0 0 0 0 0 0 4.5157 2.9351 -2.1141 O 0 0 0 0 0 0 0.1567 0.2749 -2.3338 H 0 0 0 0 0 0 2.5662 1.5859 -3.1932 H 0 0 0 0 0 0 1.1325 0.9123 0.4789 H 0 0 0 0 0 0 3.1152 0.0479 -1.5740 H 0 0 0 0 0 0 -0.3341 2.7998 0.6157 H 0 0 0 0 0 0 -4.3468 -1.0708 -2.9063 H 0 0 0 0 0 0 2.9113 3.6505 -1.0279 H 0 0 0 0 0 0 2.8446 3.9515 -2.7775 H 0 0 0 0 0 0 4.2782 1.0578 0.0056 H 0 0 0 0 0 0 5.0509 3.7354 -1.9969 H 0 0 0 0 0 0 -6.4223 1.4408 0.3607 H 0 0 0 0 0 0 -5.1499 2.3613 1.1315 H 0 0 0 0 0 0 0.6700 -3.2486 2.0553 H 0 0 0 0 0 0 1.8786 -1.2154 2.9269 H 0 0 0 0 0 0 1 10 1 0 0 0 1 23 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 2 22 1 0 0 0 2 24 1 0 0 0 3 9 1 0 0 0 3 12 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 4 22 1 0 0 0 5 8 1 0 0 0 5 16 1 0 0 0 6 14 2 0 0 0 6 15 1 0 0 0 6 29 1 0 0 0 7 16 2 0 0 0 7 22 1 0 0 0 7 28 1 0 0 0 8 15 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 27 1 0 0 0 10 13 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 17 2 0 0 0 11 18 1 0 0 0 11 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 32 1 0 0 0 23 33 1 0 0 0 M END > SPH1-333-876 > (ST013860) TimTec > (ST013860) ST013860 > (ST013860) 26 > (ST013860) 26SPH1-333-876 TimTec > (ST013860) RO5: 0 RO3: 0 LeadLike: 0 > (ST013860) ST013860 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.688289 $$$$ 23SPH1-042-999 CONCORD 4.0.7 3D 1.00000 ... 34 36 0 0 1 0 1 1.3727 1.8711 -0.8256 C 0 0 0 0 0 0 0.2353 -1.6175 0.8244 C 0 0 0 0 0 0 2.8268 1.9577 -1.0875 C 0 0 0 0 0 0 0.8216 -2.7985 0.1521 C 0 0 0 0 0 0 0.7595 1.9060 -1.9939 N 0 0 0 0 0 0 0.7030 -1.5946 2.0586 N 0 0 0 0 0 0 2.9810 2.0384 -2.3960 N 0 0 0 0 0 0 1.5996 -3.3998 1.0328 N 0 0 0 0 0 0 1.7212 2.0101 -3.0059 O 0 0 0 0 0 0 1.5594 -2.6875 2.2373 O 0 0 0 0 0 0 0.7739 1.7729 0.4026 O 0 0 0 0 0 0 -0.6324 -0.7147 0.2686 O 0 0 0 0 0 0 -0.6534 1.6996 0.4497 C 0 0 1 0 0 0 -1.0904 0.3665 1.0848 C 0 0 1 0 0 0 0.5986 -3.1933 -1.1406 N 0 0 0 0 0 0 3.8246 1.9547 -0.1489 N 0 0 0 0 0 0 -1.2160 2.9045 1.2265 C 0 0 0 0 0 0 -2.6220 0.2831 1.2216 C 0 0 0 0 0 0 -2.7475 2.8210 1.3634 C 0 0 0 0 0 0 -3.1845 1.4879 1.9985 C 0 0 0 0 0 0 4.6568 1.5405 -0.5436 H 0 0 0 0 0 0 3.5297 1.4178 0.6542 H 0 0 0 0 0 0 -0.9802 1.7414 -0.5872 H 0 0 0 0 0 0 -2.8387 1.4482 3.0293 H 0 0 0 0 0 0 -4.2710 1.4340 2.0142 H 0 0 0 0 0 0 -3.2042 2.9217 0.3809 H 0 0 0 0 0 0 -3.1012 3.6478 1.9760 H 0 0 0 0 0 0 -0.7648 2.9392 2.2158 H 0 0 0 0 0 0 -0.9475 3.8242 0.7108 H 0 0 0 0 0 0 -3.0732 0.2484 0.2322 H 0 0 0 0 0 0 -2.8905 -0.6366 1.7372 H 0 0 0 0 0 0 -0.6382 0.2751 2.0701 H 0 0 0 0 0 0 1.4174 -3.6678 -1.4936 H 0 0 0 0 0 0 0.4069 -2.3827 -1.7118 H 0 0 0 0 0 0 1 3 1 0 0 0 1 5 2 0 0 0 1 11 1 0 0 0 2 4 1 0 0 0 2 6 2 0 0 0 2 12 1 0 0 0 3 7 2 0 0 0 3 16 1 0 0 0 4 8 2 0 0 0 4 15 1 0 0 0 5 9 1 0 0 0 6 10 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 23 1 0 0 0 14 18 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 1 0 0 0 16 22 1 0 0 0 17 19 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 20 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 24 1 0 0 0 20 25 1 0 0 0 M END > SPH1-042-999 > (AG-205/33772018) Specs > (AG-205/33772018) AG-205/33772018 > (AG-205/33772018) 23 > (AG-205/33772018) 23SPH1-042-999 Specs > (AG-205/33772018) RO5: 1 RO3: 0 LeadLike: 1 > (AG-205/33772018) AG-205/33772018 > (AG-205/33772018) 4-({2-[(4-amino-1,2,5-oxadiazol-3-yl)oxy]cyclohexyl}oxy)-1,2,5-oxadiazol-3-ylam > (AG-205/33772018) 8 > (AG-205/33772018) 2 > (AG-205/33772018) 4 > (AG-205/33772018) 1.540000000000000e+000 > (AG-205/33772018) -3.530000000000000e+000 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.688213 $$$$ 35SPH1-241-490 CONCORD 4.0.7 3D 1.00000 ... 29 30 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.1671 0.0000 2.0574 N 0 0 0 0 0 0 2.3416 0.0000 1.4334 C 0 0 0 0 0 0 3.3972 0.0000 2.1029 O 0 0 0 0 0 0 2.4087 0.0000 0.0350 N 0 0 0 0 0 0 1.3077 0.0000 -0.6929 C 0 0 0 0 0 0 1.3741 0.0000 -2.0613 N 0 0 0 0 0 0 1.1209 0.0000 3.5267 C 0 0 0 0 0 0 1.1049 1.4406 4.0357 C 0 0 2 0 0 0 0.9965 1.4506 5.5719 C 0 0 2 0 0 0 0.2298 2.7654 5.8065 C 0 0 1 0 0 0 -0.3548 3.1993 4.4495 C 0 0 0 0 0 0 -0.0729 2.1058 3.5721 O 0 0 0 0 0 0 -0.8416 2.5254 6.7227 O 0 0 0 0 0 0 2.2865 1.4786 6.1885 O 0 0 0 0 0 0 -0.9426 0.0000 1.8670 H 0 0 0 0 0 0 -0.9253 0.0000 -0.5568 H 0 0 0 0 0 0 2.2141 0.4761 -2.3576 H 0 0 0 0 0 0 0.5667 0.4761 -2.4376 H 0 0 0 0 0 0 1.9974 -0.5128 3.9171 H 0 0 0 0 0 0 0.2216 -0.5128 3.8612 H 0 0 0 0 0 0 1.9882 1.9943 3.7245 H 0 0 0 0 0 0 0.1121 4.1163 4.0962 H 0 0 0 0 0 0 -1.4255 3.3778 4.5226 H 0 0 0 0 0 0 0.4376 0.5919 5.9381 H 0 0 0 0 0 0 0.9255 3.5262 6.1543 H 0 0 0 0 0 0 2.3957 0.7336 6.7999 H 0 0 0 0 0 0 -0.7615 3.0906 7.5069 H 0 0 0 0 0 0 1 2 2 0 0 0 1 7 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 19 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 15 29 1 0 0 0 16 28 1 0 0 0 M END > SPH1-241-490 > (NSC129360) NationalCancerInstitute > (NSC129360) NSC129360 > (NSC129360) 35 > (NSC129360) 35SPH1-241-490 NationalCancerInstitute > (NSC129360) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.68777 $$$$ 26SPH1-381-793 CONCORD 4.0.7 3D 1.00000 ... 36 39 0 0 1 0 1 0.5351 -1.7481 -0.9868 C 0 0 0 0 0 0 -1.0084 1.0342 2.0843 C 0 0 2 0 0 0 -0.9718 1.9735 0.8645 C 0 0 1 0 0 0 0.1997 0.1523 1.8781 C 0 0 0 0 0 0 0.2522 1.5157 0.1082 C 0 0 0 0 0 0 -2.3639 0.3317 1.8834 C 0 0 1 0 0 0 1.9940 -0.1408 0.2947 C 0 0 0 0 0 0 -2.3134 1.6383 0.1869 C 0 0 1 0 0 0 4.3111 -1.4185 -0.6208 C 0 0 0 0 0 0 -2.2954 -0.5769 0.6794 C 0 0 0 0 0 0 -2.2616 0.2406 -0.3818 C 0 0 0 0 0 0 3.2532 0.3251 0.6910 C 0 0 0 0 0 0 -3.0901 -0.2412 3.0996 C 0 0 0 0 0 0 4.4118 -0.3137 0.2332 C 0 0 0 0 0 0 1.8932 -1.2456 -0.5593 C 0 0 0 0 0 0 3.0518 -1.8844 -1.0171 C 0 0 0 0 0 0 0.5534 -0.7536 2.6312 O 0 0 0 0 0 0 0.6587 2.0027 -0.9457 O 0 0 0 0 0 0 -3.0620 1.4800 1.3950 O 0 0 0 0 0 0 5.9770 0.2654 0.7258 Cl 0 0 0 0 0 0 -4.3183 -0.8427 2.6818 O 0 0 0 0 0 0 0.8229 0.5049 0.7573 N 0 0 0 0 0 0 -2.2086 -0.0407 -1.4232 H 0 0 0 0 0 0 -2.2753 -1.6567 0.6745 H 0 0 0 0 0 0 -2.6686 2.3998 -0.5042 H 0 0 0 0 0 0 -0.9128 3.0197 1.1570 H 0 0 0 0 0 0 -0.9680 1.5826 3.0230 H 0 0 0 0 0 0 -2.4628 -0.9914 3.5765 H 0 0 0 0 0 0 -3.3001 0.5587 3.8066 H 0 0 0 0 0 0 5.2049 -1.9112 -0.9739 H 0 0 0 0 0 0 2.9741 -2.7366 -1.6759 H 0 0 0 0 0 0 3.3309 1.1773 1.3499 H 0 0 0 0 0 0 -4.7985 -1.2144 3.4382 H 0 0 0 0 0 0 0.2329 -1.2429 -1.9018 H 0 0 0 0 0 0 -0.1908 -1.5430 -0.2027 H 0 0 0 0 0 0 0.5843 -2.8205 -1.1638 H 0 0 0 0 0 0 1 15 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 2 27 1 0 0 0 3 5 1 0 0 0 3 8 1 0 0 0 3 26 1 0 0 0 4 17 2 0 0 0 4 22 1 0 0 0 5 18 2 0 0 0 5 22 1 0 0 0 6 10 1 0 0 0 6 13 1 0 0 0 6 19 1 0 0 0 7 12 2 0 0 0 7 15 1 0 0 0 7 22 1 0 0 0 8 11 1 0 0 0 8 19 1 0 0 0 8 25 1 0 0 0 9 14 2 0 0 0 9 16 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 23 1 0 0 0 12 14 1 0 0 0 12 32 1 0 0 0 13 21 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 16 31 1 0 0 0 21 33 1 0 0 0 M END > SPH1-381-793 > (ST247293) TimTec > (ST247293) ST247293 > (ST247293) 26 > (ST247293) 26SPH1-381-793 TimTec > (ST247293) RO5: 1 RO3: 0 LeadLike: 1 > (ST247293) ST247293 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.687465 $$$$ 25SPH1-064-548 CONCORD 4.0.7 3D 1.00000 ... 30 29 0 0 1 0 1 -0.1672 0.4461 -0.6987 C 0 0 0 0 0 0 0.8738 -0.4848 -0.0787 C 0 0 2 0 0 0 -1.4631 0.3696 0.1071 C 0 0 2 0 0 0 0.3249 1.7886 -0.6837 O 0 0 0 0 0 0 2.1366 -0.4818 -0.9391 C 0 0 2 0 0 0 0.3462 -1.8121 -0.0112 O 0 0 0 0 0 0 -2.4076 -0.6411 -0.5420 C 0 0 2 0 0 0 -2.0860 1.6566 0.1316 O 0 0 0 0 0 0 3.1776 -1.4127 -0.3191 C 0 0 0 0 0 0 2.6641 0.8456 -1.0066 O 0 0 0 0 0 0 -3.1419 0.0226 -1.7060 C 0 0 0 0 0 0 -3.3584 -1.0943 0.4252 O 0 0 0 0 0 0 4.3593 -1.4099 -1.1243 O 0 0 0 0 0 0 -4.0258 -0.9231 -2.3134 O 0 0 0 0 0 0 -0.3600 0.1420 -1.7253 H 0 0 0 0 0 0 1.1174 -0.1399 0.9239 H 0 0 0 0 0 0 -1.2395 0.0555 1.1245 H 0 0 0 0 0 0 -0.3201 2.3997 -1.0730 H 0 0 0 0 0 0 1.8930 -0.8266 -1.9418 H 0 0 0 0 0 0 0.9905 -2.4229 0.3798 H 0 0 0 0 0 0 -1.8338 -1.4885 -0.9111 H 0 0 0 0 0 0 -2.9125 1.6331 0.6385 H 0 0 0 0 0 0 2.7762 -2.4226 -0.2677 H 0 0 0 0 0 0 3.4211 -1.0679 0.6836 H 0 0 0 0 0 0 3.4680 0.8731 -1.5487 H 0 0 0 0 0 0 -2.4184 0.3675 -2.4418 H 0 0 0 0 0 0 -3.7157 0.8701 -1.3368 H 0 0 0 0 0 0 -3.9704 -1.7382 0.0357 H 0 0 0 0 0 0 5.0364 -1.9950 -0.7501 H 0 0 0 0 0 0 -4.5044 -0.5241 -3.0568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 15 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 2 16 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 3 17 1 0 0 0 4 18 1 0 0 0 5 9 1 0 0 0 5 10 1 0 0 0 5 19 1 0 0 0 6 20 1 0 0 0 7 11 1 0 0 0 7 12 1 0 0 0 7 21 1 0 0 0 8 22 1 0 0 0 9 13 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 11 14 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 M END > SPH1-064-548 > (S641464) Sigma_Aldrich_Family > (S641464) S641464 > (S641464) 25 > (S641464) 25SPH1-064-548 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (S641464) RO5: 0 RO3: 0 LeadLike: 0 > (C) 2000 SIGMA-ALDRICH CO. > SALOR > S641464 > > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.687111 $$$$ 25SPH1-013-409 CONCORD 4.0.7 3D 1.00000 ... 30 29 0 0 1 0 1 -0.1672 0.4461 -0.6987 C 0 0 0 0 0 0 0.8738 -0.4848 -0.0788 C 0 0 2 0 0 0 -1.4631 0.3696 0.1071 C 0 0 2 0 0 0 2.1366 -0.4818 -0.9391 C 0 0 2 0 0 0 -2.4076 -0.6411 -0.5420 C 0 0 2 0 0 0 0.3249 1.7886 -0.6837 O 0 0 0 0 0 0 -2.0860 1.6565 0.1315 O 0 0 0 0 0 0 3.1776 -1.4127 -0.3191 C 0 0 0 0 0 0 4.3593 -1.4099 -1.1243 O 0 0 0 0 0 0 -3.1419 0.0226 -1.7060 C 0 0 0 0 0 0 -4.0258 -0.9231 -2.3134 O 0 0 0 0 0 0 -3.3585 -1.0943 0.4252 O 0 0 0 0 0 0 2.6641 0.8456 -1.0067 O 0 0 0 0 0 0 0.3462 -1.8121 -0.0112 O 0 0 0 0 0 0 -0.3600 0.1420 -1.7253 H 0 0 0 0 0 0 1.1174 -0.1399 0.9239 H 0 0 0 0 0 0 -1.2395 0.0555 1.1245 H 0 0 0 0 0 0 -0.3201 2.3997 -1.0730 H 0 0 0 0 0 0 1.8930 -0.8266 -1.9418 H 0 0 0 0 0 0 0.9905 -2.4229 0.3798 H 0 0 0 0 0 0 -1.8338 -1.4885 -0.9111 H 0 0 0 0 0 0 -2.9125 1.6331 0.6385 H 0 0 0 0 0 0 2.7762 -2.4226 -0.2677 H 0 0 0 0 0 0 3.4211 -1.0679 0.6836 H 0 0 0 0 0 0 3.4680 0.8731 -1.5488 H 0 0 0 0 0 0 -2.4184 0.3674 -2.4418 H 0 0 0 0 0 0 -3.7157 0.8701 -1.3368 H 0 0 0 0 0 0 -3.9704 -1.7382 0.0357 H 0 0 0 0 0 0 5.0364 -1.9950 -0.7501 H 0 0 0 0 0 0 -4.5043 -0.5241 -3.0568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 6 1 0 0 0 1 15 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 2 16 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 3 17 1 0 0 0 4 8 1 0 0 0 4 13 1 0 0 0 4 19 1 0 0 0 5 10 1 0 0 0 5 12 1 0 0 0 5 21 1 0 0 0 6 18 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 30 1 0 0 0 12 28 1 0 0 0 13 25 1 0 0 0 14 20 1 0 0 0 M END > SPH1-013-409 > (S965901) Sigma_Aldrich_Family > (S965901) S965901 > (S965901) 25 > (S965901) 25SPH1-013-409 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (S965901) RO5: 0 RO3: 0 LeadLike: 0 > (C) 2000 SIGMA-ALDRICH CO. > SALOR > S965901 > > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.687111 $$$$ 26SPH1-281-525 CONCORD 4.0.7 3D 1.00000 ... 29 30 0 0 1 0 1 -2.8174 -0.3473 -1.4159 C 0 0 0 0 0 0 -0.0356 1.5092 -0.0093 C 0 0 2 0 0 0 2.3661 1.7310 0.2017 C 0 0 0 0 0 0 -2.0664 0.9028 -0.9597 C 0 0 1 0 0 0 1.3996 -0.3433 0.7235 C 0 0 0 0 0 0 -0.9666 1.3767 1.2100 C 0 0 2 0 0 0 2.6003 -0.8586 1.0203 C 0 0 0 0 0 0 -2.3359 1.2199 0.5230 C 0 0 2 0 0 0 3.7834 0.0209 0.8888 C 0 0 0 0 0 0 -0.6495 0.7261 -1.0363 O 0 0 0 0 0 0 3.5820 1.2714 0.4833 N 0 0 0 0 0 0 2.2329 2.9151 -0.1757 O 0 0 0 0 0 0 4.9137 -0.3905 1.1458 O 0 0 0 0 0 0 2.7767 -2.6428 1.5862 Br 0 0 0 0 0 0 -0.9235 2.5458 2.0322 O 0 0 0 0 0 0 -3.0347 0.1227 1.1168 O 0 0 0 0 0 0 1.2889 0.9589 0.3126 N 0 0 0 0 0 0 -4.2250 -0.1327 -1.2834 O 0 0 0 0 0 0 0.0180 2.5501 -0.3213 H 0 0 0 0 0 0 -2.4078 1.7046 -1.6112 H 0 0 0 0 0 0 -0.7182 0.5027 1.8086 H 0 0 0 0 0 0 -2.8791 2.1599 0.5931 H 0 0 0 0 0 0 4.3749 1.8895 0.3863 H 0 0 0 0 0 0 0.5152 -0.9572 0.8084 H 0 0 0 0 0 0 -0.6840 2.3204 2.9448 H 0 0 0 0 0 0 -2.5201 -1.1938 -0.8005 H 0 0 0 0 0 0 -2.5785 -0.5542 -2.4569 H 0 0 0 0 0 0 -3.8849 0.4104 1.4849 H 0 0 0 0 0 0 -4.7240 -0.9143 -1.5677 H 0 0 0 0 0 0 1 4 1 0 0 0 1 18 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 10 1 0 0 0 2 17 1 0 0 0 2 19 1 0 0 0 3 11 1 0 0 0 3 12 2 0 0 0 3 17 1 0 0 0 4 8 1 0 0 0 4 10 1 0 0 0 4 20 1 0 0 0 5 7 2 0 0 0 5 17 1 0 0 0 5 24 1 0 0 0 6 8 1 0 0 0 6 15 1 0 0 0 6 21 1 0 0 0 7 9 1 0 0 0 7 14 1 0 0 0 8 16 1 0 0 0 8 22 1 0 0 0 9 11 1 0 0 0 9 13 2 0 0 0 11 23 1 0 0 0 15 25 1 0 0 0 16 28 1 0 0 0 18 29 1 0 0 0 M END > SPH1-281-525 > (T3099535) TimTec > (T3099535) T3099535 > (T3099535) 26 > (T3099535) 26SPH1-281-525 TimTec > (T3099535) RO5: 1 RO3: 0 LeadLike: 1 > (T3099535) T3099535 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.687109 $$$$ 28SPH1-449-749 CONCORD 4.0.7 3D 1.00000 ... 42 44 0 0 1 0 1 -2.3984 0.0795 0.0739 C 0 0 0 0 0 0 -1.1857 0.0811 -0.6837 O 0 0 0 0 0 0 0.0003 0.0410 0.0006 C 0 0 0 0 0 0 0.0000 0.0000 1.3999 C 0 0 0 0 0 0 1.2121 -0.0410 2.0993 C 0 0 0 0 0 0 2.4245 -0.0410 1.3993 C 0 0 0 0 0 0 2.4248 0.0000 0.0000 C 0 0 0 0 0 0 1.2127 0.0410 -0.6993 C 0 0 0 0 0 0 1.2131 0.0812 -2.0687 O 0 0 0 0 0 0 -0.0491 0.1222 -2.7395 C 0 0 0 0 0 0 3.7325 0.0000 -0.7549 C 0 0 2 0 0 0 3.8300 1.2340 -1.6197 C 0 0 0 0 0 0 4.6411 1.1486 -2.6829 C 0 0 0 0 0 0 4.8104 2.3000 -3.5973 C 0 0 0 0 0 0 5.5483 2.2487 -4.5801 O 0 0 0 0 0 0 4.0389 3.5167 -3.2587 C 0 0 0 0 0 0 3.2494 3.5190 -2.1760 C 0 0 0 0 0 0 3.1268 2.4054 -1.3481 O 0 0 0 0 0 0 2.4682 4.7676 -1.8429 C 0 0 0 0 0 0 1.1926 4.7178 -2.4872 O 0 0 0 0 0 0 5.3359 0.0001 -2.9566 O 0 0 0 0 0 0 4.6411 -1.1484 -2.6829 C 0 0 0 0 0 0 3.8300 -1.2340 -1.6197 C 0 0 0 0 0 0 3.0882 -2.4425 -1.3170 C 0 0 0 0 0 0 2.4947 -3.4093 -1.0748 N 0 0 0 0 0 0 4.7783 -2.2303 -3.5120 N 0 0 0 0 0 0 1.2118 -0.0727 3.1789 H 0 0 0 0 0 0 3.3595 -0.0727 1.9389 H 0 0 0 0 0 0 -0.9353 0.0000 1.9399 H 0 0 0 0 0 0 4.5300 0.0000 -0.0149 H 0 0 0 0 0 0 4.1117 4.3970 -3.8801 H 0 0 0 0 0 0 0.1124 0.1510 -3.8151 H 0 0 0 0 0 0 -0.6251 -0.7644 -2.4829 H 0 0 0 0 0 0 -0.5950 1.0112 -2.4309 H 0 0 0 0 0 0 -3.2493 0.1137 -0.6032 H 0 0 0 0 0 0 -2.4494 -0.8261 0.6748 H 0 0 0 0 0 0 -2.4193 0.9495 0.7268 H 0 0 0 0 0 0 4.9749 -1.9126 -4.4504 H 0 0 0 0 0 0 5.5388 -2.8097 -3.1865 H 0 0 0 0 0 0 3.0159 5.6413 -2.1898 H 0 0 0 0 0 0 2.3283 4.8313 -0.7659 H 0 0 0 0 0 0 0.6712 5.5110 -2.2878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 3 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 M END > SPH1-449-749 > (A3357/0142511) Ambinter > (A3357/0142511) A3357/0142511 > (A3357/0142511) 28 > (A3357/0142511) 28SPH1-449-749 Ambinter 28SPH1-449-750 Ambinter 29SPH1-214-915 ChemDiv 29SPH1-214-916 ChemDiv > (A3357/0142511) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.68667 $$$$ 35SPH1-122-839 CONCORD 4.0.7 3D 1.00000 ... 39 41 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 N 0 0 0 0 0 0 1.1466 0.0000 2.0334 C 0 0 0 0 0 0 2.3672 0.0000 1.3477 C 0 0 0 0 0 0 2.3343 0.0000 -0.0518 C 0 0 0 0 0 0 1.1525 0.0000 -0.6834 N 0 0 0 0 0 0 3.6827 0.0000 -0.4810 N 0 0 0 0 0 0 4.4709 0.0000 0.6395 C 0 0 0 0 0 0 3.7161 0.0000 1.7224 N 0 0 0 0 0 0 5.9809 0.0000 0.6362 C 0 0 0 0 0 0 6.4842 1.4236 0.6351 C 0 0 0 0 0 0 5.6849 2.3585 0.6369 O 0 0 0 0 0 0 7.7918 1.6666 0.6323 N 0 0 0 0 0 0 4.1518 0.0000 -1.8741 C 0 0 1 0 0 0 3.5861 -1.2249 -2.6164 C 0 0 1 0 0 0 3.2933 -0.6787 -4.0262 C 0 0 1 0 0 0 3.6886 0.8078 -3.9534 C 0 0 2 0 0 0 3.6265 1.1374 -2.5634 O 0 0 0 0 0 0 2.7479 1.6817 -4.7819 C 0 0 0 0 0 0 2.8210 1.2914 -6.1557 O 0 0 0 0 0 0 4.0721 -1.3649 -5.0098 O 0 0 0 0 0 0 4.5438 -2.2858 -2.6638 O 0 0 0 0 0 0 1.1241 0.0000 3.4352 N 0 0 0 0 0 0 -0.9384 0.0000 -0.5345 H 0 0 0 0 0 0 0.2415 0.0000 3.9261 H 0 0 0 0 0 0 1.9906 0.0000 3.9541 H 0 0 0 0 0 0 6.3416 -0.5128 -0.2528 H 0 0 0 0 0 0 6.3454 -0.5128 1.5238 H 0 0 0 0 0 0 5.2381 0.0000 -1.9357 H 0 0 0 0 0 0 4.6823 0.9790 -4.3621 H 0 0 0 0 0 0 2.2392 -0.7876 -4.2726 H 0 0 0 0 0 0 2.6773 -1.5864 -2.1398 H 0 0 0 0 0 0 8.1285 2.6189 0.6316 H 0 0 0 0 0 0 8.4481 0.8989 0.6309 H 0 0 0 0 0 0 4.1862 -3.0950 -2.2660 H 0 0 0 0 0 0 1.7282 1.5580 -4.4234 H 0 0 0 0 0 0 3.0424 2.7246 -4.6850 H 0 0 0 0 0 0 3.5028 -1.7763 -5.6789 H 0 0 0 0 0 0 2.2311 1.8333 -6.7028 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 30 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 39 1 0 0 0 21 38 1 0 0 0 22 35 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END > SPH1-122-839 > (NSC677606) NationalCancerInstitute > (NSC677606) NSC677606 > (NSC677606) 35 > (NSC677606) 35SPH1-122-839 NationalCancerInstitute > (NSC677606) RO5: 0 RO3: 0 LeadLike: 0 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.686567 $$$$ 28SPH1-435-297 CONCORD 4.0.7 3D 1.00000 ... 36 37 0 0 1 0 1 -1.2937 0.0000 -0.7786 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.1830 0.0000 2.0309 N 0 0 0 0 0 0 2.3467 0.0000 1.3870 C 0 0 0 0 0 0 3.4093 0.0000 2.0455 O 0 0 0 0 0 0 2.4053 0.0000 0.0583 N 0 0 0 0 0 0 1.3078 0.0000 -0.6928 C 0 0 0 0 0 0 1.3773 0.0000 -1.9208 O 0 0 0 0 0 0 1.1659 0.0000 3.5008 C 0 0 1 0 0 0 0.4732 1.2746 4.0176 C 0 0 1 0 0 0 0.3708 1.2559 5.5540 C 0 0 2 0 0 0 -0.1587 -0.0924 6.0764 C 0 0 1 0 0 0 0.5807 -1.2658 5.4071 C 0 0 2 0 0 0 0.5227 -1.1836 3.9806 O 0 0 0 0 0 0 -0.0145 -2.5923 5.8769 C 0 0 0 0 0 0 0.0840 -2.6814 7.3007 O 0 0 0 0 0 0 0.0382 -0.1584 7.4912 O 0 0 0 0 0 0 -0.5079 2.3012 5.9783 O 0 0 0 0 0 0 1.2294 2.4182 3.6109 O 0 0 0 0 0 0 3.3089 0.0000 -0.3929 H 0 0 0 0 0 0 -0.9366 0.0000 1.8776 H 0 0 0 0 0 0 -1.6044 1.0257 -0.9657 H 0 0 0 0 0 0 -2.0625 -0.5128 -0.2046 H 0 0 0 0 0 0 -1.1463 -0.5128 -1.7268 H 0 0 0 0 0 0 2.2123 0.0000 3.7984 H 0 0 0 0 0 0 1.6177 -1.2861 5.7355 H 0 0 0 0 0 0 -0.5267 1.3353 3.5932 H 0 0 0 0 0 0 1.3547 1.4420 5.9796 H 0 0 0 0 0 0 -1.2218 -0.1681 5.8573 H 0 0 0 0 0 0 0.6991 3.0033 3.0476 H 0 0 0 0 0 0 -1.0604 -2.6452 5.5818 H 0 0 0 0 0 0 0.5323 -3.4162 5.4232 H 0 0 0 0 0 0 -0.8077 -0.2559 7.9558 H 0 0 0 0 0 0 -0.0433 2.9379 6.5437 H 0 0 0 0 0 0 -0.2882 -3.5170 7.6233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 36 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 31 1 0 0 0 M END > SPH1-435-297 > (A3003/0126517) Ambinter > (A3003/0126517) A3003/0126517 > (A3003/0126517) 28 > (A3003/0126517) 28SPH1-435-297 Ambinter 35SPH1-230-029 NationalCancerInstitute > (A3003/0126517) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.68607 $$$$ 8SPH1-148-019 CONCORD 4.0.7 3D 1.00000 ... 43 46 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.5099 C 0 0 2 0 0 0 -1.2204 0.0000 -0.6859 C 0 0 0 0 0 0 -1.2365 0.0000 -2.0858 C 0 0 0 0 0 0 1.2042 0.0000 -0.7139 C 0 0 0 0 0 0 -1.1346 0.8831 2.0270 C 0 0 0 0 0 0 1.2756 0.4346 2.0970 N 0 0 0 0 0 0 -0.0322 0.0000 -2.7998 C 0 0 0 0 0 0 -1.0739 2.2300 1.3470 C 0 0 0 0 0 0 -2.2092 3.1718 1.4680 C 0 0 0 0 0 0 1.1881 0.0000 -2.1138 C 0 0 0 0 0 0 -2.2683 0.0000 -2.9871 O 0 0 0 0 0 0 -0.3280 0.0000 -4.1375 O 0 0 0 0 0 0 -3.3850 2.9367 2.1769 O 0 0 0 0 0 0 2.5289 0.0000 0.0108 C 0 0 0 0 0 0 -1.6966 -0.4030 -4.2343 C 0 0 0 0 0 0 2.3971 -0.3147 1.5126 C 0 0 0 0 0 0 -2.2737 4.3900 0.9135 C 0 0 0 0 0 0 -4.2042 4.0564 2.0521 C 0 0 0 0 0 0 -0.0812 2.5443 0.6925 O 0 0 0 0 0 0 -3.5806 4.9700 1.2958 C 0 0 0 0 0 0 -2.3989 0.0000 0.0126 O 0 0 0 0 0 0 1.2458 0.2164 3.5504 C 0 0 0 0 0 0 -3.6202 0.0000 -0.7310 C 0 0 0 0 0 0 -1.7813 -1.4783 -4.3771 H 0 0 0 0 0 0 -2.1925 0.0849 -5.0708 H 0 0 0 0 0 0 2.2291 -1.3814 1.6459 H 0 0 0 0 0 0 3.3194 -0.0433 2.0220 H 0 0 0 0 0 0 3.0071 0.9693 -0.1131 H 0 0 0 0 0 0 3.1927 -0.7269 -0.4523 H 0 0 0 0 0 0 2.1171 0.0000 -2.6645 H 0 0 0 0 0 0 -0.2558 -0.9913 1.8781 H 0 0 0 0 0 0 -2.0900 0.4100 1.8100 H 0 0 0 0 0 0 -1.0308 1.0146 3.1020 H 0 0 0 0 0 0 1.1067 -0.8429 3.7553 H 0 0 0 0 0 0 0.4235 0.7809 3.9851 H 0 0 0 0 0 0 2.1851 0.5499 3.9866 H 0 0 0 0 0 0 -4.4635 0.0000 -0.0435 H 0 0 0 0 0 0 -3.6632 0.8883 -1.3577 H 0 0 0 0 0 0 -3.6632 -0.8883 -1.3577 H 0 0 0 0 0 0 -5.1834 4.1698 2.4934 H 0 0 0 0 0 0 -3.9589 5.9428 1.0185 H 0 0 0 0 0 0 -1.5161 4.8593 0.3035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 2 7 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 8 2 0 0 0 4 12 1 0 0 0 5 11 2 0 0 0 5 15 1 0 0 0 6 9 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 17 1 0 0 0 7 23 1 0 0 0 8 11 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 20 2 0 0 0 10 14 1 0 0 0 10 18 2 0 0 0 11 31 1 0 0 0 12 16 1 0 0 0 13 16 1 0 0 0 14 19 1 0 0 0 15 17 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 21 1 0 0 0 18 43 1 0 0 0 19 21 2 0 0 0 19 41 1 0 0 0 21 42 1 0 0 0 22 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > SPH1-148-019 > (STOCK1N-21780) InterBioScreen > (STOCK1N-21780) STOCK1N-21780 > (STOCK1N-21780) 8 > (STOCK1N-21780) 8SPH1-148-019 InterBioScreen > (STOCK1N-21780) RO5: 1 RO3: 0 LeadLike: 1 > (STOCK1N-21780) STOCK1N-21780 > (STOCK1N-21780) RAR > (STOCK1N-21780) InterBioScreen > (STOCK1N-21780) 0 > (STOCK1N-21780) 6 > (STOCK1N-21780) 4 > (STOCK1N-21780) 2.977000000000000e+000 > (STOCK1N-21780) 4 > (STOCK1N-21780) 6.113999999999998e+001 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.68605 $$$$ 33SPH1-016-378 CONCORD 4.0.7 3D 1.00000 ... 38 39 0 0 1 0 1 -2.4367 2.2883 -1.7720 C 0 0 0 0 0 0 -1.7971 1.0969 -1.3069 O 0 0 0 0 0 0 -0.7104 1.2281 -0.5166 C 0 0 0 0 0 0 -0.3025 2.3389 -0.2199 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 1.5399 C 0 0 0 0 0 0 1.4120 -1.0841 1.9213 S 0 0 0 0 0 0 2.1428 -1.0515 0.2548 C 0 0 1 0 0 0 1.3984 0.0000 -0.4529 N 0 0 0 0 0 0 1.9109 0.8239 -1.3625 C 0 0 0 0 0 0 3.0788 1.2500 -1.2323 O 0 0 0 0 0 0 1.1807 1.1946 -2.4105 N 0 0 0 0 0 0 1.6467 2.2160 -3.2717 C 0 0 0 0 0 0 1.3183 3.5524 -3.0144 C 0 0 0 0 0 0 1.7793 4.5631 -3.8666 C 0 0 0 0 0 0 2.5687 4.2374 -4.9760 C 0 0 0 0 0 0 2.8971 2.9010 -5.2332 C 0 0 0 0 0 0 2.4362 1.8903 -4.3811 C 0 0 0 0 0 0 3.8783 2.4960 -6.6120 Cl 0 0 0 0 0 0 3.1417 5.4935 -6.0350 Cl 0 0 0 0 0 0 3.6226 -0.7548 0.2995 C 0 0 0 0 0 0 4.0171 0.2372 0.8362 O 0 0 0 0 0 0 4.5000 -1.6103 -0.2667 O 0 0 0 0 0 0 5.8915 -1.2873 -0.1993 C 0 0 0 0 0 0 0.1436 1.0011 1.9409 H 0 0 0 0 0 0 -0.9302 -0.3970 1.9409 H 0 0 0 0 0 0 2.0513 -2.0143 -0.2436 H 0 0 0 0 0 0 -0.5119 -0.8849 -0.3722 H 0 0 0 0 0 0 0.2937 0.7469 -2.5916 H 0 0 0 0 0 0 -3.2901 2.0232 -2.3926 H 0 0 0 0 0 0 -2.7758 2.8741 -0.9202 H 0 0 0 0 0 0 -1.7308 2.8741 -2.3571 H 0 0 0 0 0 0 0.7093 3.8037 -2.1587 H 0 0 0 0 0 0 1.5259 5.5940 -3.6681 H 0 0 0 0 0 0 2.6895 0.8594 -4.5796 H 0 0 0 0 0 0 6.4687 -2.0647 -0.6952 H 0 0 0 0 0 0 6.0669 -0.3341 -0.6938 H 0 0 0 0 0 0 6.1974 -1.2172 0.8423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > SPH1-016-378 > (7J-900) KeyOrganics > (7J-900) 7J-900 > (7J-900) 33 > (7J-900) 33SPH1-016-378 KeyOrganics 33SPH1-016-379 KeyOrganics 33SPH1-016-380 KeyOrganics 33SPH1-016-381 KeyOrganics > (7J-900) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.686047 $$$$ 28SPH1-115-934 CONCORD 4.0.7 3D 1.00000 ... 38 40 0 0 1 0 1 1.3929 0.1246 -2.0104 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.5399 C 0 0 0 0 0 0 0.9827 -0.9792 2.1361 C 0 0 0 0 0 0 0.8827 -1.2923 3.4969 C 0 0 0 0 0 0 1.7812 -2.1971 4.0749 C 0 0 0 0 0 0 2.7797 -2.7888 3.2920 C 0 0 0 0 0 0 2.8798 -2.4756 1.9312 C 0 0 0 0 0 0 1.9813 -1.5708 1.3532 C 0 0 0 0 0 0 2.1125 -1.2514 -0.1167 C 0 0 2 0 0 0 3.5336 -1.1554 -0.4801 N 0 0 0 0 0 0 3.9838 -1.7681 -1.5713 C 0 0 0 0 0 0 3.1985 -2.4254 -2.2880 O 0 0 0 0 0 0 5.2696 -1.6814 -1.9001 N 0 0 0 0 0 0 3.8569 -3.0545 1.1651 O 0 0 0 0 0 0 4.7515 -3.9724 1.7992 C 0 0 0 0 0 0 3.5135 -3.6233 4.0933 O 0 0 0 0 0 0 2.7170 -3.8432 5.2604 C 0 0 0 0 0 0 1.9047 -2.6701 5.3547 O 0 0 0 0 0 0 1.4013 0.0000 -0.5206 N 0 3 1 0 0 0 2.1063 -4.7378 5.1574 H 0 0 0 0 0 0 3.3391 -3.9635 6.1448 H 0 0 0 0 0 0 -0.5215 -0.8834 -0.3623 H 0 0 0 0 0 0 -0.5215 0.8834 -0.3623 H 0 0 0 0 0 0 0.2266 1.0014 1.8998 H 0 0 0 0 0 0 -1.0006 -0.2303 1.8998 H 0 0 0 0 0 0 0.1124 -0.8360 4.1008 H 0 0 0 0 0 0 1.7496 -2.0887 -0.7092 H 0 0 0 0 0 0 1.9111 0.8272 -0.1642 H 0 0 0 0 0 0 0.8664 -0.7237 -2.4424 H 0 0 0 0 0 0 2.4165 0.1420 -2.3787 H 0 0 0 0 0 0 0.8896 1.0465 -2.2943 H 0 0 0 0 0 0 4.1681 -0.6242 0.0990 H 0 0 0 0 0 0 5.4658 -4.3460 1.0685 H 0 0 0 0 0 0 5.2843 -3.4646 2.6004 H 0 0 0 0 0 0 4.1850 -4.8049 2.2111 H 0 0 0 0 0 0 5.6115 -2.1466 -2.7288 H 0 0 0 0 0 0 5.9041 -1.1503 -1.3210 H 0 0 0 0 0 0 1 20 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 22 1 0 0 0 20 29 1 0 0 0 M CHG 1 20 1 M END > SPH1-115-934 > (STOCK1N-42300) Ambinter > (STOCK1N-42300) STOCK1N-42300 > (STOCK1N-42300) 28 > (STOCK1N-42300) 28SPH1-115-934 Ambinter 28SPH1-115-935 Ambinter 28SPH1-115-936 Ambinter 28SPH1-115-937 Ambinter > (STOCK1N-42300) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.686021 $$$$ 25SPH1-188-314 CONCORD 4.0.7 3D 1.00000 ... 47 48 0 0 1 0 1 2.4187 0.8022 -0.0518 O 0 0 0 0 0 0 2.5592 0.7100 1.3681 C 0 0 2 0 0 0 1.3106 1.2361 2.0999 C 0 0 1 0 0 0 0.0419 0.5220 1.5980 C 0 0 2 0 0 0 -0.0151 0.4693 0.0601 C 0 0 1 0 0 0 1.3318 0.0000 -0.5206 C 0 0 1 0 0 0 1.2777 0.0709 -1.9478 O 0 0 0 0 0 0 3.7942 1.4876 1.8208 C 0 0 0 0 0 0 1.4560 1.0044 3.5035 O 0 0 0 0 0 0 -1.1103 1.2137 2.0867 O 0 0 0 0 0 0 -1.0905 -0.4348 -0.3719 N 0 0 0 0 0 0 3.9476 1.3565 3.2365 O 0 0 0 0 0 0 1.9180 1.2466 -2.4504 C 0 0 2 0 0 0 1.1335 1.7987 -3.6551 C 0 0 2 0 0 0 1.7898 2.9249 -4.2432 O 0 0 0 0 0 0 3.0775 2.5693 -4.7531 C 0 0 2 0 0 0 4.0175 2.0788 -3.6362 C 0 0 1 0 0 0 3.3714 0.9260 -2.8457 C 0 0 1 0 0 0 -0.2796 2.1867 -3.2227 C 0 0 0 0 0 0 -1.0936 1.0135 -3.1457 O 0 0 0 0 0 0 4.1364 0.6822 -1.6624 O 0 0 0 0 0 0 5.2956 1.6378 -4.2133 N 0 0 0 0 0 0 3.6608 3.7087 -5.3905 O 0 0 0 0 0 0 2.7503 -0.3216 1.6557 H 0 0 0 0 0 0 1.5027 -1.0355 -0.2338 H 0 0 0 0 0 0 -0.2691 1.4502 -0.3363 H 0 0 0 0 0 0 1.2143 2.3047 1.9199 H 0 0 0 0 0 0 0.0244 -0.4925 1.9907 H 0 0 0 0 0 0 3.6751 2.5382 1.5647 H 0 0 0 0 0 0 4.6757 1.0903 1.3221 H 0 0 0 0 0 0 -1.0268 -0.5815 -1.3692 H 0 0 0 0 0 0 -0.9980 -1.3202 0.1052 H 0 0 0 0 0 0 -1.6476 0.6375 2.6525 H 0 0 0 0 0 0 1.4387 1.8393 3.9972 H 0 0 0 0 0 0 4.7269 1.8427 3.5481 H 0 0 0 0 0 0 1.9047 1.9680 -1.6361 H 0 0 0 0 0 0 0.9997 1.0170 -4.4000 H 0 0 0 0 0 0 4.2581 2.9008 -2.9652 H 0 0 0 0 0 0 2.9628 1.7815 -5.4947 H 0 0 0 0 0 0 3.3852 0.0242 -3.4541 H 0 0 0 0 0 0 -0.2415 2.6664 -2.2469 H 0 0 0 0 0 0 -0.7047 2.8761 -3.9492 H 0 0 0 0 0 0 3.7749 -0.0664 -1.1627 H 0 0 0 0 0 0 3.8250 3.5350 -6.3307 H 0 0 0 0 0 0 5.7214 2.4045 -4.7141 H 0 0 0 0 0 0 5.9126 1.3353 -3.4729 H 0 0 0 0 0 0 -1.9975 1.2350 -2.8724 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 13 1 0 0 0 8 12 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 34 1 0 0 0 10 33 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 38 1 0 0 0 18 21 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 47 1 0 0 0 21 43 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 44 1 0 0 0 M END > SPH1-188-314 > (523682) Sigma_Aldrich_Family > (523682) 523682 > (523682) 25 > (523682) 25SPH1-188-314 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (523682) RO5: 0 RO3: 0 LeadLike: 0 > (C) 2004 SIGMA-ALDRICH CO. > 523682 > 52,368-2 > ALDRICH > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.685668 $$$$ 35SPH1-136-461 CONCORD 4.0.7 3D 1.00000 ... 34 36 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.5399 C 0 0 0 0 0 0 1.2070 0.7538 1.9085 N 0 0 0 0 0 0 2.1788 0.6906 0.8074 C 0 0 1 0 0 0 1.4909 0.0000 -0.3854 C 0 0 1 0 0 0 1.9764 -1.3344 -0.5544 O 0 0 0 0 0 0 2.6691 2.1450 0.6813 C 0 0 2 0 0 0 4.1018 2.7043 0.6027 C 0 0 2 0 0 0 4.1141 4.2437 0.5612 C 0 0 1 0 0 0 3.1905 4.8264 1.6470 C 0 0 2 0 0 0 1.8647 4.2985 1.5540 O 0 0 0 0 0 0 1.8524 2.8832 1.7581 C 0 0 1 0 0 0 0.7366 2.0256 2.0118 O 0 0 0 0 0 0 3.1533 6.3499 1.5363 C 0 0 0 0 0 0 4.4786 6.8700 1.6702 O 0 0 0 0 0 0 5.4484 4.7091 0.7799 O 0 0 0 0 0 0 4.7391 2.1983 -0.5732 O 0 0 0 0 0 0 -0.5067 0.8791 -0.3924 H 0 0 0 0 0 0 -0.5067 -0.8791 -0.3924 H 0 0 0 0 0 0 -0.8956 0.4771 1.9323 H 0 0 0 0 0 0 0.0357 -1.0141 1.9323 H 0 0 0 0 0 0 3.6026 4.6220 2.6330 H 0 0 0 0 0 0 1.6556 0.5563 -1.3058 H 0 0 0 0 0 0 3.7721 4.5778 -0.4160 H 0 0 0 0 0 0 4.6651 2.3661 1.4699 H 0 0 0 0 0 0 3.0219 0.0750 1.1140 H 0 0 0 0 0 0 2.4704 2.7550 2.6443 H 0 0 0 0 0 0 2.2177 2.4814 -0.2496 H 0 0 0 0 0 0 2.3453 -1.4602 -1.4426 H 0 0 0 0 0 0 2.7487 6.6333 0.5669 H 0 0 0 0 0 0 2.5231 6.7556 2.3250 H 0 0 0 0 0 0 5.7673 5.2202 0.0196 H 0 0 0 0 0 0 5.5217 1.6724 -0.3455 H 0 0 0 0 0 0 4.4807 7.8377 1.6031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 34 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 M END > SPH1-136-461 > (NSC714398) NationalCancerInstitute > (NSC714398) NSC714398 > (NSC714398) 35 > (NSC714398) 35SPH1-136-461 NationalCancerInstitute > (NSC714398) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.685631 $$$$ 25SPH1-086-800 CONCORD 4.0.7 3D 1.00000 ... 40 44 0 0 1 0 1 3.8718 -3.5667 0.8091 Cl 0 0 0 0 0 0 5.1273 -1.0441 -1.0351 Cl 0 0 0 0 0 0 2.2742 -1.1047 -2.3125 O 0 0 0 0 0 0 -2.2743 1.1048 2.3125 O 0 0 0 0 0 0 -3.8718 3.5667 -0.8092 Cl 0 0 0 0 0 0 -5.1273 1.0441 1.0350 Cl 0 0 0 0 0 0 0.4471 -1.0121 -0.8578 C 0 0 0 0 0 0 -0.8429 -1.0720 -0.3170 C 0 0 0 0 0 0 -1.2899 -0.0599 0.5408 C 0 0 0 0 0 0 -0.4469 1.0120 0.8577 C 0 0 0 0 0 0 0.8430 1.0719 0.3169 C 0 0 0 0 0 0 1.2900 0.0598 -0.5409 C 0 0 0 0 0 0 -1.2181 1.9152 1.7905 C 0 0 1 0 0 0 -2.5887 0.1721 1.2751 C 0 0 2 0 0 0 1.2181 -1.9152 -1.7905 C 0 0 2 0 0 0 2.5887 -0.1722 -1.2752 C 0 0 1 0 0 0 1.9370 -2.8959 -0.8954 C 0 0 0 0 0 0 3.0204 -2.4852 -0.2224 C 0 0 0 0 0 0 3.4810 -1.0564 -0.3850 C 0 0 1 0 0 0 -1.9370 2.8960 0.8953 C 0 0 0 0 0 0 -3.0205 2.4853 0.2222 C 0 0 0 0 0 0 -3.4810 1.0564 0.3850 C 0 0 2 0 0 0 -1.6677 -2.1209 -0.6271 O 0 0 0 0 0 0 -2.5173 -1.9918 -1.7700 C 0 0 0 0 0 0 1.6677 2.1208 0.6270 O 0 0 0 0 0 0 2.5173 1.9916 1.7701 C 0 0 0 0 0 0 1.5837 -3.9119 -0.7991 H 0 0 0 0 0 0 -1.5837 3.9120 0.7991 H 0 0 0 0 0 0 3.5863 -0.5993 0.5966 H 0 0 0 0 0 0 -3.5864 0.5993 -0.5967 H 0 0 0 0 0 0 0.5947 -2.3933 -2.5431 H 0 0 0 0 0 0 3.0772 0.7424 -1.6050 H 0 0 0 0 0 0 -0.5946 2.3933 2.5431 H 0 0 0 0 0 0 -3.0772 -0.7424 1.6049 H 0 0 0 0 0 0 3.1082 2.8977 1.8869 H 0 0 0 0 0 0 1.9088 1.8384 2.6587 H 0 0 0 0 0 0 3.1814 1.1407 1.6339 H 0 0 0 0 0 0 -3.1082 -2.8977 -1.8869 H 0 0 0 0 0 0 -3.1814 -1.1408 -1.6340 H 0 0 0 0 0 0 -1.9087 -1.8384 -2.6587 H 0 0 0 0 0 0 1 18 1 0 0 0 2 19 1 0 0 0 3 15 1 0 0 0 3 16 1 0 0 0 4 13 1 0 0 0 4 14 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 16 1 0 0 0 13 20 1 0 0 0 13 33 1 0 0 0 14 22 1 0 0 0 14 34 1 0 0 0 15 17 1 0 0 0 15 31 1 0 0 0 16 19 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 22 30 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 35 1 0 0 0 26 36 1 0 0 0 26 37 1 0 0 0 M END > SPH1-086-800 > (S56821) Sigma_Aldrich_Family > (S56821) S56821 > (S56821) 25 > (S56821) 25SPH1-086-800 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (S56821) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2000 SIGMA-ALDRICH CO. > SALOR > S56821 > > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.685604 $$$$ 24SPH1-044-805 CONCORD 4.0.7 3D 1.00000 ... 26 25 0 0 1 0 1 1.9715 0.3033 -0.3660 C 0 0 2 0 0 0 0.7126 -0.5093 -0.0667 C 0 0 2 0 0 0 -0.4923 0.4274 0.0085 C 0 0 1 0 0 0 3.1622 -0.6223 -0.4403 C 0 0 0 0 0 0 -1.7512 -0.3852 0.3078 C 0 0 2 0 0 0 3.4708 -1.2981 0.5272 O 0 0 0 0 0 0 2.1837 1.2897 0.7030 N 0 0 0 0 0 0 0.8686 -1.1867 1.1829 O 0 0 0 0 0 0 -0.2859 1.3869 1.0484 O 0 0 0 0 0 0 3.8692 -0.7002 -1.5523 O 0 0 0 0 0 0 -1.9576 -1.3448 -0.7322 O 0 0 0 0 0 0 -4.1342 -0.2090 0.6632 O 0 0 0 0 0 0 -2.9561 0.5514 0.3830 C 0 0 0 0 0 0 1.8530 0.8188 -1.3167 H 0 0 0 0 0 0 0.5556 -1.2393 -0.8579 H 0 0 0 0 0 0 3.0158 1.8268 0.5052 H 0 0 0 0 0 0 1.3873 1.9088 0.7527 H 0 0 0 0 0 0 4.5845 -1.3395 -1.4085 H 0 0 0 0 0 0 -0.6108 0.9429 -0.9423 H 0 0 0 0 0 0 0.0801 -1.7105 1.3951 H 0 0 0 0 0 0 -1.6326 -0.9006 1.2586 H 0 0 0 0 0 0 -1.0393 1.9941 1.1157 H 0 0 0 0 0 0 -2.7991 1.2814 1.1742 H 0 0 0 0 0 0 -3.0746 1.0670 -0.5677 H 0 0 0 0 0 0 -2.7529 -1.8740 -0.5640 H 0 0 0 0 0 0 -4.9143 0.3652 0.7158 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 7 1 0 0 0 1 14 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 15 1 0 0 0 3 5 1 0 0 0 3 9 1 0 0 0 3 19 1 0 0 0 4 6 2 0 0 0 4 10 1 0 0 0 5 11 1 0 0 0 5 13 1 0 0 0 5 21 1 0 0 0 7 16 1 0 0 0 7 17 1 0 0 0 8 20 1 0 0 0 9 22 1 0 0 0 10 18 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 M END > SPH1-044-805 > (RJC 00577) MayBridge > (RJC 00577) RJC 00577 > (RJC 00577) 24 > (RJC 00577) 24SPH1-044-805 MayBridge 25SPH1-006-203 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (RJC 00577) RO5: 0 RO3: 0 LeadLike: 0 > (RJC 00577) RJC 00577 > (RJC 00577) HTS Compound > (RJC 00577) HTS prices are dependant on quantity and sample size.A representative example i > (RJC 00577) 2-amino-3,4,5,6-tetrahydroxyhexanoic acid > STRUCTURE # 45052 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.685505 $$$$ 35SPH1-179-390 CONCORD 4.0.7 3D 1.00000 ... 32 34 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3200 N 0 0 0 0 0 0 1.3311 0.0000 1.7536 C 0 0 0 0 0 0 2.1113 0.0000 0.6642 C 0 0 0 0 0 0 1.2980 0.0000 -0.4382 N 0 0 0 0 0 0 1.7391 0.0000 -1.8404 C 0 0 1 0 0 0 2.6335 1.2249 -2.1072 C 0 0 1 0 0 0 3.7002 0.6787 -3.0743 C 0 0 1 0 0 0 3.3379 -0.8078 -3.2482 C 0 0 2 0 0 0 2.5696 -1.1374 -2.0881 O 0 0 0 0 0 0 4.5860 -1.6817 -3.3639 C 0 0 0 0 0 0 5.3359 -1.2914 -4.5173 O 0 0 0 0 0 0 3.6500 1.3649 -4.3279 O 0 0 0 0 0 0 1.8873 2.2858 -2.7095 O 0 0 0 0 0 0 3.4763 0.0000 0.7817 N 0 0 0 0 0 0 4.0643 0.0000 1.9747 C 0 0 0 0 0 0 5.3126 0.0000 2.0395 O 0 0 0 0 0 0 3.3559 0.0000 3.1003 N 0 0 0 0 0 0 1.9860 0.0000 3.0808 C 0 0 0 0 0 0 1.0729 0.0000 4.5266 S 0 0 0 0 0 0 -0.8773 0.0000 -0.6298 H 0 0 0 0 0 0 3.8378 0.0000 3.9879 H 0 0 0 0 0 0 4.0460 0.0000 -0.0521 H 0 0 0 0 0 0 0.8974 0.0000 -2.5298 H 0 0 0 0 0 0 2.7753 -0.9790 -4.1636 H 0 0 0 0 0 0 4.6973 0.7876 -2.6528 H 0 0 0 0 0 0 3.0874 1.5864 -1.1869 H 0 0 0 0 0 0 1.9421 3.0950 -2.1773 H 0 0 0 0 0 0 5.1992 -1.5580 -2.4737 H 0 0 0 0 0 0 4.2910 -2.7246 -3.4590 H 0 0 0 0 0 0 4.5041 1.7763 -4.5334 H 0 0 0 0 0 0 6.1349 -1.8333 -4.6122 H 0 0 0 0 0 0 1 2 2 0 0 0 1 5 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 25 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 32 1 0 0 0 13 31 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 M END > SPH1-179-390 > (NSC108597) NationalCancerInstitute > (NSC108597) NSC108597 > (NSC108597) 35 > (NSC108597) 35SPH1-179-390 NationalCancerInstitute > (NSC108597) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.685421 $$$$ 35SPH1-043-444 CONCORD 4.0.7 3D 1.00000 ... 35 36 0 0 1 0 1 -1.2957 0.0000 -0.7753 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.1749 0.0000 2.0445 N 0 0 0 0 0 0 2.3489 0.0000 1.4196 C 0 0 0 0 0 0 3.4062 0.0000 2.0865 O 0 0 0 0 0 0 2.4102 0.0000 0.0209 N 0 0 0 0 0 0 1.3042 0.0000 -0.6995 C 0 0 0 0 0 0 1.3625 0.0000 -2.0682 N 0 0 0 0 0 0 1.1374 0.0000 3.5140 C 0 0 1 0 0 0 0.3603 1.2075 4.0705 C 0 0 0 0 0 0 -0.2544 0.7911 5.4196 C 0 0 1 0 0 0 -0.0698 -0.7368 5.4723 C 0 0 2 0 0 0 0.3603 -1.2075 4.0705 C 0 0 2 0 0 0 1.1963 -2.3649 4.1504 O 0 0 0 0 0 0 -1.3173 -1.3486 5.8101 O 0 0 0 0 0 0 0.4357 1.4845 6.5933 C 0 0 0 0 0 0 0.2677 2.8998 6.4765 O 0 0 0 0 0 0 -0.9397 0.0000 1.8722 H 0 0 0 0 0 0 -1.6069 1.0257 -0.9616 H 0 0 0 0 0 0 -2.0630 -0.5128 -0.1993 H 0 0 0 0 0 0 -1.1507 -0.5128 -1.7238 H 0 0 0 0 0 0 2.2007 0.4761 -2.3695 H 0 0 0 0 0 0 0.5529 0.4761 -2.4397 H 0 0 0 0 0 0 2.1760 0.0000 3.8381 H 0 0 0 0 0 0 -0.4340 1.4768 3.3776 H 0 0 0 0 0 0 1.0454 2.0384 4.2252 H 0 0 0 0 0 0 -1.3032 1.0723 5.4879 H 0 0 0 0 0 0 -0.5048 -1.4353 3.4514 H 0 0 0 0 0 0 0.7154 -0.9770 6.1859 H 0 0 0 0 0 0 0.8208 -3.1007 3.6420 H 0 0 0 0 0 0 -1.2387 -1.8728 6.6225 H 0 0 0 0 0 0 1.4965 1.2433 6.5842 H 0 0 0 0 0 0 -0.0059 1.1428 7.5271 H 0 0 0 0 0 0 0.6983 3.3629 7.2120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 M END > SPH1-043-444 > (NSC321822) NationalCancerInstitute > (NSC321822) NSC321822 > (NSC321822) 35 > (NSC321822) 35SPH1-043-444 NationalCancerInstitute > (NSC321822) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.6854 $$$$ 26SPH1-346-733 CONCORD 4.0.7 3D 1.00000 ... 32 33 0 0 1 0 1 1.3093 0.2017 0.3956 C 0 0 2 0 0 0 1.2041 -0.8546 1.5111 C 0 0 2 0 0 0 -0.1587 0.4451 -0.0008 C 0 0 1 0 0 0 -3.2246 0.3322 0.2134 C 0 0 0 0 0 0 -0.9705 -0.3366 1.0485 C 0 0 1 0 0 0 3.6638 -2.3301 -0.7226 C 0 0 0 0 0 0 4.1573 -0.6243 0.9390 C 0 0 0 0 0 0 -2.2910 -0.8486 0.4750 C 0 0 1 0 0 0 3.0099 -1.2992 0.1929 C 0 0 0 0 0 0 -0.4946 1.8762 0.0059 N 0 0 0 0 0 0 -0.8600 3.0017 -2.0130 N 0 0 0 0 0 0 -0.6845 2.4610 -1.0433 N 0 0 0 0 0 0 -2.9024 -1.7416 1.4097 O 0 0 0 0 0 0 2.2310 -0.3545 -0.5457 O 0 0 0 0 0 0 2.0784 -1.9059 1.0924 O 0 0 0 0 0 0 -4.4604 -0.1469 -0.3234 O 0 0 0 0 0 0 -0.1112 -1.4109 1.4384 O 0 0 0 0 0 0 -1.2417 0.2896 1.8958 H 0 0 0 0 0 0 -0.3663 0.0989 -1.0111 H 0 0 0 0 0 0 1.7128 1.1185 0.8200 H 0 0 0 0 0 0 1.4516 -0.4418 2.4868 H 0 0 0 0 0 0 -2.1013 -1.3747 -0.4584 H 0 0 0 0 0 0 2.8950 -2.8521 -1.2886 H 0 0 0 0 0 0 4.3413 -1.8273 -1.4095 H 0 0 0 0 0 0 4.2215 -3.0462 -0.1225 H 0 0 0 0 0 0 3.7574 0.1286 1.6148 H 0 0 0 0 0 0 4.8263 -0.1508 0.2236 H 0 0 0 0 0 0 4.7064 -1.3697 1.5105 H 0 0 0 0 0 0 -2.7596 1.0116 -0.4979 H 0 0 0 0 0 0 -3.4144 0.8583 1.1466 H 0 0 0 0 0 0 -3.7441 -2.0807 1.0671 H 0 0 0 0 0 0 -5.0711 0.5862 -0.4982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 14 1 0 0 0 1 20 1 0 0 0 2 15 1 0 0 0 2 17 1 0 0 0 2 21 1 0 0 0 3 5 1 0 0 0 3 10 1 0 0 0 3 19 1 0 0 0 4 8 1 0 0 0 4 16 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 8 1 0 0 0 5 17 1 0 0 0 5 18 1 0 0 0 6 9 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 9 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 13 1 0 0 0 8 22 1 0 0 0 9 14 1 0 0 0 9 15 1 0 0 0 10 12 2 0 0 0 11 12 2 0 0 0 13 31 1 0 0 0 16 32 1 0 0 0 M END > SPH1-346-733 > (ST201272) TimTec > (ST201272) ST201272 > (ST201272) 26 > (ST201272) 26SPH1-346-733 TimTec > (ST201272) RO5: NA RO3: NA LeadLike: NA > (ST201272) ST201272 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.685286 $$$$ 35SPH1-219-969 CONCORD 4.0.7 3D 1.00000 ... 34 33 0 0 0 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.5260 C 0 0 0 0 0 0 -1.4406 0.0000 2.0353 C 0 0 0 0 0 0 -1.4406 0.0000 3.5633 C 0 0 0 0 0 0 -0.7203 1.2476 4.0726 C 0 0 0 0 0 0 -0.7203 1.2476 5.6006 C 0 0 0 0 0 0 -2.1609 1.2476 6.1100 C 0 0 0 0 0 0 -2.1609 1.2476 7.6360 C 0 0 0 0 0 0 -0.0084 2.4805 6.1040 C 0 0 0 0 0 0 0.1061 2.6791 7.3378 O 0 0 0 0 0 0 -0.0084 0.0146 6.1040 C 0 0 0 0 0 0 0.1061 -0.1839 7.3378 O 0 0 0 0 0 0 -2.1524 -1.2329 1.5319 C 0 0 0 0 0 0 -2.2670 -1.4315 0.2981 O 0 0 0 0 0 0 -2.1524 1.2329 1.5319 C 0 0 0 0 0 0 -2.2670 1.4315 0.2981 O 0 0 0 0 0 0 0.4684 3.3066 5.2884 O 0 5 0 0 0 0 0.4684 -0.8114 5.2884 O 0 5 0 0 0 0 -2.6293 -2.0590 2.3475 O 0 5 0 0 0 0 -2.6293 2.0590 2.3475 O 0 5 0 0 0 0 1.0257 0.0000 -0.3626 H 0 0 0 0 0 0 -0.5128 -0.8883 -0.3626 H 0 0 0 0 0 0 -0.5128 0.8883 -0.3626 H 0 0 0 0 0 0 0.5128 0.8883 1.8886 H 0 0 0 0 0 0 0.5128 -0.8883 1.8886 H 0 0 0 0 0 0 -0.9277 -0.8883 3.9260 H 0 0 0 0 0 0 -2.4663 0.0000 3.9260 H 0 0 0 0 0 0 -1.2331 2.1359 3.7100 H 0 0 0 0 0 0 0.3054 1.2476 3.7100 H 0 0 0 0 0 0 -2.6738 0.3592 5.7473 H 0 0 0 0 0 0 -2.6738 2.1359 5.7473 H 0 0 0 0 0 0 -3.1866 1.2476 7.9986 H 0 0 0 0 0 0 -1.6480 2.1359 7.9986 H 0 0 0 0 0 0 -1.6480 0.3592 7.9986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 M CHG 1 17 -1 M END > SPH1-219-969 > (NSC16639) NationalCancerInstitute > (NSC16639) NSC16639 > (NSC16639) 35 > (NSC16639) 35SPH1-219-969 NationalCancerInstitute > (NSC16639) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.685231 $$$$ 39SPH1-044-522 CONCORD 4.0.7 3D 1.00000 ... 21 20 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 1.4406 0.0000 -0.5093 C 0 0 1 0 0 0 1.4406 0.0000 -2.0373 C 0 0 1 0 0 0 2.8642 0.0000 -2.5406 C 0 0 0 0 0 0 3.2747 0.9412 -3.2621 O 0 0 0 0 0 0 0.7665 -1.1675 -2.5140 O 0 0 0 0 0 0 2.1147 1.1675 -0.0326 O 0 0 0 0 0 0 0.0000 0.0000 1.5279 C 0 0 2 0 0 0 -1.4236 0.0000 2.0313 C 0 0 0 0 0 0 -1.8341 -0.9412 2.7528 O 0 0 0 0 0 0 0.6741 1.1675 2.0046 O 0 0 0 0 0 0 3.6370 -0.9412 -2.2374 O 0 5 0 0 0 0 -2.1963 0.9412 1.7281 O 0 5 0 0 0 0 -0.5128 -0.8883 -0.3626 H 0 0 0 0 0 0 -0.5128 0.8883 -0.3626 H 0 0 0 0 0 0 0.5128 -0.8883 1.8906 H 0 0 0 0 0 0 1.9535 -0.8883 -0.1466 H 0 0 0 0 0 0 0.6870 1.1900 2.9743 H 0 0 0 0 0 0 0.9277 0.8883 -2.4000 H 0 0 0 0 0 0 2.1276 1.1900 0.9369 H 0 0 0 0 0 0 0.7535 -1.1900 -3.4836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 8 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 6 21 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 16 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 11 18 1 0 0 0 M CHG 1 12 -1 M END > SPH1-044-522 > (1736) PubChem > (1736) 1736 > (1736) 39 > (1736) 39SPH1-044-522 PubChem > (1736) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.685169 $$$$ 8SPH1-160-764 CONCORD 4.0.7 3D 1.00000 ... 55 58 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0004 -0.0403 1.3394 C 0 0 0 0 0 0 1.1745 -0.0405 2.0453 N 0 0 0 0 0 0 2.4180 0.0428 0.0146 N 0 0 0 0 0 0 2.3731 0.0009 1.3833 C 0 0 0 0 0 0 1.3000 0.0445 -0.7057 C 0 0 0 0 0 0 -1.2977 0.0000 -0.7719 C 0 0 1 0 0 0 -2.0699 -1.2627 -0.4732 C 0 0 0 0 0 0 -1.3703 -2.4686 -0.3453 C 0 0 0 0 0 0 -2.0623 1.2502 -0.4762 N 0 3 2 0 0 0 -2.0626 -3.6536 -0.0687 C 0 0 0 0 0 0 -3.4619 -1.2418 -0.3245 C 0 0 0 0 0 0 -3.4545 -3.6327 0.0800 C 0 0 0 0 0 0 -4.1541 -2.4268 -0.0478 C 0 0 0 0 0 0 3.8314 0.0001 2.2763 S 0 0 0 0 0 0 -1.1917 -0.0819 2.0132 O 0 0 0 0 0 0 -1.6331 -4.9432 0.1029 O 0 0 0 0 0 0 1.3458 0.0823 -1.9344 O 0 0 0 0 0 0 -3.8758 -4.9096 0.3426 O 0 0 0 0 0 0 -3.4264 1.1888 -1.0847 C 0 0 0 0 0 0 -4.2427 0.0437 -0.4570 C 0 0 0 0 0 0 -2.7953 -5.7637 -0.0419 C 0 0 0 0 0 0 1.1488 -0.0852 3.5144 C 0 0 0 0 0 0 3.7196 0.0867 -0.6669 C 0 0 0 0 0 0 -0.0082 -2.4891 -0.4909 O 0 0 0 0 0 0 -1.3217 2.4381 -1.0010 C 0 0 0 0 0 0 0.6630 -3.7440 -0.3516 C 0 0 0 0 0 0 4.1958 -1.3360 -0.9459 C 0 0 0 0 0 0 1.1656 -1.5385 3.9795 C 0 0 0 0 0 0 -0.9801 0.0000 -1.8125 H 0 0 0 0 0 0 -2.9101 -6.1060 -1.0682 H 0 0 0 0 0 0 -2.7400 -6.6414 0.5986 H 0 0 0 0 0 0 -3.3383 1.0257 -2.1568 H 0 0 0 0 0 0 -3.9403 2.1333 -0.9190 H 0 0 0 0 0 0 -4.5987 0.3513 0.5239 H 0 0 0 0 0 0 -5.1319 -0.1356 -1.0578 H 0 0 0 0 0 0 -5.2279 -2.4107 0.0668 H 0 0 0 0 0 0 -2.1372 1.3853 0.5471 H 0 0 0 0 0 0 -1.4780 -0.9974 2.1569 H 0 0 0 0 0 0 4.4441 0.5937 -0.0330 H 0 0 0 0 0 0 3.6192 0.6262 -1.6062 H 0 0 0 0 0 0 0.2451 0.4009 3.8762 H 0 0 0 0 0 0 2.0213 0.4317 3.9082 H 0 0 0 0 0 0 1.1465 -1.5715 5.0668 H 0 0 0 0 0 0 2.0692 -2.0246 3.6176 H 0 0 0 0 0 0 0.2931 -2.0555 3.5856 H 0 0 0 0 0 0 5.1592 -1.3036 -1.4504 H 0 0 0 0 0 0 3.4715 -1.8431 -1.5799 H 0 0 0 0 0 0 4.2963 -1.8757 -0.0067 H 0 0 0 0 0 0 -1.2125 2.3498 -2.0799 H 0 0 0 0 0 0 -0.3376 2.4849 -0.5395 H 0 0 0 0 0 0 -1.8761 3.3442 -0.7656 H 0 0 0 0 0 0 1.7323 -3.6010 -0.4928 H 0 0 0 0 0 0 0.4790 -4.1453 0.6427 H 0 0 0 0 0 0 0.2884 -4.4406 -1.0988 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 7 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 5 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 24 1 0 0 0 5 15 2 0 0 0 6 18 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 11 1 0 0 0 9 25 1 0 0 0 10 20 1 0 0 0 10 26 1 0 0 0 10 38 1 0 0 0 11 13 2 0 0 0 11 17 1 0 0 0 12 14 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 37 1 0 0 0 16 39 1 0 0 0 17 22 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 29 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 28 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M CHG 1 10 1 M END > SPH1-160-764 > (STOCK1N-44558) InterBioScreen > (STOCK1N-44558) STOCK1N-44558 > (STOCK1N-44558) 8 > (STOCK1N-44558) 8SPH1-160-764 InterBioScreen > (STOCK1N-44558) RO5: 1 RO3: 0 LeadLike: 1 > (STOCK1N-44558) STOCK1N-44558 > (STOCK1N-44558) DNC > (STOCK1N-44558) InterBioScreen > (STOCK1N-44558) 1 > (STOCK1N-44558) 8 > (STOCK1N-44558) 4 > (STOCK1N-44558) -1.580000000000000e-001 > (STOCK1N-44558) 4 > (STOCK1N-44558) 8.212000000000002e+001 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.685013 $$$$ 25SPH1-019-062 CONCORD 4.0.7 3D 1.00000 ... 30 31 0 0 1 0 1 0.4086 0.8989 3.2297 O 0 0 0 0 0 0 -0.1034 0.2550 2.0601 C 0 0 2 0 0 0 0.0524 1.1438 0.8123 C 0 0 2 0 0 0 -1.6341 0.0999 2.1254 C 0 0 2 0 0 0 -1.0381 0.7863 -0.0408 O 0 0 0 0 0 0 1.3270 0.8456 0.1437 N 0 0 0 0 0 0 -1.9570 -1.2794 2.3209 O 0 0 0 0 0 0 -2.1958 0.5615 0.7679 C 0 0 1 0 0 0 2.2131 1.8190 -0.0465 C 0 0 0 0 0 0 1.5886 -0.4319 -0.2764 C 0 0 0 0 0 0 -3.1202 -0.4879 0.1523 C 0 0 0 0 0 0 1.9454 2.9745 0.3479 O 0 0 0 0 0 0 3.3775 1.5905 -0.6472 N 0 0 0 0 0 0 2.7462 -0.7187 -0.8874 C 0 0 0 0 0 0 -4.2392 -0.7030 1.0163 O 0 0 0 0 0 0 3.7154 0.3818 -1.0871 C 0 0 0 0 0 0 3.0239 -1.9907 -1.3137 O 0 0 0 0 0 0 4.7960 0.1852 -1.6408 O 0 0 0 0 0 0 -0.0272 2.1918 1.0934 H 0 0 0 0 0 0 -2.7985 1.4619 0.8669 H 0 0 0 0 0 0 0.3897 -0.7059 1.9295 H 0 0 0 0 0 0 -2.0243 0.7447 2.9100 H 0 0 0 0 0 0 1.0833 0.3513 3.6609 H 0 0 0 0 0 0 4.0236 2.3567 -0.7727 H 0 0 0 0 0 0 0.8586 -1.2112 -0.1144 H 0 0 0 0 0 0 -2.4755 -1.4035 3.1312 H 0 0 0 0 0 0 -2.5756 -1.4211 0.0251 H 0 0 0 0 0 0 -3.4718 -0.1381 -0.8161 H 0 0 0 0 0 0 -4.8418 -1.3667 0.6459 H 0 0 0 0 0 0 3.8969 -2.0337 -1.7341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 3 19 1 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 4 22 1 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 7 26 1 0 0 0 8 11 1 0 0 0 8 20 1 0 0 0 9 12 2 0 0 0 9 13 1 0 0 0 10 14 2 0 0 0 10 25 1 0 0 0 11 15 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 13 16 1 0 0 0 13 24 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 15 29 1 0 0 0 16 18 2 0 0 0 17 30 1 0 0 0 M END > SPH1-019-062 > (R278750) Sigma_Aldrich_Family > (R278750) R278750 > (R278750) 25 > (R278750) 25SPH1-019-062 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (R278750) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2000 SIGMA-ALDRICH CO. > SALOR > R278750 > > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.684864 $$$$ 26SPH1-161-103 CONCORD 4.0.7 3D 1.00000 ... 30 30 0 0 1 0 1 0.4234 0.5395 1.1423 C 0 0 0 0 0 0 1.0365 1.5664 0.2706 C 0 0 0 0 0 0 2.1965 3.5090 -1.3786 C 0 0 0 0 0 0 -1.4893 -0.7309 1.9250 C 0 0 1 0 0 0 2.4085 1.8300 0.3580 C 0 0 0 0 0 0 -2.9685 -0.8194 1.6348 C 0 0 0 0 0 0 0.8244 3.2454 -1.4660 C 0 0 0 0 0 0 4.5801 1.4412 1.3039 C 0 0 0 0 0 0 2.9886 2.8014 -0.4666 C 0 0 0 0 0 0 0.2445 2.2741 -0.6414 C 0 0 0 0 0 0 -0.8352 -2.0851 1.6547 C 0 0 0 0 0 0 5.1654 0.6759 2.2206 F 0 0 0 0 0 0 -3.8446 -0.5776 2.5920 O 0 0 0 0 0 0 5.1302 1.2089 0.1154 F 0 0 0 0 0 0 -3.3539 -1.1147 0.5156 O 0 0 0 0 0 0 -1.4277 -3.0773 2.4969 O 0 0 0 0 0 0 1.1193 -0.0823 1.9435 O 0 0 0 0 0 0 3.1838 1.1375 1.2504 O 0 0 0 0 0 0 -0.8802 0.2890 1.0593 N 0 0 0 0 0 0 2.6440 4.2584 -2.0147 H 0 0 0 0 0 0 0.2135 3.7914 -2.1695 H 0 0 0 0 0 0 -0.8140 2.0707 -0.7088 H 0 0 0 0 0 0 4.0471 3.0048 -0.3992 H 0 0 0 0 0 0 -1.4516 0.7996 0.4013 H 0 0 0 0 0 0 4.7136 2.4884 1.5667 H 0 0 0 0 0 0 -1.3400 -0.4578 2.9675 H 0 0 0 0 0 0 0.2306 -2.0213 1.8638 H 0 0 0 0 0 0 -0.9846 -2.3583 0.6122 H 0 0 0 0 0 0 -4.7336 -0.6826 2.2183 H 0 0 0 0 0 0 -1.0280 -3.9475 2.3431 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 2 0 0 0 1 19 1 0 0 0 2 5 2 0 0 0 2 10 1 0 0 0 3 7 1 0 0 0 3 9 2 0 0 0 3 20 1 0 0 0 4 6 1 0 0 0 4 11 1 0 0 0 4 19 1 0 0 0 4 26 1 0 0 0 5 9 1 0 0 0 5 18 1 0 0 0 6 13 1 0 0 0 6 15 2 0 0 0 7 10 2 0 0 0 7 21 1 0 0 0 8 12 1 0 0 0 8 14 1 0 0 0 8 18 1 0 0 0 8 25 1 0 0 0 9 23 1 0 0 0 10 22 1 0 0 0 11 16 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 13 29 1 0 0 0 16 30 1 0 0 0 19 24 1 0 0 0 M END > SPH1-161-103 > (T3066732) TimTec > (T3066732) T3066732 > (T3066732) 26 > (T3066732) 26SPH1-161-103 TimTec > (T3066732) RO5: 1 RO3: 0 LeadLike: 1 > (T3066732) T3066732 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.684767 $$$$ 9SPH1-229-869 CONCORD 4.0.7 3D 1.00000 ... 36 38 0 0 0 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.4115 0.0000 -0.4449 C 0 0 0 0 0 0 2.1642 0.0000 0.6393 N 0 0 0 0 0 0 1.2914 0.0000 1.7972 N 0 0 0 0 0 0 1.8901 0.0000 -1.8454 C 0 0 0 0 0 0 -1.2329 0.0000 2.2117 C 0 0 0 0 0 0 2.1165 1.2124 -2.5078 C 0 0 0 0 0 0 2.5692 1.2124 -3.8326 C 0 0 0 0 0 0 -1.1048 0.0000 -0.8101 O 0 0 0 0 0 0 2.1165 -1.2124 -2.5078 C 0 0 0 0 0 0 2.7956 0.0000 -4.4949 C 0 0 0 0 0 0 2.5692 -1.2124 -3.8326 C 0 0 0 0 0 0 -2.1249 -0.8539 1.7179 F 0 0 0 0 0 0 -1.7567 1.2221 2.2388 F 0 0 0 0 0 0 -0.9029 -0.3684 3.4463 F 0 0 0 0 0 0 1.8949 2.3988 -1.8596 O 0 0 0 0 0 0 2.7907 2.3988 -4.4807 O 0 0 0 0 0 0 -0.9191 -0.2106 -2.1509 C 0 0 0 0 0 0 3.2386 0.0000 -5.7913 O 0 0 0 0 0 0 -0.8403 -1.5162 -2.6502 C 0 0 0 0 0 0 -0.8081 0.8797 -3.0221 C 0 0 0 0 0 0 -0.6506 -1.7315 -4.0204 C 0 0 0 0 0 0 -0.6183 0.6644 -4.3923 C 0 0 0 0 0 0 -0.5396 -0.6412 -4.8914 C 0 0 0 0 0 0 1.5824 0.0000 2.7644 H 0 0 0 0 0 0 2.7438 -2.1477 -4.3435 H 0 0 0 0 0 0 1.9418 -2.1477 -1.9968 H 0 0 0 0 0 0 -0.3933 -0.8073 -5.9485 H 0 0 0 0 0 0 -0.5327 1.5056 -5.0643 H 0 0 0 0 0 0 -0.8689 1.8869 -2.6370 H 0 0 0 0 0 0 -0.9260 -2.3573 -1.9782 H 0 0 0 0 0 0 -0.5899 -2.7387 -4.4055 H 0 0 0 0 0 0 2.0924 3.1527 -2.4372 H 0 0 0 0 0 0 3.1006 2.2471 -5.3873 H 0 0 0 0 0 0 3.3510 -0.9055 -6.1203 H 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 10 1 0 0 0 2 5 1 0 0 0 2 7 1 0 0 0 3 4 2 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 26 1 0 0 0 6 8 2 0 0 0 6 11 1 0 0 0 7 14 1 0 0 0 7 15 1 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 12 2 0 0 0 9 18 1 0 0 0 10 19 1 0 0 0 11 13 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 27 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 20 36 1 0 0 0 21 23 1 0 0 0 21 32 1 0 0 0 22 24 2 0 0 0 22 31 1 0 0 0 23 25 2 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 29 1 0 0 0 M END > SPH1-229-869 > (6646991) ChemBridge > (6646991) 6646991 > (6646991) 9 > (6646991) 9SPH1-229-869 ChemBridge > (6646991) RO5: 1 RO3: 0 LeadLike: 1 > (6646991) 6646991 > (6646991) 3 > (6646991) 3.510000000000000e+000 > (6646991) ChemBridge > (6646991) 9.860000000000002e+001 > (6646991) 5 > (6646991) 4 > (6646991) -4.186000000000000e+000 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.684747 $$$$ 25SPH1-197-575 CONCORD 4.0.7 3D 1.00000 ... 30 29 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 -0.5757 -1.4118 -0.1002 C 0 0 2 0 0 0 3.6015 1.2476 -0.5093 C 0 0 2 0 0 0 2.1609 1.2476 0.0000 C 0 0 1 0 0 0 1.4406 0.0000 -0.5093 C 0 0 0 0 0 0 2.1609 1.2476 1.4300 O 0 0 0 0 0 0 1.4406 0.0000 -1.9393 O 0 0 0 0 0 0 -0.6038 -1.8476 -1.5645 C 0 0 0 0 0 0 -1.4423 -2.9975 -1.7035 O 0 0 0 0 0 0 4.3218 2.4952 0.0000 C 0 0 0 0 0 0 5.6700 2.4952 -0.4766 O 0 0 0 0 0 0 3.6015 1.2476 -1.9393 O 0 0 0 0 0 0 -0.0233 0.4285 1.3640 O 0 0 0 0 0 0 -1.9053 -1.4229 0.4261 O 0 0 0 0 0 0 -0.5980 0.6792 -0.6037 H 0 0 0 0 0 0 1.9535 -0.8883 -0.1466 H 0 0 0 0 0 0 0.0461 -2.0983 0.4706 H 0 0 0 0 0 0 -0.9293 0.4368 1.7104 H 0 0 0 0 0 0 1.6480 2.1359 -0.3626 H 0 0 0 0 0 0 2.3461 0.0000 -2.2869 H 0 0 0 0 0 0 0.4051 -2.0931 -1.8893 H 0 0 0 0 0 0 -0.9948 -1.0375 -2.1766 H 0 0 0 0 0 0 -2.2926 -2.3106 0.3732 H 0 0 0 0 0 0 4.1144 0.3592 -0.1466 H 0 0 0 0 0 0 2.6137 2.0318 1.7776 H 0 0 0 0 0 0 -1.4761 -3.2936 -2.6266 H 0 0 0 0 0 0 4.3218 2.4952 1.0880 H 0 0 0 0 0 0 3.8089 3.3835 -0.3626 H 0 0 0 0 0 0 4.5071 1.2476 -2.2869 H 0 0 0 0 0 0 6.1487 3.2794 -0.1656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 13 1 0 0 0 1 15 1 0 0 0 2 8 1 0 0 0 2 14 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 12 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 5 7 1 0 0 0 5 16 1 0 0 0 6 25 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 30 1 0 0 0 12 29 1 0 0 0 13 18 1 0 0 0 14 23 1 0 0 0 M END > SPH1-197-575 > (P8295) Sigma_Aldrich_Family > (P8295) P8295 > (P8295) 25 > (P8295) 25SPH1-197-575 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (P8295) RO5: 0 RO3: 0 LeadLike: 0 > (C) 2004 SIGMA-ALDRICH CO. > P8295 > P8295 > SIGMA > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.684574 $$$$ 28SPH1-111-881 CONCORD 4.0.7 3D 1.00000 ... 45 47 0 0 1 0 1 -0.7371 -1.1960 -0.5109 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0.0000 0.0000 1.4950 C 0 0 0 0 0 0 0.6433 1.2903 2.0358 C 0 0 0 0 0 0 1.9221 1.6581 1.3220 C 0 0 0 0 0 0 2.7567 2.6278 1.8906 C 0 0 0 0 0 0 3.9484 2.9882 1.2503 C 0 0 0 0 0 0 4.3055 2.3789 0.0415 C 0 0 0 0 0 0 3.4710 1.4092 -0.5270 C 0 0 0 0 0 0 2.2792 1.0489 0.1132 C 0 0 0 0 0 0 1.3999 0.0000 -0.5244 C 0 0 2 0 0 0 1.3844 0.1899 -2.0405 C 0 0 0 0 0 0 2.0316 -1.0203 -2.7122 C 0 0 1 0 0 0 2.2675 -0.7166 -4.1909 C 0 0 0 0 0 0 2.7945 -1.7839 -4.7841 F 0 0 0 0 0 0 1.1099 -0.4131 -4.7714 F 0 0 0 0 0 0 3.1033 0.3116 -4.3045 F 0 0 0 0 0 0 3.2816 -1.3052 -2.0788 O 0 0 0 0 0 0 3.8204 0.8130 -1.7099 O 0 0 0 0 0 0 5.0631 1.1886 -2.3096 C 0 0 0 0 0 0 5.5022 2.9064 -0.3665 O 0 0 0 0 0 0 6.0635 3.5380 0.7871 C 0 0 0 0 0 0 4.9269 3.8882 1.5811 O 0 0 0 0 0 0 -0.7371 1.1960 -0.5109 C 0 0 0 0 0 0 6.7253 2.8613 1.3237 H 0 0 0 0 0 0 6.6387 4.4198 0.5125 H 0 0 0 0 0 0 2.4812 3.0978 2.8231 H 0 0 0 0 0 0 -0.0662 2.1104 1.9488 H 0 0 0 0 0 0 0.8449 1.1741 3.0987 H 0 0 0 0 0 0 0.5562 -0.8620 1.8572 H 0 0 0 0 0 0 -1.0232 -0.0745 1.8572 H 0 0 0 0 0 0 1.8437 -0.9842 -0.3898 H 0 0 0 0 0 0 -0.2414 -2.1016 -0.1673 H 0 0 0 0 0 0 -0.7470 -1.1785 -1.5987 H 0 0 0 0 0 0 -1.7592 -1.1785 -0.1386 H 0 0 0 0 0 0 -0.0257 1.9785 -0.7668 H 0 0 0 0 0 0 -1.3067 0.9202 -1.3959 H 0 0 0 0 0 0 -1.4153 1.5599 0.2580 H 0 0 0 0 0 0 0.3565 0.2883 -2.3831 H 0 0 0 0 0 0 1.9406 1.0886 -2.2991 H 0 0 0 0 0 0 5.2006 0.6350 -3.2361 H 0 0 0 0 0 0 5.0552 2.2556 -2.5225 H 0 0 0 0 0 0 5.8788 0.9610 -1.6267 H 0 0 0 0 0 0 1.3732 -1.8816 -2.6193 H 0 0 0 0 0 0 3.7123 -2.0716 -2.4887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 26 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M CHG 1 2 1 M END > SPH1-111-881 > (PHAR014680) Ambinter > (PHAR014680) PHAR014680 > (PHAR014680) 28 > (PHAR014680) 28SPH1-111-881 Ambinter 28SPH1-111-882 Ambinter 28SPH1-111-883 Ambinter 28SPH1-111-884 Ambinter 38SPH1-009-743 Pharmeks 38SPH1-009-744 Pharmeks 38SPH1-009-745 Pharmeks 38SPH1-009-746 Pharmeks > (PHAR014680) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.684447 $$$$ 25SPH1-185-632 CONCORD 4.0.7 3D 1.00000 ... 41 42 0 0 1 0 1 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0.0000 0.0000 1.4299 C 0 0 2 0 0 0 0.6675 -1.2652 2.0001 C 0 0 1 0 0 0 2.0842 -1.4426 1.4230 C 0 0 2 0 0 0 2.1059 -1.2652 -0.1065 C 0 0 1 0 0 0 1.3318 0.0000 -0.5206 C 0 0 1 0 0 0 2.5640 -2.7493 1.7506 O 0 0 0 0 0 0 0.7506 -1.1520 3.4232 O 0 0 0 0 0 0 3.4615 -1.1521 -0.5473 O 0 0 0 0 0 0 -1.4321 0.1128 1.9507 C 0 0 0 0 0 0 -1.4179 0.1516 3.3801 O 0 0 0 0 0 0 1.2777 0.0709 -1.9478 O 0 0 0 0 0 0 1.9180 1.2466 -2.4504 C 0 0 2 0 0 0 1.4290 1.5423 -3.8804 C 0 0 2 0 0 0 2.0953 2.6877 -4.4179 O 0 0 0 0 0 0 3.4622 2.6084 -4.3701 C 0 0 0 0 0 0 4.1622 1.8787 -3.4908 C 0 0 0 0 0 0 3.4462 1.0573 -2.4454 C 0 0 1 0 0 0 3.9527 1.4062 -1.1544 O 0 0 0 0 0 0 -0.0819 1.7705 -3.8788 C 0 0 0 0 0 0 -0.7190 0.7491 -4.6507 O 0 0 0 0 0 0 0.5092 0.8870 1.8007 H 0 0 0 0 0 0 1.8591 0.8775 -0.1523 H 0 0 0 0 0 0 0.0653 -2.1340 1.7430 H 0 0 0 0 0 0 2.7487 -0.7102 1.8767 H 0 0 0 0 0 0 1.6470 -2.1341 -0.5737 H 0 0 0 0 0 0 -2.0081 -0.7477 1.6169 H 0 0 0 0 0 0 -1.8865 1.0241 1.5676 H 0 0 0 0 0 0 3.6871 -1.8658 -1.1644 H 0 0 0 0 0 0 3.3640 -2.6990 2.2968 H 0 0 0 0 0 0 0.2581 -1.8657 3.8580 H 0 0 0 0 0 0 -2.3178 0.2233 3.7348 H 0 0 0 0 0 0 1.6419 2.0630 -1.7864 H 0 0 0 0 0 0 4.0194 3.1789 -5.0983 H 0 0 0 0 0 0 5.2415 1.8780 -3.5299 H 0 0 0 0 0 0 1.6019 0.6782 -4.5185 H 0 0 0 0 0 0 3.6721 0.0055 -2.6075 H 0 0 0 0 0 0 -0.4527 1.7368 -2.8565 H 0 0 0 0 0 0 -0.3022 2.7435 -4.3127 H 0 0 0 0 0 0 4.3722 0.6429 -0.7276 H 0 0 0 0 0 0 -1.6809 0.8729 -4.6646 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 26 1 0 0 0 6 12 1 0 0 0 6 23 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 41 1 0 0 0 M END > SPH1-185-632 > (471135) Sigma_Aldrich_Family > (471135) 471135 > (471135) 25 > (471135) 25SPH1-185-632 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (471135) RO5: 0 RO3: 0 LeadLike: 0 > (C) 2004 SIGMA-ALDRICH CO. > 471135 > 47,113-5 > ALDRICH > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.684176 $$$$ 33SPH1-007-183 CONCORD 4.0.7 3D 1.00000 ... 38 39 0 0 1 0 1 -2.4367 2.2883 -1.7720 C 0 0 0 0 0 0 -1.7971 1.0969 -1.3069 O 0 0 0 0 0 0 -0.7104 1.2281 -0.5166 C 0 0 0 0 0 0 -0.3025 2.3389 -0.2199 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0.0000 0.0000 1.5399 C 0 0 0 0 0 0 1.4120 -1.0841 1.9213 S 0 0 0 0 0 0 2.1428 -1.0515 0.2548 C 0 0 1 0 0 0 1.3984 0.0000 -0.4529 N 0 0 0 0 0 0 1.9109 0.8239 -1.3625 C 0 0 0 0 0 0 3.0788 1.2500 -1.2323 O 0 0 0 0 0 0 1.1807 1.1946 -2.4105 N 0 0 0 0 0 0 1.6467 2.2160 -3.2717 C 0 0 0 0 0 0 1.3183 3.5524 -3.0144 C 0 0 0 0 0 0 1.7793 4.5631 -3.8666 C 0 0 0 0 0 0 2.5687 4.2374 -4.9760 C 0 0 0 0 0 0 2.8971 2.9010 -5.2332 C 0 0 0 0 0 0 2.4362 1.8903 -4.3811 C 0 0 0 0 0 0 3.1417 5.4935 -6.0350 Cl 0 0 0 0 0 0 3.6226 -0.7548 0.2995 C 0 0 0 0 0 0 4.0171 0.2372 0.8362 O 0 0 0 0 0 0 4.5000 -1.6103 -0.2667 O 0 0 0 0 0 0 5.8915 -1.2873 -0.1993 C 0 0 0 0 0 0 0.1436 1.0011 1.9409 H 0 0 0 0 0 0 -0.9302 -0.3970 1.9409 H 0 0 0 0 0 0 2.0513 -2.0143 -0.2436 H 0 0 0 0 0 0 -0.5119 -0.8849 -0.3722 H 0 0 0 0 0 0 0.2937 0.7469 -2.5916 H 0 0 0 0 0 0 -3.2901 2.0232 -2.3926 H 0 0 0 0 0 0 -2.7758 2.8741 -0.9202 H 0 0 0 0 0 0 -1.7308 2.8741 -2.3571 H 0 0 0 0 0 0 0.7093 3.8037 -2.1587 H 0 0 0 0 0 0 1.5259 5.5940 -3.6681 H 0 0 0 0 0 0 3.5062 2.6497 -6.0890 H 0 0 0 0 0 0 2.6895 0.8594 -4.5796 H 0 0 0 0 0 0 6.4687 -2.0647 -0.6952 H 0 0 0 0 0 0 6.0669 -0.3341 -0.6938 H 0 0 0 0 0 0 6.1974 -1.2172 0.8423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > SPH1-007-183 > (4J-900) KeyOrganics > (4J-900) 4J-900 > (4J-900) 33 > (4J-900) 33SPH1-007-183 KeyOrganics 33SPH1-007-184 KeyOrganics 33SPH1-007-185 KeyOrganics 33SPH1-007-186 KeyOrganics > (4J-900) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.683969 $$$$ 35SPH1-068-245 CONCORD 4.0.7 3D 1.00000 ... 38 40 0 0 1 0 1 -2.4270 -2.1915 -1.9025 C 0 0 0 0 0 0 -1.6493 -0.9983 -1.4010 C 0 0 0 0 0 0 -1.8864 0.0919 -1.8286 O 0 0 0 0 0 0 -0.6861 -1.1634 -0.4696 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 1.5399 C 0 0 1 0 0 0 0.9170 0.9680 2.0562 O 0 0 0 0 0 0 2.2325 0.7871 1.5254 C 0 0 0 0 0 0 2.2512 0.9685 0.1071 O 0 0 0 0 0 0 1.4356 0.0000 -0.5572 C 0 0 2 0 0 0 1.4118 0.2806 -2.0591 C 0 0 1 0 0 0 2.8147 0.2060 -2.6899 C 0 0 0 0 0 0 2.6895 -0.4196 -3.9697 O 0 0 0 0 0 0 1.2929 -0.6999 -4.0961 C 0 0 0 0 0 0 0.7131 -0.7310 -2.7893 O 0 0 0 0 0 0 -1.4076 0.2851 2.0615 C 0 0 1 0 0 0 -2.3484 -0.9226 1.8950 C 0 0 0 0 0 0 -3.1757 -1.0002 3.0588 O 0 0 0 0 0 0 -2.7547 0.0985 3.8715 C 0 0 0 0 0 0 -1.4329 0.4772 3.4784 O 0 0 0 0 0 0 2.5866 -0.2129 1.7666 H 0 0 0 0 0 0 2.9120 1.4986 1.9900 H 0 0 0 0 0 0 1.8746 -0.9899 -0.4520 H 0 0 0 0 0 0 0.2568 -0.9898 1.9113 H 0 0 0 0 0 0 -0.5220 0.8851 -0.3573 H 0 0 0 0 0 0 -1.7595 1.1605 1.5197 H 0 0 0 0 0 0 -3.4312 0.9378 3.7248 H 0 0 0 0 0 0 -2.7494 -0.2046 4.9163 H 0 0 0 0 0 0 -1.7577 -1.8322 1.8086 H 0 0 0 0 0 0 -2.9723 -0.7768 1.0156 H 0 0 0 0 0 0 0.9579 1.2624 -2.1763 H 0 0 0 0 0 0 0.8182 0.0819 -4.6850 H 0 0 0 0 0 0 1.1594 -1.6676 -4.5752 H 0 0 0 0 0 0 3.4653 -0.3925 -2.0558 H 0 0 0 0 0 0 3.2091 1.2121 -2.8152 H 0 0 0 0 0 0 -3.1538 -1.8653 -2.6434 H 0 0 0 0 0 0 -1.7429 -2.9060 -2.3556 H 0 0 0 0 0 0 -2.9446 -2.6632 -1.0697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 M END > SPH1-068-245 > (NSC403964) NationalCancerInstitute > (NSC403964) NSC403964 > (NSC403964) 35 > (NSC403964) 35SPH1-068-245 NationalCancerInstitute > (NSC403964) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.683949 $$$$ 25SPH1-108-716 CONCORD 4.0.7 3D 1.00000 ... 34 35 0 0 1 0 1 0.4325 -3.0363 -0.1207 O 0 0 0 0 0 0 0.1860 -1.6397 -0.3037 C 0 0 2 0 0 0 1.2143 -0.7807 0.4553 C 0 0 2 0 0 0 -1.1251 -1.2040 0.3766 C 0 0 2 0 0 0 0.5186 0.4205 0.7985 O 0 0 0 0 0 0 2.3481 -0.4657 -0.4257 N 0 0 0 0 0 0 -2.1011 -0.9174 -0.6285 O 0 0 0 0 0 0 -0.8215 0.0828 1.1659 C 0 0 1 0 0 0 3.5782 -0.8163 -0.0612 C 0 0 0 0 0 0 2.1221 0.1846 -1.6101 C 0 0 0 0 0 0 -2.7214 -2.2255 -1.2360 P 0 0 0 0 0 0 -1.8017 1.2027 0.8198 C 0 0 0 0 0 0 3.7523 -1.4086 1.0257 O 0 0 0 0 0 0 4.6258 -0.5466 -0.8347 N 0 0 0 0 0 0 3.1423 0.4806 -2.4269 C 0 0 0 0 0 0 -3.3097 -3.0347 -0.1591 O 0 0 0 0 0 0 -3.8369 -1.8433 -2.2725 O 0 0 0 0 0 0 -1.5978 -3.0513 -1.9572 O 0 0 0 0 0 0 -1.5243 2.3468 1.6314 O 0 0 0 0 0 0 4.5021 0.0810 -2.0009 C 0 0 0 0 0 0 5.4843 0.3209 -2.7014 O 0 0 0 0 0 0 1.5296 -1.2959 1.3602 H 0 0 0 0 0 0 -0.9182 -0.0707 2.2386 H 0 0 0 0 0 0 -1.4418 -1.9805 1.0696 H 0 0 0 0 0 0 0.1799 -1.4083 -1.3667 H 0 0 0 0 0 0 0.5424 -3.4846 -0.9739 H 0 0 0 0 0 0 5.5458 -0.8273 -0.5265 H 0 0 0 0 0 0 2.9779 0.9928 -3.3633 H 0 0 0 0 0 0 1.1153 0.4604 -1.8872 H 0 0 0 0 0 0 -2.8190 0.8645 1.0053 H 0 0 0 0 0 0 -1.6935 1.4679 -0.2299 H 0 0 0 0 0 0 -2.1351 3.0728 1.4294 H 0 0 0 0 0 0 -4.2047 -2.6649 -2.6336 H 0 0 0 0 0 0 -2.0032 -3.8527 -2.3237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 3 22 1 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 4 24 1 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 6 10 1 0 0 0 7 11 1 0 0 0 8 12 1 0 0 0 8 23 1 0 0 0 9 13 2 0 0 0 9 14 1 0 0 0 10 15 2 0 0 0 10 29 1 0 0 0 11 16 2 0 0 0 11 17 1 0 0 0 11 18 1 0 0 0 12 19 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 14 20 1 0 0 0 14 27 1 0 0 0 15 20 1 0 0 0 15 28 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 M END > SPH1-108-716 > (U1126) Sigma_Aldrich_Family > (U1126) U1126 > (U1126) 25 > (U1126) 25SPH1-108-716 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (U1126) RO5: 0 RO3: 0 LeadLike: 0 > (C) 2000 SIGMA-ALDRICH CO. > SIGMA > U1126 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.683699 $$$$ 35SPH1-241-942 CONCORD 4.0.7 3D 1.00000 ... 33 35 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3200 N 0 0 0 0 0 0 1.3311 0.0000 1.7536 C 0 0 0 0 0 0 1.9817 0.0000 3.0829 C 0 0 0 0 0 0 3.3001 0.0000 3.1484 N 0 0 0 0 0 0 4.0656 0.0000 1.9763 C 0 0 0 0 0 0 5.3134 0.0000 2.0508 O 0 0 0 0 0 0 3.4761 0.0000 0.7841 N 0 0 0 0 0 0 2.1113 0.0000 0.6642 C 0 0 0 0 0 0 1.2980 0.0000 -0.4382 N 0 0 0 0 0 0 1.7391 0.0000 -1.8404 C 0 0 1 0 0 0 2.6335 1.2249 -2.1072 C 0 0 1 0 0 0 3.7002 0.6787 -3.0743 C 0 0 1 0 0 0 3.3379 -0.8078 -3.2482 C 0 0 2 0 0 0 2.5696 -1.1374 -2.0881 O 0 0 0 0 0 0 4.5860 -1.6817 -3.3639 C 0 0 0 0 0 0 5.3359 -1.2914 -4.5173 O 0 0 0 0 0 0 3.6500 1.3649 -4.3279 O 0 0 0 0 0 0 1.8873 2.2858 -2.7095 O 0 0 0 0 0 0 1.2279 0.0000 4.2269 N 0 0 0 0 0 0 -0.8773 0.0000 -0.6298 H 0 0 0 0 0 0 4.0460 0.0000 -0.0496 H 0 0 0 0 0 0 0.8974 0.0000 -2.5298 H 0 0 0 0 0 0 2.7753 -0.9790 -4.1636 H 0 0 0 0 0 0 4.6973 0.7876 -2.6528 H 0 0 0 0 0 0 3.0874 1.5864 -1.1869 H 0 0 0 0 0 0 1.7312 -0.4761 4.9618 H 0 0 0 0 0 0 0.3540 -0.4761 4.0542 H 0 0 0 0 0 0 1.9421 3.0950 -2.1773 H 0 0 0 0 0 0 5.1992 -1.5580 -2.4737 H 0 0 0 0 0 0 4.2910 -2.7246 -3.4590 H 0 0 0 0 0 0 4.5041 1.7763 -4.5334 H 0 0 0 0 0 0 6.1349 -1.8333 -4.6122 H 0 0 0 0 0 0 1 2 2 0 0 0 1 10 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 9 2 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 33 1 0 0 0 18 32 1 0 0 0 19 29 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 M END > SPH1-241-942 > (NSC12161) NationalCancerInstitute > (NSC12161) NSC12161 > (NSC12161) 35 > (NSC12161) 35SPH1-241-942 NationalCancerInstitute 35SPH1-241-943 NationalCancerInstitute > (NSC12161) RO5: 1 RO3: 0 LeadLike: 0 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.68365 $$$$ 35SPH1-125-283 CONCORD 4.0.7 3D 1.00000 ... 28 29 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.2984 0.0000 2.0503 C 0 0 0 0 0 0 1.3454 0.0000 3.2794 O 0 0 0 0 0 0 2.4129 0.0000 1.3246 N 0 0 0 0 0 0 2.4061 0.0000 -0.0053 C 0 0 0 0 0 0 3.4402 0.0000 -0.6042 O 0 0 0 0 0 0 1.2015 0.0000 -0.7048 O 0 0 0 0 0 0 -1.2989 0.0000 2.1099 C 0 0 1 0 0 0 -1.3544 -1.2249 3.0416 C 0 0 1 0 0 0 -2.0525 -0.6787 4.3009 C 0 0 1 0 0 0 -2.3045 0.8078 3.9879 C 0 0 2 0 0 0 -1.3505 1.1374 2.9750 O 0 0 0 0 0 0 -2.1323 1.6817 5.2295 C 0 0 0 0 0 0 -3.0840 1.2914 6.2229 O 0 0 0 0 0 0 -3.2844 -1.3649 4.5382 O 0 0 0 0 0 0 -2.1112 -2.2858 2.4526 O 0 0 0 0 0 0 3.3021 0.0000 1.8037 H 0 0 0 0 0 0 -0.9371 0.0000 -0.5367 H 0 0 0 0 0 0 -2.1622 0.0000 1.4478 H 0 0 0 0 0 0 -3.3242 0.9790 3.6492 H 0 0 0 0 0 0 -1.4145 -0.7876 5.1755 H 0 0 0 0 0 0 -0.3548 -1.5864 3.2734 H 0 0 0 0 0 0 -1.5806 -3.0950 2.3845 H 0 0 0 0 0 0 -1.1256 1.5580 5.6232 H 0 0 0 0 0 0 -2.2922 2.7246 4.9639 H 0 0 0 0 0 0 -3.2896 -1.7763 5.4167 H 0 0 0 0 0 0 -2.9940 1.8333 7.0224 H 0 0 0 0 0 0 1 2 2 0 0 0 1 8 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 28 1 0 0 0 16 27 1 0 0 0 17 24 1 0 0 0 M END > SPH1-125-283 > (NSC166064) NationalCancerInstitute > (NSC166064) NSC166064 > (NSC166064) 35 > (NSC166064) 35SPH1-125-283 NationalCancerInstitute > (NSC166064) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.68356 $$$$ 25SPH1-105-977 CONCORD 4.0.7 3D 1.00000 ... 43 43 0 0 1 0 1 3.9444 0.5652 -0.0514 C 0 0 0 0 0 0 4.6969 -0.2938 0.3780 O 0 0 0 0 0 0 4.3568 1.3933 -0.9929 O 0 0 0 0 0 0 2.5413 0.6810 0.4944 C 0 0 2 0 0 0 2.4381 -0.3323 1.4980 O 0 0 0 0 0 0 1.5916 0.4356 -0.5460 O 0 0 0 0 0 0 2.3370 2.0698 1.1274 C 0 0 0 0 0 0 3.6479 -1.0839 1.6269 C 0 0 0 0 0 0 0.2539 0.4436 -0.0408 C 0 0 2 0 0 0 0.8897 2.2534 1.6205 C 0 0 2 0 0 0 -0.7252 0.0655 -1.1513 C 0 0 2 0 0 0 -0.1263 1.8141 0.5498 C 0 0 2 0 0 0 0.6724 3.6310 1.9366 O 0 0 0 0 0 0 -1.4591 -1.2186 -0.7679 C 0 0 2 0 0 0 -0.0067 -0.1417 -2.3701 O 0 0 0 0 0 0 -1.4746 1.7531 1.1322 N 0 0 0 0 0 0 -2.4381 -1.5967 -1.8784 C 0 0 0 0 0 0 -2.1776 -1.0114 0.4510 O 0 0 0 0 0 0 -2.4413 2.5314 0.6542 C 0 0 0 0 0 0 -3.1249 -2.7986 -1.5196 O 0 0 0 0 0 0 -3.8264 2.4688 1.2525 C 0 0 0 0 0 0 -2.2072 3.3023 -0.2752 O 0 0 0 0 0 0 2.5700 2.8400 0.3952 H 0 0 0 0 0 0 3.0220 2.1915 1.9639 H 0 0 0 0 0 0 -0.1772 2.5586 -0.2419 H 0 0 0 0 0 0 0.1389 -0.3305 0.7150 H 0 0 0 0 0 0 0.7404 1.6594 2.5197 H 0 0 0 0 0 0 0.4416 3.7406 2.8723 H 0 0 0 0 0 0 -1.6669 1.1201 1.8954 H 0 0 0 0 0 0 -1.4466 0.8685 -1.2876 H 0 0 0 0 0 0 3.5249 -1.8392 2.4001 H 0 0 0 0 0 0 3.8766 -1.5681 0.6798 H 0 0 0 0 0 0 4.4625 -0.4159 1.8987 H 0 0 0 0 0 0 5.2739 1.1655 -1.2118 H 0 0 0 0 0 0 -0.7376 -2.0216 -0.6315 H 0 0 0 0 0 0 -0.6083 -0.3834 -3.0915 H 0 0 0 0 0 0 -4.4767 3.1715 0.7357 H 0 0 0 0 0 0 -4.2227 1.4614 1.1448 H 0 0 0 0 0 0 -3.7776 2.7285 2.3079 H 0 0 0 0 0 0 -1.8914 -1.7544 -2.8057 H 0 0 0 0 0 0 -3.1595 -0.7938 -2.0148 H 0 0 0 0 0 0 -2.6527 -1.8146 0.7154 H 0 0 0 0 0 0 -3.7536 -3.0592 -2.2108 H 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 7 10 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 9 26 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 10 27 1 0 0 0 11 14 1 0 0 0 11 15 1 0 0 0 11 30 1 0 0 0 12 16 1 0 0 0 12 25 1 0 0 0 13 28 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 19 1 0 0 0 16 29 1 0 0 0 17 20 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 21 1 0 0 0 19 22 2 0 0 0 20 43 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > SPH1-105-977 > (M6405) Sigma_Aldrich_Family > (M6405) M6405 > (M6405) 25 > (M6405) 25SPH1-105-977 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (M6405) RO5: 0 RO3: 0 LeadLike: 0 > (C) 2000 SIGMA-ALDRICH CO. > SIGMA > M6405 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.683472 $$$$ 26SPH1-286-417 CONCORD 4.0.7 3D 1.00000 ... 33 35 0 0 1 0 1 1.2594 -0.3494 0.3321 C 0 0 0 0 0 0 -3.2662 0.2798 -1.7417 C 0 0 0 0 0 0 2.4440 -0.9024 0.6264 C 0 0 0 0 0 0 -1.1433 -0.7072 1.0464 C 0 0 1 0 0 0 -2.8607 -0.0801 -0.3131 C 0 0 2 0 0 0 -2.5610 1.1763 0.5252 C 0 0 2 0 0 0 0.9200 -1.9581 1.8140 C 0 0 0 0 0 0 3.6522 -0.3718 -0.0436 C 0 0 0 0 0 0 -1.3871 0.7636 1.4324 C 0 0 1 0 0 0 2.2579 1.1612 -1.1718 C 0 0 0 0 0 0 2.2154 -1.9171 1.5635 N 0 0 0 0 0 0 -1.6490 -0.8389 -0.2847 O 0 0 0 0 0 0 1.1752 0.6807 -0.5670 N 0 0 0 0 0 0 3.5214 0.6218 -0.9027 N 0 0 0 0 0 0 2.1464 2.1020 -1.9873 O 0 0 0 0 0 0 4.8863 -0.9033 0.2234 N 0 0 0 0 0 0 -1.7375 0.8820 2.8138 O 0 0 0 0 0 0 -3.6996 1.5514 1.3050 O 0 0 0 0 0 0 0.2981 -0.9954 1.0636 N 0 0 0 0 0 0 -4.4611 1.0650 -1.7145 O 0 0 0 0 0 0 0.4317 -2.6375 2.4969 H 0 0 0 0 0 0 0.2726 1.0836 -0.7748 H 0 0 0 0 0 0 -1.6953 -1.3616 1.7178 H 0 0 0 0 0 0 -3.6968 -0.6443 0.0947 H 0 0 0 0 0 0 -2.2816 2.0110 -0.1141 H 0 0 0 0 0 0 -0.5067 1.3715 1.2348 H 0 0 0 0 0 0 5.4746 -0.8152 -0.5929 H 0 0 0 0 0 0 4.7878 -1.8793 0.4637 H 0 0 0 0 0 0 -1.1240 1.4724 3.2786 H 0 0 0 0 0 0 -2.4682 0.8500 -2.2124 H 0 0 0 0 0 0 -3.4439 -0.6316 -2.3087 H 0 0 0 0 0 0 -3.9772 2.4582 1.1011 H 0 0 0 0 0 0 -4.7390 1.3062 -2.6120 H 0 0 0 0 0 0 1 3 2 0 0 0 1 13 1 0 0 0 1 19 1 0 0 0 2 5 1 0 0 0 2 20 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 1 0 0 0 3 11 1 0 0 0 4 9 1 0 0 0 4 12 1 0 0 0 4 19 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 24 1 0 0 0 6 9 1 0 0 0 6 18 1 0 0 0 6 25 1 0 0 0 7 11 2 0 0 0 7 19 1 0 0 0 7 21 1 0 0 0 8 14 2 0 0 0 8 16 1 0 0 0 9 17 1 0 0 0 9 26 1 0 0 0 10 13 1 0 0 0 10 14 1 0 0 0 10 15 2 0 0 0 13 22 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 M END > SPH1-286-417 > (T3107263) TimTec > (T3107263) T3107263 > (T3107263) 26 > (T3107263) 26SPH1-286-417 TimTec 26SPH1-354-827 TimTec > (T3107263) RO5: 1 RO3: 0 LeadLike: 0 > (T3107263) T3107263 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.683137 $$$$ 35SPH1-108-166 CONCORD 4.0.7 3D 1.00000 ... 35 36 0 0 1 0 1 -1.2937 0.0000 -0.7786 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.1830 0.0000 2.0309 N 0 0 0 0 0 0 2.3467 0.0000 1.3870 C 0 0 0 0 0 0 3.4093 0.0000 2.0455 O 0 0 0 0 0 0 2.4053 0.0000 0.0583 N 0 0 0 0 0 0 1.3078 0.0000 -0.6928 C 0 0 0 0 0 0 1.3773 0.0000 -1.9208 O 0 0 0 0 0 0 1.1659 0.0000 3.5008 C 0 0 2 0 0 0 0.3837 -1.2233 4.0140 C 0 0 2 0 0 0 -0.1924 -0.6757 5.3330 C 0 0 2 0 0 0 -0.0313 0.8554 5.2981 C 0 0 2 0 0 0 0.4396 1.1359 3.9774 O 0 0 0 0 0 0 0.9472 1.3444 6.3621 C 0 0 0 0 0 0 -1.3500 1.5693 5.5915 C 0 0 0 0 0 0 -1.7959 1.2257 6.9060 O 0 0 0 0 0 0 0.5630 -1.2010 6.4277 O 0 0 0 0 0 0 1.2476 -2.3397 4.2428 O 0 0 0 0 0 0 3.3089 0.0000 -0.3929 H 0 0 0 0 0 0 -0.9366 0.0000 1.8776 H 0 0 0 0 0 0 -1.6044 1.0257 -0.9657 H 0 0 0 0 0 0 -2.0625 -0.5128 -0.2046 H 0 0 0 0 0 0 -1.1463 -0.5128 -1.7268 H 0 0 0 0 0 0 2.1689 0.0000 3.9222 H 0 0 0 0 0 0 -0.4056 -1.5108 3.3227 H 0 0 0 0 0 0 -1.2508 -0.9212 5.3884 H 0 0 0 0 0 0 0.9542 -3.1151 3.7393 H 0 0 0 0 0 0 -2.0980 1.2631 4.8632 H 0 0 0 0 0 0 -1.2017 2.6453 5.5285 H 0 0 0 0 0 0 1.9148 0.8708 6.2100 H 0 0 0 0 0 0 0.5684 1.0869 7.3490 H 0 0 0 0 0 0 1.0560 2.4243 6.2858 H 0 0 0 0 0 0 -0.0071 -1.6927 7.0393 H 0 0 0 0 0 0 -2.6334 1.6679 7.1156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 35 1 0 0 0 18 34 1 0 0 0 19 28 1 0 0 0 M END > SPH1-108-166 > (NSC651412) NationalCancerInstitute > (NSC651412) NSC651412 > (NSC651412) 35 > (NSC651412) 35SPH1-108-166 NationalCancerInstitute 49SPH1-000-295-223 ChemBank > (NSC651412) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.682722 $$$$ 8SPH1-148-554 CONCORD 4.0.7 3D 1.00000 ... 32 33 0 0 1 0 1 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 -1.2779 0.0000 -0.7265 C 0 0 1 0 0 0 0.0000 0.0000 1.3300 C 0 0 0 0 0 0 1.1342 0.0000 2.0244 N 0 0 0 0 0 0 1.1772 0.0000 -0.7006 C 0 0 0 0 0 0 -1.3503 1.2249 -1.6570 C 0 0 1 0 0 0 -1.3451 -1.1374 -1.5905 O 0 0 0 0 0 0 2.3497 0.0000 -0.0519 C 0 0 0 0 0 0 2.3229 0.0000 1.4277 C 0 0 0 0 0 0 -2.0711 0.6787 -2.9035 C 0 0 2 0 0 0 -2.3174 -0.8078 -2.5859 C 0 0 1 0 0 0 -1.0905 0.0000 1.9409 O 0 0 0 0 0 0 3.3638 0.0000 2.0830 O 0 0 0 0 0 0 -2.0962 2.2858 -1.0544 O 0 0 0 0 0 0 -1.2535 0.8219 -4.0679 O 0 0 0 0 0 0 3.6574 0.0000 -0.8070 C 0 0 0 0 0 0 -2.1677 -1.6817 -3.8304 C 0 0 0 0 0 0 -3.1373 -1.2914 -4.8064 O 0 0 0 0 0 0 1.0918 0.0000 3.0335 H 0 0 0 0 0 0 1.1602 0.0000 -1.7805 H 0 0 0 0 0 0 -2.1290 0.0000 -0.0488 H 0 0 0 0 0 0 -3.3308 -0.9790 -2.2287 H 0 0 0 0 0 0 -3.0115 1.2008 -3.0670 H 0 0 0 0 0 0 -0.3550 1.5864 -1.9069 H 0 0 0 0 0 0 3.9715 1.0257 -0.9883 H 0 0 0 0 0 0 3.5272 -0.5128 -1.7577 H 0 0 0 0 0 0 4.4157 -0.5128 -0.2190 H 0 0 0 0 0 0 -1.5645 3.0950 -0.9959 H 0 0 0 0 0 0 -1.1683 -1.5580 -4.2423 H 0 0 0 0 0 0 -2.3228 -2.7246 -3.5620 H 0 0 0 0 0 0 -1.7049 1.3470 -4.7472 H 0 0 0 0 0 0 -3.0618 -1.8333 -5.6074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 2 7 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 12 2 0 0 0 4 9 1 0 0 0 4 19 1 0 0 0 5 8 2 0 0 0 5 20 1 0 0 0 6 10 1 0 0 0 6 14 1 0 0 0 6 24 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 13 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 23 1 0 0 0 11 17 1 0 0 0 11 22 1 0 0 0 14 28 1 0 0 0 15 31 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 32 1 0 0 0 M END > SPH1-148-554 > (STOCK1N-23782) InterBioScreen > (STOCK1N-23782) STOCK1N-23782 > (STOCK1N-23782) 8 > (STOCK1N-23782) 8SPH1-148-554 InterBioScreen > (STOCK1N-23782) RO5: 1 RO3: 0 LeadLike: 1 > (STOCK1N-23782) STOCK1N-23782 > (STOCK1N-23782) GNC > (STOCK1N-23782) InterBioScreen > (STOCK1N-23782) 4 > (STOCK1N-23782) 8 > (STOCK1N-23782) 2 > (STOCK1N-23782) -1.720000000000000e+000 > (STOCK1N-23782) 2 > (STOCK1N-23782) 1.247800000000000e+002 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.68248 $$$$ 9SPH1-182-217 CONCORD 4.0.7 3D 1.00000 ... 32 33 0 0 1 0 1 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 -1.2779 0.0000 -0.7265 C 0 0 1 0 0 0 0.0000 0.0000 1.3300 C 0 0 0 0 0 0 1.1342 0.0000 2.0244 N 0 0 0 0 0 0 1.1772 0.0000 -0.7006 C 0 0 0 0 0 0 -1.3503 1.2249 -1.6570 C 0 0 1 0 0 0 -1.3451 -1.1374 -1.5905 O 0 0 0 0 0 0 2.3497 0.0000 -0.0519 C 0 0 0 0 0 0 2.3229 0.0000 1.4277 C 0 0 0 0 0 0 -2.0711 0.6787 -2.9035 C 0 0 1 0 0 0 -2.3174 -0.8078 -2.5859 C 0 0 1 0 0 0 -1.0905 0.0000 1.9409 O 0 0 0 0 0 0 3.3638 0.0000 2.0830 O 0 0 0 0 0 0 -2.0962 2.2858 -1.0544 O 0 0 0 0 0 0 -3.3071 1.3649 -3.1184 O 0 0 0 0 0 0 3.6574 0.0000 -0.8070 C 0 0 0 0 0 0 -2.1677 -1.6817 -3.8304 C 0 0 0 0 0 0 -3.1373 -1.2914 -4.8064 O 0 0 0 0 0 0 1.0918 0.0000 3.0335 H 0 0 0 0 0 0 1.1602 0.0000 -1.7805 H 0 0 0 0 0 0 -2.1290 0.0000 -0.0488 H 0 0 0 0 0 0 -3.3308 -0.9790 -2.2287 H 0 0 0 0 0 0 -1.4490 0.7876 -3.7894 H 0 0 0 0 0 0 -0.3550 1.5864 -1.9069 H 0 0 0 0 0 0 3.9715 1.0257 -0.9883 H 0 0 0 0 0 0 3.5272 -0.5128 -1.7577 H 0 0 0 0 0 0 4.4157 -0.5128 -0.2190 H 0 0 0 0 0 0 -1.5645 3.0950 -0.9959 H 0 0 0 0 0 0 -1.1683 -1.5580 -4.2423 H 0 0 0 0 0 0 -2.3228 -2.7246 -3.5620 H 0 0 0 0 0 0 -3.3282 1.7763 -3.9966 H 0 0 0 0 0 0 -3.0618 -1.8333 -5.6074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 2 7 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 12 2 0 0 0 4 9 1 0 0 0 4 19 1 0 0 0 5 8 2 0 0 0 5 20 1 0 0 0 6 10 1 0 0 0 6 14 1 0 0 0 6 24 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 13 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 23 1 0 0 0 11 17 1 0 0 0 11 22 1 0 0 0 14 28 1 0 0 0 15 31 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 32 1 0 0 0 M END > SPH1-182-217 > (5141213) ChemBridge > (5141213) 5141213 > (5141213) 9 > (5141213) 9SPH1-182-217 ChemBridge 26SPH1-826-861 TimTec > (5141213) RO5: 1 RO3: 0 LeadLike: 1 > (5141213) 5141213 > (5141213) 2 > (5141213) -1.720000000000000e+000 > (5141213) ChemBridge > (5141213) 1.247800000000000e+002 > (5141213) 6 > (5141213) 4 > (5141213) -9.250000000000000e-001 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.682397 $$$$ 28SPH1-448-338 CONCORD 4.0.7 3D 1.00000 ... 32 32 0 0 1 0 1 -4.7317 0.0000 -0.0136 C 0 0 0 0 0 0 -3.4957 0.0000 -0.9086 C 0 0 0 0 0 0 -3.5056 1.2459 -1.7896 C 0 0 0 0 0 0 -3.5056 -1.2459 -1.7896 C 0 0 0 0 0 0 -2.3189 0.0000 -0.0961 O 0 0 0 0 0 0 -1.1201 0.0000 -0.7169 C 0 0 0 0 0 0 -1.0643 0.0000 -1.9357 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 1.4700 C 0 0 0 0 0 0 1.0259 0.9920 2.0486 C 0 0 0 0 0 0 2.3199 0.7987 1.4713 O 0 0 0 0 0 0 2.3029 0.9926 0.0546 C 0 0 2 0 0 0 1.3348 0.0000 -0.6155 C 0 0 0 0 0 0 3.6934 0.8165 -0.5071 C 0 0 0 0 0 0 4.2560 1.7690 -1.0998 O 0 0 0 0 0 0 4.2865 -0.2822 -0.3812 O 0 5 0 0 0 0 0.6921 2.0098 1.8577 H 0 0 0 0 0 0 1.0867 0.8614 3.1270 H 0 0 0 0 0 0 0.2215 -1.0023 1.8305 H 0 0 0 0 0 0 -0.9943 0.2550 1.8305 H 0 0 0 0 0 0 1.7548 -1.0024 -0.5654 H 0 0 0 0 0 0 1.2444 0.2426 -1.6723 H 0 0 0 0 0 0 2.0079 2.0138 -0.1774 H 0 0 0 0 0 0 -5.6271 0.0000 -0.6318 H 0 0 0 0 0 0 -4.7247 -0.8883 0.6144 H 0 0 0 0 0 0 -4.7247 0.8883 0.6144 H 0 0 0 0 0 0 -4.4009 1.2459 -2.4077 H 0 0 0 0 0 0 -2.6243 1.2459 -2.4276 H 0 0 0 0 0 0 -3.4985 2.1343 -1.1614 H 0 0 0 0 0 0 -4.4009 -1.2459 -2.4077 H 0 0 0 0 0 0 -2.6243 -1.2459 -2.4276 H 0 0 0 0 0 0 -3.4985 -2.1343 -1.1614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M CHG 1 16 -1 M END > SPH1-448-338 > (B64508) Ambinter > (B64508) B64508 > (B64508) 28 > (B64508) 28SPH1-448-338 Ambinter > (B64508) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.682369 $$$$ 35SPH1-139-932 CONCORD 4.0.7 3D 1.00000 ... 30 31 0 0 0 0 1 -4.0582 2.3586 -1.2560 C 0 0 0 0 0 0 -3.3113 1.0396 -1.4326 C 0 0 0 0 0 0 -2.0829 1.0859 -0.7021 O 0 0 0 0 0 0 -1.2817 0.0000 -0.7399 C 0 0 0 0 0 0 -1.6142 -0.9812 -1.3840 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3999 C 0 0 0 0 0 0 -1.2124 0.0000 2.0999 C 0 0 0 0 0 0 -1.2124 0.0000 3.4999 C 0 0 0 0 0 0 0.0000 0.0000 4.1999 C 0 0 0 0 0 0 1.2124 0.0000 3.4999 C 0 0 0 0 0 0 1.2124 0.0000 2.0999 C 0 0 0 0 0 0 2.4248 0.0000 1.3999 C 0 0 0 0 0 0 2.4248 0.0000 0.0000 C 0 0 0 0 0 0 1.2124 0.0000 -0.6999 C 0 0 0 0 0 0 1.2124 0.0000 -2.0700 O 0 0 0 0 0 0 3.7065 0.0000 -0.7400 C 0 0 0 0 0 0 4.7934 0.0000 -0.1125 O 0 0 0 0 0 0 3.7065 0.0000 -1.9950 O 0 5 0 0 0 0 0.0000 0.0000 5.2799 H 0 0 0 0 0 0 -2.1477 0.0000 4.0399 H 0 0 0 0 0 0 -2.1477 0.0000 1.5599 H 0 0 0 0 0 0 2.1477 0.0000 4.0399 H 0 0 0 0 0 0 3.3601 0.0000 1.9399 H 0 0 0 0 0 0 2.1180 0.0000 -2.4176 H 0 0 0 0 0 0 -3.0999 0.8812 -2.4880 H 0 0 0 0 0 0 -3.9249 0.2226 -1.0590 H 0 0 0 0 0 0 -4.9928 2.3234 -1.8119 H 0 0 0 0 0 0 -4.2696 2.5172 -0.2006 H 0 0 0 0 0 0 -3.4446 3.1757 -1.6297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 15 2 0 0 0 7 8 1 0 0 0 7 12 2 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 1 19 -1 M END > SPH1-139-932 > (NSC100990) NationalCancerInstitute > (NSC100990) NSC100990 > (NSC100990) 35 > (NSC100990) 35SPH1-139-932 NationalCancerInstitute > (NSC100990) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.682287 $$$$ 35SPH1-128-050 CONCORD 4.0.7 3D 1.00000 ... 35 36 0 0 1 0 1 -1.2937 0.0000 -0.7786 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.1830 0.0000 2.0309 N 0 0 0 0 0 0 2.3467 0.0000 1.3870 C 0 0 0 0 0 0 3.4093 0.0000 2.0455 O 0 0 0 0 0 0 2.4053 0.0000 0.0583 N 0 0 0 0 0 0 1.3078 0.0000 -0.6928 C 0 0 0 0 0 0 1.3773 0.0000 -1.9208 O 0 0 0 0 0 0 1.1659 0.0000 3.5008 C 0 0 1 0 0 0 0.3875 1.2253 4.0148 C 0 0 0 0 0 0 -0.3545 0.6790 5.2486 C 0 0 1 0 0 0 0.0426 -0.8075 5.3105 C 0 0 2 0 0 0 0.4431 -1.1378 3.9781 O 0 0 0 0 0 0 -1.1187 -1.6813 5.7822 C 0 0 0 0 0 0 -0.7161 -2.4210 7.0175 N 0 3 0 0 0 0 0.0338 1.4075 6.4950 N 0 3 0 0 0 0 3.3089 0.0000 -0.3929 H 0 0 0 0 0 0 -0.9366 0.0000 1.8776 H 0 0 0 0 0 0 -1.6044 1.0257 -0.9657 H 0 0 0 0 0 0 -2.0625 -0.5128 -0.2046 H 0 0 0 0 0 0 -1.1463 -0.5128 -1.7268 H 0 0 0 0 0 0 2.1713 0.0000 3.9164 H 0 0 0 0 0 0 -0.3082 1.5966 3.2653 H 0 0 0 0 0 0 1.0590 2.0382 4.2831 H 0 0 0 0 0 0 0.8457 -0.9785 6.0244 H 0 0 0 0 0 0 -1.4315 0.8044 5.1587 H 0 0 0 0 0 0 -1.3773 -2.3933 5.0012 H 0 0 0 0 0 0 -1.9799 -1.0532 6.0000 H 0 0 0 0 0 0 1.0555 1.3255 6.6384 H 0 0 0 0 0 0 -0.4622 0.9952 7.3044 H 0 0 0 0 0 0 -0.2229 2.4061 6.4051 H 0 0 0 0 0 0 -1.5028 -3.0129 7.3370 H 0 0 0 0 0 0 -0.4701 -1.7437 7.7604 H 0 0 0 0 0 0 0.1031 -3.0185 6.8102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 M CHG 1 16 1 M END > SPH1-128-050 > (NSC690015) NationalCancerInstitute > (NSC690015) NSC690015 > (NSC690015) 35 > (NSC690015) 35SPH1-128-050 NationalCancerInstitute > (NSC690015) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.682272 $$$$ 24SPH1-008-739 CONCORD 4.0.7 3D 1.00000 ... 32 34 0 0 1 0 1 0.3661 0.5734 0.3913 N 0 0 0 0 0 0 1.4747 1.0992 1.0008 C 0 0 0 0 0 0 0.8044 -0.4905 -0.5234 C 0 0 2 0 0 0 2.2609 -0.7221 -0.0803 C 0 0 2 0 0 0 -0.8880 1.0474 0.6729 C 0 0 0 0 0 0 1.3753 2.0791 1.8795 N 0 0 0 0 0 0 2.6285 0.4896 0.5840 O 0 0 0 0 0 0 0.8374 -0.1570 -1.9136 O 0 0 0 0 0 0 -1.0657 2.0407 1.5545 C 0 0 0 0 0 0 0.1267 2.6144 2.2175 C 0 0 0 0 0 0 3.0146 -0.8836 -1.4135 C 0 0 2 0 0 0 1.9017 -0.9283 -2.4768 C 0 0 1 0 0 0 -2.0620 0.4544 -0.0054 C 0 0 0 0 0 0 0.0243 3.5275 3.0351 O 0 0 0 0 0 0 -1.9225 -0.1341 -1.0361 O 0 0 0 0 0 0 3.7790 -2.0922 -1.4242 O 0 0 0 0 0 0 -3.2907 0.5784 0.5400 O 0 0 0 0 0 0 1.4639 -2.3611 -2.7770 C 0 0 0 0 0 0 2.5718 -3.0982 -3.3003 O 0 0 0 0 0 0 -4.3949 -0.0111 -0.1515 C 0 0 0 0 0 0 -2.0548 2.4137 1.7758 H 0 0 0 0 0 0 2.2365 -0.5183 -3.4273 H 0 0 0 0 0 0 3.6825 -0.0423 -1.5859 H 0 0 0 0 0 0 2.3559 -1.6067 0.5461 H 0 0 0 0 0 0 0.2257 -1.3962 -0.3549 H 0 0 0 0 0 0 1.1145 -2.8329 -1.8611 H 0 0 0 0 0 0 0.6586 -2.3485 -3.5085 H 0 0 0 0 0 0 4.7183 -1.9081 -1.5808 H 0 0 0 0 0 0 2.3179 -4.0131 -3.4992 H 0 0 0 0 0 0 -5.3111 0.1708 0.4063 H 0 0 0 0 0 0 -4.4797 0.4303 -1.1422 H 0 0 0 0 0 0 -4.2339 -1.0831 -0.2448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 1 0 0 0 2 6 2 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 3 25 1 0 0 0 4 7 1 0 0 0 4 11 1 0 0 0 4 24 1 0 0 0 5 9 2 0 0 0 5 13 1 0 0 0 6 10 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 14 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 23 1 0 0 0 12 18 1 0 0 0 12 22 1 0 0 0 13 15 2 0 0 0 13 17 1 0 0 0 16 28 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > SPH1-008-739 > (BTB 11661) MayBridge > (BTB 11661) BTB 11661 > (BTB 11661) 24 > (BTB 11661) 24SPH1-008-739 MayBridge > (BTB 11661) RO5: 1 RO3: 0 LeadLike: 1 > (BTB 11661) BTB 11661 > (BTB 11661) HTS Compound > (BTB 11661) HTS prices are dependant on quantity and sample size.A representative example i > (BTB 11661) methyl 3-hydroxy-2-(hydroxymethyl)-6-oxo-2,3,3a,9a-tetrahydro-6H-furo[2,3-d ]py > STRUCTURE # 8767 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.682265 $$$$ 25SPH1-103-966 CONCORD 4.0.7 3D 1.00000 ... 26 25 0 0 1 0 1 0.6393 -0.3205 -0.4866 C 0 0 2 0 0 0 -0.5219 0.6425 -0.2439 C 0 0 2 0 0 0 1.9062 0.4766 -0.7940 C 0 0 2 0 0 0 0.3303 -1.1702 -1.5944 O 0 0 0 0 0 0 -1.8093 0.0392 -0.8039 C 0 0 2 0 0 0 -0.2546 1.8860 -0.8974 O 0 0 0 0 0 0 3.0293 -0.4742 -1.1325 C 0 0 0 0 0 0 2.2790 1.2768 0.3814 N 0 0 0 0 0 0 -3.0125 0.6558 -0.0919 C 0 0 0 0 0 0 -1.8041 -1.3751 -0.5932 O 0 0 0 0 0 0 3.3938 -1.3033 -0.3150 O 0 0 0 0 0 0 3.6169 -0.4082 -2.3125 O 0 0 0 0 0 0 -4.2173 0.0913 -0.6159 O 0 0 0 0 0 0 0.7992 -0.9271 0.4022 H 0 0 0 0 0 0 1.7231 1.1370 -1.6391 H 0 0 0 0 0 0 -0.6355 0.8116 0.8248 H 0 0 0 0 0 0 -0.4719 -1.6876 -1.4225 H 0 0 0 0 0 0 -1.8733 0.2467 -1.8700 H 0 0 0 0 0 0 -0.9794 2.5152 -0.7574 H 0 0 0 0 0 0 1.5155 1.8908 0.6266 H 0 0 0 0 0 0 2.4792 0.6621 1.1574 H 0 0 0 0 0 0 4.3056 -1.0907 -2.3430 H 0 0 0 0 0 0 -3.0166 1.7319 -0.2522 H 0 0 0 0 0 0 -2.9486 0.4483 0.9742 H 0 0 0 0 0 0 -2.6882 -1.6943 -0.3538 H 0 0 0 0 0 0 -4.9967 0.4680 -0.1784 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 14 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 2 16 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 3 15 1 0 0 0 4 17 1 0 0 0 5 9 1 0 0 0 5 10 1 0 0 0 5 18 1 0 0 0 6 19 1 0 0 0 7 11 2 0 0 0 7 12 1 0 0 0 8 20 1 0 0 0 8 21 1 0 0 0 9 13 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 12 22 1 0 0 0 13 26 1 0 0 0 M END > SPH1-103-966 > (G0259) Sigma_Aldrich_Family > (G0259) G0259 > (G0259) 25 > (G0259) 25SPH1-103-966 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (G0259) RO5: 0 RO3: 0 LeadLike: 0 > (C) 2000 SIGMA-ALDRICH CO. > SIGMA > G0259 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.682248 $$$$ 8SPH1-045-158 CONCORD 4.0.7 3D 1.00000 ... 41 45 0 0 1 0 1 1.5276 -2.0490 0.5401 C 0 0 0 0 0 0 2.3373 -1.7914 -0.4960 C 0 0 0 0 0 0 2.0709 -2.8902 1.6297 C 0 0 0 0 0 0 0.1743 -0.0127 1.0034 C 0 0 2 0 0 0 0.1457 -1.4443 0.4702 C 0 0 1 0 0 0 3.6135 -2.2873 -0.5416 N 0 0 0 0 0 0 -0.8863 0.8033 0.3039 C 0 0 0 0 0 0 1.5769 0.5354 0.8910 C 0 0 0 0 0 0 3.3191 -3.3343 1.5132 N 0 0 0 0 0 0 -0.5053 1.9060 -0.3347 N 0 0 0 0 0 0 1.7595 1.6600 0.2049 N 0 0 0 0 0 0 -0.3601 -1.4553 -0.9525 C 0 0 0 0 0 0 4.0696 -3.0402 0.4554 C 0 0 0 0 0 0 0.7599 2.3134 -0.3805 C 0 0 0 0 0 0 1.9202 -1.0220 -1.5500 O 0 0 0 0 0 0 0.6196 -1.2298 -1.9269 C 0 0 0 0 0 0 -1.6902 -1.6681 -1.3334 C 0 0 0 0 0 0 1.3885 -3.1703 2.6139 O 0 0 0 0 0 0 -2.0668 0.4587 0.3241 O 0 0 0 0 0 0 2.5251 -0.0427 1.4199 O 0 0 0 0 0 0 5.2367 -3.4839 0.3965 O 0 0 0 0 0 0 1.0230 3.3635 -1.0055 O 0 0 0 0 0 0 0.2690 -1.2173 -3.2822 C 0 0 0 0 0 0 -2.0409 -1.6555 -2.6887 C 0 0 0 0 0 0 -1.0613 -1.4302 -3.6631 C 0 0 0 0 0 0 -2.6699 -1.8935 -0.3590 C 0 0 0 0 0 0 -3.3711 -1.8684 -3.0697 C 0 0 0 0 0 0 -4.0002 -2.1063 -0.7399 C 0 0 0 0 0 0 -4.3508 -2.0938 -2.0952 C 0 0 0 0 0 0 -5.3769 -2.2581 -2.3891 H 0 0 0 0 0 0 -4.7558 -2.2803 0.0117 H 0 0 0 0 0 0 -2.3994 -1.9032 0.6865 H 0 0 0 0 0 0 -3.6417 -1.8587 -4.1152 H 0 0 0 0 0 0 3.7071 -3.9098 2.2469 H 0 0 0 0 0 0 4.2079 -2.0814 -1.3318 H 0 0 0 0 0 0 1.0247 -1.0434 -4.0339 H 0 0 0 0 0 0 -1.3317 -1.4205 -4.7087 H 0 0 0 0 0 0 -0.5359 -1.9989 1.1116 H 0 0 0 0 0 0 -0.0878 -0.1204 2.0537 H 0 0 0 0 0 0 -1.2077 2.4584 -0.8055 H 0 0 0 0 0 0 2.6948 2.0329 0.1254 H 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 2 15 1 0 0 0 3 9 1 0 0 0 3 18 2 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 8 1 0 0 0 4 39 1 0 0 0 5 12 1 0 0 0 5 38 1 0 0 0 6 13 1 0 0 0 6 35 1 0 0 0 7 10 1 0 0 0 7 19 2 0 0 0 8 11 1 0 0 0 8 20 2 0 0 0 9 13 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 40 1 0 0 0 11 14 1 0 0 0 11 41 1 0 0 0 12 16 2 0 0 0 12 17 1 0 0 0 13 21 2 0 0 0 14 22 2 0 0 0 15 16 1 0 0 0 16 23 1 0 0 0 17 24 2 0 0 0 17 26 1 0 0 0 23 25 2 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 37 1 0 0 0 26 28 2 0 0 0 26 32 1 0 0 0 27 29 2 0 0 0 27 33 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 M END > SPH1-045-158 > (STOCK1S-66860) InterBioScreen > (STOCK1S-66860) STOCK1S-66860 > (STOCK1S-66860) 8 > (STOCK1S-66860) 8SPH1-045-158 InterBioScreen 9SPH1-033-644 ChemBridge > (STOCK1S-66860) RO5: 1 RO3: 0 LeadLike: 1 > (STOCK1S-66860) STOCK1S-66860 > (STOCK1S-66860) SC > (STOCK1S-66860) InterBioScreen > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.682109 $$$$ 35SPH1-086-515 CONCORD 4.0.7 3D 1.00000 ... 37 39 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 N 0 0 0 0 0 0 1.1466 0.0000 2.0334 C 0 0 0 0 0 0 2.3672 0.0000 1.3477 C 0 0 0 0 0 0 2.3343 0.0000 -0.0518 C 0 0 0 0 0 0 1.1525 0.0000 -0.6834 N 0 0 0 0 0 0 3.6834 0.0000 -0.4787 N 0 0 0 0 0 0 4.4706 0.0000 0.6424 C 0 0 0 0 0 0 3.7154 0.0000 1.7250 N 0 0 0 0 0 0 4.1544 0.0000 -1.8713 C 0 0 1 0 0 0 3.5895 -1.2249 -2.6142 C 0 0 1 0 0 0 3.2986 -0.6787 -4.0244 C 0 0 1 0 0 0 3.6938 0.8078 -3.9512 C 0 0 2 0 0 0 3.6299 1.1374 -2.5612 O 0 0 0 0 0 0 2.7542 1.6817 -4.7808 C 0 0 0 0 0 0 2.8290 1.2914 -6.1545 O 0 0 0 0 0 0 4.0786 -1.3649 -5.0071 O 0 0 0 0 0 0 4.5843 -2.3844 -2.6441 C 0 0 0 0 0 0 3.8305 -3.8472 -1.8834 P 0 0 0 0 0 0 4.8070 -4.9854 -1.9127 O 0 0 0 0 0 0 1.1241 0.0000 3.4352 N 0 0 0 0 0 0 3.4644 -3.5389 -0.4618 O 0 5 0 0 0 0 2.5963 -4.2276 -2.6463 O 0 5 0 0 0 0 5.5506 0.0000 0.6408 H 0 0 0 0 0 0 -0.9384 0.0000 -0.5345 H 0 0 0 0 0 0 0.2415 0.0000 3.9261 H 0 0 0 0 0 0 1.9906 0.0000 3.9541 H 0 0 0 0 0 0 5.2407 0.0000 -1.9314 H 0 0 0 0 0 0 2.6934 -1.6140 -2.1354 H 0 0 0 0 0 0 4.6880 0.9790 -4.3585 H 0 0 0 0 0 0 2.2448 -0.7876 -4.2722 H 0 0 0 0 0 0 4.8499 -2.6079 -3.6752 H 0 0 0 0 0 0 5.4796 -2.1085 -2.0908 H 0 0 0 0 0 0 1.7340 1.5580 -4.4237 H 0 0 0 0 0 0 3.0486 2.7246 -4.6836 H 0 0 0 0 0 0 3.5102 -1.7763 -5.6769 H 0 0 0 0 0 0 2.2398 1.8333 -6.7024 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 30 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 37 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 19 23 1 0 0 0 21 26 1 0 0 0 21 27 1 0 0 0 M CHG 1 22 -1 M END > SPH1-086-515 > (NSC617842) NationalCancerInstitute > (NSC617842) NSC617842 > (NSC617842) 35 > (NSC617842) 35SPH1-086-515 NationalCancerInstitute > (NSC617842) RO5: 0 RO3: 0 LeadLike: 0 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.681695 $$$$ 42SPH1-000-105 CONCORD 4.0.7 3D 1.00000 ... 33 34 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3999 C 0 0 0 0 0 0 1.2124 0.0000 2.0999 C 0 0 0 0 0 0 1.2124 0.0000 -0.6999 C 0 0 0 0 0 0 2.4248 0.0000 0.0000 C 0 0 0 0 0 0 2.4248 0.0000 1.3999 C 0 0 0 0 0 0 3.7079 0.0000 2.1376 C 0 0 0 0 0 0 4.8952 0.0000 1.4951 O 0 0 0 0 0 0 5.0074 0.0000 0.0695 C 0 0 1 0 0 0 3.7202 0.0000 -0.7758 C 0 0 1 0 0 0 1.2124 0.0000 -2.2100 C 0 0 0 0 0 0 -1.1864 0.0000 -0.6849 O 0 0 0 0 0 0 -1.2817 0.0000 2.1399 C 0 0 0 0 0 0 -1.2817 0.0000 3.4599 O 0 0 0 0 0 0 -2.3382 0.0000 1.5299 O 0 0 0 0 0 0 1.2124 0.0000 3.4699 O 0 0 0 0 0 0 3.6922 0.0000 3.3575 O 0 0 0 0 0 0 3.7398 -1.2002 -1.7181 C 0 0 0 0 0 0 5.8586 1.1959 -0.3474 C 0 0 0 0 0 0 5.6143 -0.8526 -0.2277 H 0 0 0 0 0 0 3.7342 0.8557 -1.4476 H 0 0 0 0 0 0 -1.9402 0.0000 -0.0745 H 0 0 0 0 0 0 1.2124 -1.0257 -2.5726 H 0 0 0 0 0 0 2.1007 0.5128 -2.5726 H 0 0 0 0 0 0 0.3240 0.5128 -2.5726 H 0 0 0 0 0 0 0.3068 0.0000 3.8176 H 0 0 0 0 0 0 5.3389 2.1173 -0.0928 H 0 0 0 0 0 0 6.0310 1.1616 -1.4211 H 0 0 0 0 0 0 6.8127 1.1616 0.1743 H 0 0 0 0 0 0 3.7277 -2.1189 -1.1354 H 0 0 0 0 0 0 2.8647 -1.1687 -2.3637 H 0 0 0 0 0 0 4.6410 -1.1687 -2.3268 H 0 0 0 0 0 0 -2.2042 0.0000 3.7597 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 12 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 6 2 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 17 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 20 1 0 0 0 10 18 1 0 0 0 10 21 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 14 33 1 0 0 0 16 26 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > SPH1-000-105 > (NP-001373) AnalytiCon > (NP-001373) NP-001373 > (NP-001373) 42 > (NP-001373) 42SPH1-000-105 AnalytiCon > (NP-001373) RO5: 1 RO3: 0 LeadLike: 1 > (2487) NP-001373 > (2487) N > (2487) 100 > (2487) 0 > (2487) MEGxm > (2487) 3.645180702209471e+000 > (2487) 4 > (2487) 3 > (2487) 1.301000000000000e+002 > (2487) 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.681567 $$$$ 25SPH1-196-480 CONCORD 4.0.7 3D 1.00000 ... 45 46 0 0 1 0 1 0.2734 1.1348 -0.8667 C 0 0 2 0 0 0 0.0176 -0.2279 -0.1966 C 0 0 2 0 0 0 1.2120 -0.4192 0.7565 C 0 0 2 0 0 0 2.0280 0.8724 0.5627 C 0 0 2 0 0 0 1.6817 1.3482 -0.7405 O 0 0 0 0 0 0 -0.5273 2.2505 -0.1971 C 0 0 0 0 0 0 -1.4883 2.7681 -1.1211 O 0 0 0 0 0 0 -0.0286 -1.2736 -1.1709 O 0 0 0 0 0 0 1.9786 -1.5715 0.3966 O 0 0 0 0 0 0 3.4260 0.5761 0.6158 O 0 0 0 0 0 0 1.6248 1.9036 1.6156 C 0 0 0 0 0 0 4.2277 1.7154 0.2932 C 0 0 1 0 0 0 4.6118 2.3959 1.4909 O 0 0 0 0 0 0 5.4522 1.2787 -0.5321 C 0 0 2 0 0 0 6.3727 2.4793 -0.8204 C 0 0 1 0 0 0 6.6404 3.3130 0.4464 C 0 0 2 0 0 0 5.3279 3.5988 1.1994 C 0 0 2 0 0 0 5.6242 4.3550 2.4937 C 0 0 0 0 0 0 6.3052 5.5748 2.1878 O 0 0 0 0 0 0 7.2478 4.5526 0.0736 O 0 0 0 0 0 0 7.6169 2.0023 -1.3396 O 0 0 0 0 0 0 5.0084 0.7187 -1.7708 O 0 0 0 0 0 0 2.3891 1.6935 2.8058 O 0 0 0 0 0 0 -0.0403 1.1344 -1.9084 H 0 0 0 0 0 0 -0.9202 -0.2185 0.3548 H 0 0 0 0 0 0 0.8785 -0.5210 1.7871 H 0 0 0 0 0 0 0.1470 3.0475 0.1091 H 0 0 0 0 0 0 -1.0409 1.8543 0.6765 H 0 0 0 0 0 0 -0.8749 -1.7461 -1.1338 H 0 0 0 0 0 0 1.8152 2.9047 1.2343 H 0 0 0 0 0 0 0.5659 1.7968 1.8412 H 0 0 0 0 0 0 2.0394 -2.1940 1.1380 H 0 0 0 0 0 0 2.1504 2.3378 3.4904 H 0 0 0 0 0 0 3.5851 2.3559 -0.3072 H 0 0 0 0 0 0 4.7028 4.2696 0.6135 H 0 0 0 0 0 0 7.3152 2.7639 1.0998 H 0 0 0 0 0 0 5.9079 3.1128 -1.5730 H 0 0 0 0 0 0 6.0085 0.5269 0.0237 H 0 0 0 0 0 0 -2.0103 3.4793 -0.7179 H 0 0 0 0 0 0 5.2928 -0.2048 -1.8565 H 0 0 0 0 0 0 6.2511 3.7411 3.1370 H 0 0 0 0 0 0 4.6902 4.5794 3.0046 H 0 0 0 0 0 0 8.1254 4.6448 0.4765 H 0 0 0 0 0 0 7.7730 2.3417 -2.2347 H 0 0 0 0 0 0 6.5045 6.0735 2.9955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 6 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 11 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 39 1 0 0 0 8 29 1 0 0 0 9 32 1 0 0 0 10 12 1 0 0 0 11 23 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 34 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 45 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 40 1 0 0 0 23 33 1 0 0 0 M END > SPH1-196-480 > (I2880) Sigma_Aldrich_Family > (I2880) I2880 > (I2880) 25 > (I2880) 25SPH1-196-480 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (I2880) RO5: 0 RO3: 0 LeadLike: 0 > (C) 2004 SIGMA-ALDRICH CO. > I2880 > I2880 > SIGMA > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.681414 $$$$ 25SPH1-006-199 CONCORD 4.0.7 3D 1.00000 ... 25 24 0 0 1 0 1 1.9760 0.3233 -0.3629 C 0 0 2 0 0 0 0.7171 -0.4890 -0.0626 C 0 0 2 0 0 0 -0.4878 0.4478 0.0115 C 0 0 1 0 0 0 3.1666 -0.6024 -0.4361 C 0 0 0 0 0 0 -1.7467 -0.3645 0.3117 C 0 0 2 0 0 0 3.4753 -1.2771 0.5322 O 0 0 0 0 0 0 2.1824 1.2840 0.6759 O 0 0 0 0 0 0 0.8730 -1.1650 1.1878 O 0 0 0 0 0 0 -0.2815 1.4085 1.0502 O 0 0 0 0 0 0 3.8736 -0.6816 -1.5480 O 0 0 0 0 0 0 -1.9531 -1.3253 -0.7271 O 0 0 0 0 0 0 -4.1298 -0.1879 0.6669 O 0 0 0 0 0 0 -2.9516 0.5723 0.3858 C 0 0 0 0 0 0 1.8575 0.8376 -1.3142 H 0 0 0 0 0 0 0.5600 -1.2200 -0.8530 H 0 0 0 0 0 0 2.9776 1.8131 0.5071 H 0 0 0 0 0 0 4.5889 -1.3207 -1.4035 H 0 0 0 0 0 0 -0.6064 0.9622 -0.9399 H 0 0 0 0 0 0 0.0846 -1.6885 1.4005 H 0 0 0 0 0 0 -1.6281 -0.8788 1.2631 H 0 0 0 0 0 0 -1.0348 2.0158 1.1168 H 0 0 0 0 0 0 -2.7946 1.3032 1.1761 H 0 0 0 0 0 0 -3.0702 1.0867 -0.5655 H 0 0 0 0 0 0 -2.7485 -1.8542 -0.5583 H 0 0 0 0 0 0 -4.9098 0.3864 0.7188 H 0 0 0 0 0 0 1 2 1 0 0 0 1 4 1 0 0 0 1 7 1 0 0 0 1 14 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 15 1 0 0 0 3 5 1 0 0 0 3 9 1 0 0 0 3 18 1 0 0 0 4 6 2 0 0 0 4 10 1 0 0 0 5 11 1 0 0 0 5 13 1 0 0 0 5 20 1 0 0 0 7 16 1 0 0 0 8 19 1 0 0 0 9 21 1 0 0 0 10 17 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 M END > SPH1-006-199 > (49110) Sigma_Aldrich_Family > (49110) 49110 > (49110) 25 > (49110) 25SPH1-006-199 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (49110) RO5: 0 RO3: 0 LeadLike: 0 > (C) 2000 ALDRICH CHEMICAL CO., INC. > 49110 > > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.681254 $$$$ 35SPH1-056-727 CONCORD 4.0.7 3D 1.00000 ... 32 33 0 0 1 0 1 -1.2806 0.0000 -0.7217 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 1.3300 C 0 0 0 0 0 0 -1.0534 0.0000 1.9648 O 0 0 0 0 0 0 1.3085 0.0000 2.0214 C 0 0 0 0 0 0 2.4174 0.0000 1.2691 C 0 0 0 0 0 0 2.3292 0.0000 -0.0979 N 0 0 0 0 0 0 1.1377 0.0000 -0.6888 C 0 0 0 0 0 0 1.0851 0.0000 -1.9377 O 0 0 0 0 0 0 1.3915 0.0000 3.5291 C 0 0 1 0 0 0 0.6483 1.2249 4.0937 C 0 0 1 0 0 0 -0.0095 0.6787 5.3744 C 0 0 1 0 0 0 0.3907 -0.8078 5.4097 C 0 0 2 0 0 0 0.7014 -1.1374 4.0534 O 0 0 0 0 0 0 -0.7367 -1.6817 5.9574 C 0 0 0 0 0 0 -1.0325 -1.2914 7.3009 O 0 0 0 0 0 0 0.4787 1.3649 6.5301 O 0 0 0 0 0 0 1.5587 2.2858 4.3947 O 0 0 0 0 0 0 3.1702 0.0000 -0.6572 H 0 0 0 0 0 0 3.3875 0.0000 1.7439 H 0 0 0 0 0 0 -1.5965 1.0257 -0.8997 H 0 0 0 0 0 0 -2.0327 -0.5128 -0.1258 H 0 0 0 0 0 0 -1.1604 -0.5128 -1.6736 H 0 0 0 0 0 0 2.4220 0.0000 3.8780 H 0 0 0 0 0 0 1.2395 -0.9790 6.0684 H 0 0 0 0 0 0 -1.0912 0.7876 5.3309 H 0 0 0 0 0 0 -0.1005 1.5864 3.3921 H 0 0 0 0 0 0 1.3201 3.0950 3.9159 H 0 0 0 0 0 0 -1.6240 -1.5580 5.3401 H 0 0 0 0 0 0 -0.4270 -2.7246 5.9425 H 0 0 0 0 0 0 -0.2483 1.7763 7.0232 H 0 0 0 0 0 0 -1.7469 -1.8333 7.6710 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 32 1 0 0 0 17 31 1 0 0 0 18 28 1 0 0 0 M END > SPH1-056-727 > (NSC363818) NationalCancerInstitute > (NSC363818) NSC363818 > (NSC363818) 35 > (NSC363818) 35SPH1-056-727 NationalCancerInstitute > (NSC363818) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.681163 $$$$ 35SPH1-224-976 CONCORD 4.0.7 3D 1.00000 ... 24 24 0 0 0 0 1 -2.5332 0.0000 -2.6973 C 0 0 0 0 0 0 -1.1166 0.0000 -2.1247 C 0 0 0 0 0 0 -1.1799 0.0000 -0.6961 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.4800 C 0 0 0 0 0 0 1.1797 0.0000 2.1155 C 0 0 0 0 0 0 2.3528 0.0000 1.4078 N 0 0 0 0 0 0 2.3582 0.0000 0.0778 C 0 0 0 0 0 0 3.4462 0.0000 -0.5375 O 0 0 0 0 0 0 1.1553 0.0000 -0.6384 N 0 0 0 0 0 0 1.2164 0.0000 3.6250 C 0 0 0 0 0 0 2.8840 -0.2229 4.1746 Cl 0 0 0 0 0 0 0.2111 -1.3206 4.2397 Cl 0 0 0 0 0 0 0.5972 1.5437 4.2302 Cl 0 0 0 0 0 0 -1.2620 0.0000 2.2336 N 0 0 0 0 0 0 -1.2724 0.3362 3.4032 O 0 0 0 0 0 0 -2.2966 -0.3361 1.6880 O 0 0 0 0 0 0 -2.4699 0.0000 -4.1259 O 0 0 0 0 0 0 3.2312 0.0000 1.9062 H 0 0 0 0 0 0 -0.5882 0.8883 -2.4643 H 0 0 0 0 0 0 -0.5882 -0.8883 -2.4643 H 0 0 0 0 0 0 -3.0617 -0.8883 -2.3577 H 0 0 0 0 0 0 -3.0617 0.8883 -2.3577 H 0 0 0 0 0 0 -3.3592 0.0000 -4.5133 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 10 2 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 18 24 1 0 0 0 M END > SPH1-224-976 > (NSC222733) NationalCancerInstitute > (NSC222733) NSC222733 > (NSC222733) 35 > (NSC222733) 35SPH1-224-976 NationalCancerInstitute > (NSC222733) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.680933 $$$$ 35SPH1-177-107 CONCORD 4.0.7 3D 1.00000 ... 31 32 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.3078 0.0000 2.0328 C 0 0 0 0 0 0 1.3773 0.0000 3.2608 O 0 0 0 0 0 0 2.4053 0.0000 1.2816 N 0 0 0 0 0 0 2.3467 0.0000 -0.0470 C 0 0 0 0 0 0 3.4093 0.0000 -0.7055 O 0 0 0 0 0 0 1.1830 0.0000 -0.6909 N 0 0 0 0 0 0 1.1659 0.0000 -2.1608 C 0 0 1 0 0 0 0.3868 -1.2249 -2.6746 C 0 0 1 0 0 0 -0.3549 -0.6787 -3.9087 C 0 0 1 0 0 0 0.0421 0.8078 -3.9706 C 0 0 2 0 0 0 0.4424 1.1374 -2.6379 O 0 0 0 0 0 0 -1.1192 1.6817 -4.4420 C 0 0 0 0 0 0 -1.5038 1.2914 -5.7628 O 0 0 0 0 0 0 0.0553 -1.3649 -5.0943 O 0 0 0 0 0 0 1.2751 -2.2858 -3.0356 O 0 0 0 0 0 0 -1.1737 0.0000 2.0464 N 0 0 0 0 0 0 3.3089 0.0000 1.7329 H 0 0 0 0 0 0 -0.9366 0.0000 -0.5376 H 0 0 0 0 0 0 -1.0369 -0.4761 2.9266 H 0 0 0 0 0 0 -1.4622 0.9522 2.2201 H 0 0 0 0 0 0 2.1709 0.0000 -2.5775 H 0 0 0 0 0 0 0.8452 0.9790 -4.6843 H 0 0 0 0 0 0 -1.4313 -0.7876 -3.7933 H 0 0 0 0 0 0 -0.3137 -1.5864 -1.9247 H 0 0 0 0 0 0 1.0689 -3.0950 -2.5420 H 0 0 0 0 0 0 -1.9635 1.5580 -3.7670 H 0 0 0 0 0 0 -0.8093 2.7246 -4.4478 H 0 0 0 0 0 0 -0.7029 -1.7763 -5.5379 H 0 0 0 0 0 0 -2.2413 1.8333 -6.0845 H 0 0 0 0 0 0 1 2 2 0 0 0 1 8 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 31 1 0 0 0 16 30 1 0 0 0 17 27 1 0 0 0 18 21 1 0 0 0 18 22 1 0 0 0 M END > SPH1-177-107 > (NSC72560) NationalCancerInstitute > (NSC72560) NSC72560 > (NSC72560) 35 > (NSC72560) 35SPH1-177-107 NationalCancerInstitute > (NSC72560) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.680654 $$$$ 8SPH1-057-896 CONCORD 4.0.7 3D 1.00000 ... 35 37 0 0 1 0 1 2.4439 0.8424 0.8463 C 0 0 1 0 0 0 0.2220 1.2710 0.4127 N 0 0 0 0 0 0 1.9341 -0.1535 -0.1675 C 0 0 0 0 0 0 1.2436 1.7092 1.1428 C 0 0 0 0 0 0 0.5872 0.1607 -0.3849 C 0 0 0 0 0 0 -1.1216 1.8670 0.4318 C 0 0 0 0 0 0 2.8751 0.1553 2.0238 O 0 0 0 0 0 0 3.4991 1.6184 0.2728 O 0 0 0 0 0 0 2.5223 -1.2238 -0.8521 C 0 0 0 0 0 0 -0.1713 -0.5952 -1.2868 C 0 0 0 0 0 0 -1.9572 1.1905 1.4921 C 0 0 0 0 0 0 1.2154 2.6578 1.9253 O 0 0 0 0 0 0 -1.4870 0.3139 2.1543 O 0 0 0 0 0 0 1.7639 -1.9796 -1.7539 C 0 0 0 0 0 0 0.4171 -1.6654 -1.9713 C 0 0 0 0 0 0 -3.2354 1.5760 1.6919 O 0 0 0 0 0 0 2.5623 -3.4320 -2.6829 Br 0 0 0 0 0 0 5.0978 -0.1117 1.0015 C 0 0 0 0 0 0 3.9162 -0.7796 1.7292 C 0 0 0 0 0 0 4.5829 0.7827 -0.1417 C 0 0 0 0 0 0 -3.9876 0.9065 2.7072 C 0 0 0 0 0 0 -0.1681 -2.2485 -2.6670 H 0 0 0 0 0 0 -1.2102 -0.3527 -1.4544 H 0 0 0 0 0 0 3.5613 -1.4662 -0.6844 H 0 0 0 0 0 0 5.6638 0.4925 1.7075 H 0 0 0 0 0 0 5.7535 -0.8784 0.5946 H 0 0 0 0 0 0 4.2598 0.1590 -0.9724 H 0 0 0 0 0 0 5.3964 1.4039 -0.5105 H 0 0 0 0 0 0 3.5190 -1.5819 1.1111 H 0 0 0 0 0 0 4.2705 -1.2312 2.6534 H 0 0 0 0 0 0 -1.0441 2.9291 0.6541 H 0 0 0 0 0 0 -1.5916 1.7331 -0.5403 H 0 0 0 0 0 0 -4.9916 1.3238 2.7495 H 0 0 0 0 0 0 -4.0456 -0.1549 2.4751 H 0 0 0 0 0 0 -3.4982 1.0410 3.6694 H 0 0 0 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 7 1 0 0 0 1 8 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 5 2 0 0 0 3 9 1 0 0 0 4 12 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 19 1 0 0 0 8 20 1 0 0 0 9 14 2 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 23 1 0 0 0 11 13 2 0 0 0 11 16 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 22 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > SPH1-057-896 > (STOCK1S-83559) InterBioScreen > (STOCK1S-83559) STOCK1S-83559 > (STOCK1S-83559) 8 > (STOCK1S-83559) 8SPH1-057-896 InterBioScreen > (STOCK1S-83559) RO5: 1 RO3: 0 LeadLike: 1 > (STOCK1S-83559) STOCK1S-83559 > (STOCK1S-83559) SC > (STOCK1S-83559) InterBioScreen > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.680584 $$$$ 35SPH1-064-098 CONCORD 4.0.7 3D 1.00000 ... 33 34 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.1671 0.0000 2.0574 N 0 0 0 0 0 0 2.3416 0.0000 1.4334 C 0 0 0 0 0 0 3.3972 0.0000 2.1029 O 0 0 0 0 0 0 2.4087 0.0000 0.0350 N 0 0 0 0 0 0 1.3077 0.0000 -0.6929 C 0 0 0 0 0 0 1.3741 0.0000 -2.0613 N 0 0 0 0 0 0 1.1209 0.0000 3.5267 C 0 0 2 0 0 0 1.7948 1.2721 4.0734 C 0 0 0 0 0 0 1.8407 1.2652 5.6127 C 0 0 1 0 0 0 2.3494 -0.0840 6.1527 C 0 0 2 0 0 0 1.6349 -1.2580 5.4579 C 0 0 1 0 0 0 1.7467 -1.1813 4.0344 O 0 0 0 0 0 0 2.2090 -2.5842 5.9544 C 0 0 0 0 0 0 2.0560 -2.6683 7.3737 O 0 0 0 0 0 0 2.1027 -0.1502 7.5597 O 0 0 0 0 0 0 2.7099 2.3083 6.0613 O 0 0 0 0 0 0 -0.9426 0.0000 1.8670 H 0 0 0 0 0 0 -0.9253 0.0000 -0.5568 H 0 0 0 0 0 0 2.2141 0.4761 -2.3576 H 0 0 0 0 0 0 0.5667 0.4761 -2.4376 H 0 0 0 0 0 0 0.0638 0.0000 3.7843 H 0 0 0 0 0 0 2.8071 1.3423 3.6808 H 0 0 0 0 0 0 1.2468 2.1473 3.7309 H 0 0 0 0 0 0 0.5861 -1.2758 5.7469 H 0 0 0 0 0 0 3.4198 -0.1603 5.9732 H 0 0 0 0 0 0 0.8414 1.4514 6.0007 H 0 0 0 0 0 0 3.2653 -2.6401 5.6996 H 0 0 0 0 0 0 1.6780 -3.4085 5.4829 H 0 0 0 0 0 0 2.9317 -0.2481 8.0538 H 0 0 0 0 0 0 2.2298 2.9499 6.6079 H 0 0 0 0 0 0 2.4140 -3.5035 7.7130 H 0 0 0 0 0 0 1 2 2 0 0 0 1 7 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 33 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 M END > SPH1-064-098 > (NSC382930) NationalCancerInstitute > (NSC382930) NSC382930 > (NSC382930) 35 > (NSC382930) 35SPH1-064-098 NationalCancerInstitute > (NSC382930) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.680128 $$$$ 8SPH1-352-474 CONCORD 4.0.7 3D 1.00000 ... 36 39 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 1.5099 C 0 0 0 0 0 0 1.4223 0.0000 -0.5069 C 0 0 0 0 0 0 0.9868 -0.6869 2.1014 C 0 0 0 0 0 0 -0.7697 -1.1899 -0.5210 C 0 0 0 0 0 0 2.3106 -0.6869 0.2241 C 0 0 0 0 0 0 -0.7697 1.1899 -0.5210 C 0 0 0 0 0 0 1.9346 -1.3467 1.3644 O 0 0 0 0 0 0 -1.8065 -0.7412 -1.2229 N 0 0 0 0 0 0 1.0813 -0.7527 3.5769 C 0 0 0 0 0 0 -0.9600 0.6683 2.2664 O 0 0 0 0 0 0 -1.8471 0.6729 -1.2503 C 0 0 0 0 0 0 0.0345 -0.0240 4.3276 C 0 0 0 0 0 0 1.8051 0.7032 -1.7158 C 0 0 0 0 0 0 -0.9182 0.6392 3.6584 C 0 0 0 0 0 0 2.1113 1.2658 -2.6830 N 0 0 0 0 0 0 -0.6018 2.5752 -0.4074 C 0 0 0 0 0 0 -0.4865 -2.3714 -0.3293 O 0 0 0 0 0 0 1.9765 -1.3759 4.1454 O 0 0 0 0 0 0 3.6201 -0.7304 -0.1762 N 0 0 0 0 0 0 -2.7566 1.5410 -1.8660 C 0 0 0 0 0 0 -1.5114 3.4434 -1.0231 C 0 0 0 0 0 0 -2.5887 2.9263 -1.7524 C 0 0 0 0 0 0 -1.3495 4.7791 -0.9135 F 0 0 0 0 0 0 -1.9798 1.3781 4.4376 C 0 0 0 0 0 0 -1.5446 2.7179 4.6836 O 0 0 0 0 0 0 0.0385 -0.0268 5.4076 H 0 0 0 0 0 0 -2.4820 -1.3367 -1.6801 H 0 0 0 0 0 0 -3.2904 3.5960 -2.2273 H 0 0 0 0 0 0 -3.5877 1.1421 -2.4286 H 0 0 0 0 0 0 0.2292 2.9741 0.1551 H 0 0 0 0 0 0 4.2170 -0.8207 0.6334 H 0 0 0 0 0 0 3.8494 0.1200 -0.6704 H 0 0 0 0 0 0 -2.1515 0.8728 5.3857 H 0 0 0 0 0 0 -2.9040 1.3966 3.8639 H 0 0 0 0 0 0 -2.2115 3.2137 5.1840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 5 1 0 0 0 1 7 1 0 0 0 2 4 2 0 0 0 2 11 1 0 0 0 3 6 2 0 0 0 3 14 1 0 0 0 4 8 1 0 0 0 4 10 1 0 0 0 5 9 1 0 0 0 5 18 2 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 7 12 2 0 0 0 7 17 1 0 0 0 9 12 1 0 0 0 9 28 1 0 0 0 10 13 1 0 0 0 10 19 2 0 0 0 11 15 1 0 0 0 12 21 1 0 0 0 13 15 2 0 0 0 13 27 1 0 0 0 14 16 3 0 0 0 15 25 1 0 0 0 17 22 2 0 0 0 17 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 23 2 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 29 1 0 0 0 25 26 1 0 0 0 25 34 1 0 0 0 25 35 1 0 0 0 26 36 1 0 0 0 M END > SPH1-352-474 > (STOCK5S-38466) InterBioScreen > (STOCK5S-38466) STOCK5S-38466 > (STOCK5S-38466) 8 > (STOCK5S-38466) 8SPH1-352-474 InterBioScreen 26SPH1-750-432 TimTec > (STOCK5S-38466) RO5: 1 RO3: 0 LeadLike: 1 > (STOCK5S-38466) STOCK5S-38466 > (STOCK5S-38466) SC > (STOCK5S-38466) InterBioScreen > (STOCK5S-38466) 3 > (STOCK5S-38466) 8 > (STOCK5S-38466) 1 > (STOCK5S-38466) -4.810000000000000e-001 > (STOCK5S-38466) 4 > (STOCK5S-38466) 1.385800000000000e+002 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.68012 $$$$ 35SPH1-035-331 CONCORD 4.0.7 3D 1.00000 ... 33 34 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.1814 0.0000 2.0335 N 0 0 0 0 0 0 2.3490 0.0000 1.3966 C 0 0 0 0 0 0 3.4101 0.0000 2.0573 O 0 0 0 0 0 0 2.4054 0.0000 0.0678 N 0 0 0 0 0 0 1.3106 0.0000 -0.6873 C 0 0 0 0 0 0 1.3849 0.0000 -1.9151 O 0 0 0 0 0 0 1.1583 0.0000 3.5033 C 0 0 1 0 0 0 1.9231 -1.2249 4.0383 C 0 0 1 0 0 0 2.6308 -0.6787 5.2922 C 0 0 1 0 0 0 2.2322 0.8078 5.3431 C 0 0 2 0 0 0 1.8685 1.1374 4.0001 O 0 0 0 0 0 0 3.3802 1.6817 5.8462 C 0 0 0 0 0 0 3.7286 1.2914 7.1770 O 0 0 0 0 0 0 2.1882 -1.3649 6.4661 O 0 0 0 0 0 0 0.9850 -2.3844 4.3705 C 0 0 0 0 0 0 1.3826 -3.5826 3.5886 N 0 0 0 0 0 0 0.7594 -4.6211 3.7075 O 0 0 0 0 0 0 2.3317 -3.5260 2.8289 O 0 0 0 0 0 0 3.3094 0.0000 -0.3825 H 0 0 0 0 0 0 -0.9241 0.0000 -0.5588 H 0 0 0 0 0 0 -0.9372 0.0000 1.8766 H 0 0 0 0 0 0 0.1423 0.0000 3.8924 H 0 0 0 0 0 0 2.6302 -1.6140 3.3086 H 0 0 0 0 0 0 1.4099 0.9790 6.0347 H 0 0 0 0 0 0 3.7099 -0.7876 5.2063 H 0 0 0 0 0 0 1.0471 -2.6079 5.4335 H 0 0 0 0 0 0 -0.0364 -2.1085 4.1171 H 0 0 0 0 0 0 4.2426 1.5580 5.1945 H 0 0 0 0 0 0 3.0703 2.7246 5.8435 H 0 0 0 0 0 0 2.9341 -1.7763 6.9303 H 0 0 0 0 0 0 4.4570 1.8333 7.5188 H 0 0 0 0 0 0 1 2 2 0 0 0 1 7 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 26 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 33 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 M END > SPH1-035-331 > (NSC288643) NationalCancerInstitute > (NSC288643) NSC288643 > (NSC288643) 35 > (NSC288643) 35SPH1-035-331 NationalCancerInstitute > (NSC288643) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.680076 $$$$ 8SPH1-357-460 CONCORD 4.0.7 3D 1.00000 ... 39 41 0 0 0 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.4800 C 0 0 0 0 0 0 1.2604 0.0000 -0.3918 N 0 0 0 0 0 0 -1.1917 0.0000 -0.8775 C 0 0 0 0 0 0 2.1023 0.0000 0.7886 N 0 0 0 0 0 0 1.2780 0.0000 1.8828 C 0 0 0 0 0 0 -1.7268 1.2114 -1.3313 C 0 0 0 0 0 0 -1.1048 0.0000 2.2901 O 0 0 0 0 0 0 -1.7840 -1.2114 -1.2537 C 0 0 0 0 0 0 -2.8542 1.2114 -2.1614 C 0 0 0 0 0 0 -1.7946 1.1744 2.4369 C 0 0 0 0 0 0 -2.7766 1.5307 1.5048 C 0 0 0 0 0 0 -3.4464 0.0000 -2.5377 C 0 0 0 0 0 0 -1.1472 2.3969 -0.9633 O 0 0 0 0 0 0 -2.9114 -1.2114 -2.0837 C 0 0 0 0 0 0 -3.4816 2.7309 1.6548 C 0 0 0 0 0 0 1.7387 0.0000 3.3208 C 0 0 0 0 0 0 -4.5496 0.0000 -3.3500 O 0 0 0 0 0 0 -4.4426 3.0795 0.7427 O 0 0 0 0 0 0 -2.2226 3.2186 3.6691 C 0 0 0 0 0 0 -1.5177 2.0184 3.5191 C 0 0 0 0 0 0 -3.2046 3.5748 2.7370 C 0 0 0 0 0 0 -5.1363 4.3146 0.9374 C 0 0 0 0 0 0 3.1123 0.0000 0.8019 H 0 0 0 0 0 0 -3.3683 -2.1460 -2.3740 H 0 0 0 0 0 0 -1.3713 -2.1460 -0.9036 H 0 0 0 0 0 0 -3.2669 2.1460 -2.5116 H 0 0 0 0 0 0 1.8494 -1.0257 3.6662 H 0 0 0 0 0 0 1.0034 0.5128 3.9373 H 0 0 0 0 0 0 2.6954 0.5128 3.3951 H 0 0 0 0 0 0 -2.0090 3.8696 4.5039 H 0 0 0 0 0 0 -0.7601 1.7436 4.2381 H 0 0 0 0 0 0 -2.9903 0.8797 0.6700 H 0 0 0 0 0 0 -3.7485 4.5006 2.8527 H 0 0 0 0 0 0 -1.6210 3.1502 -1.3493 H 0 0 0 0 0 0 -4.8509 -0.9048 -3.5271 H 0 0 0 0 0 0 -5.8625 4.4525 0.1390 H 0 0 0 0 0 0 -5.6505 4.2947 1.8959 H 0 0 0 0 0 0 -4.4236 5.1367 0.9252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 6 2 0 0 0 2 8 1 0 0 0 3 5 1 0 0 0 4 7 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 17 1 0 0 0 7 10 1 0 0 0 7 14 1 0 0 0 8 11 1 0 0 0 9 15 2 0 0 0 9 26 1 0 0 0 10 13 2 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 16 1 0 0 0 12 33 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 14 35 1 0 0 0 15 25 1 0 0 0 16 19 1 0 0 0 16 22 2 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 36 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 34 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > SPH1-357-460 > (STOCK5S-46164) InterBioScreen > (STOCK5S-46164) STOCK5S-46164 > (STOCK5S-46164) 8 > (STOCK5S-46164) 8SPH1-357-460 InterBioScreen > (STOCK5S-46164) RO5: 1 RO3: 0 LeadLike: 1 > (STOCK5S-46164) STOCK5S-46164 > (STOCK5S-46164) SC > (STOCK5S-46164) InterBioScreen > (STOCK5S-46164) 3 > (STOCK5S-46164) 6 > (STOCK5S-46164) 4 > (STOCK5S-46164) 2.665000000000000e+000 > (STOCK5S-46164) 3 > (STOCK5S-46164) 8.760000000000002e+001 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.679927 $$$$ 25SPH1-189-065 CONCORD 4.0.7 3D 1.00000 ... 32 33 0 0 1 0 1 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 1.3300 C 0 0 0 0 0 0 1.1342 0.0000 2.0244 N 0 0 0 0 0 0 2.3465 0.0000 1.3863 C 0 0 0 0 0 0 2.4055 0.0000 0.0476 C 0 0 0 0 0 0 1.1295 0.0000 -0.7021 C 0 0 0 0 0 0 1.1142 0.0000 -1.9320 O 0 0 0 0 0 0 3.7323 0.0000 -0.6733 C 0 0 0 0 0 0 -1.0905 0.0000 1.9409 O 0 0 0 0 0 0 2.1295 0.8078 5.3512 C 0 0 2 0 0 0 2.5290 -0.6787 5.3069 C 0 0 2 0 0 0 1.8423 -1.2249 4.0413 C 0 0 2 0 0 0 1.0866 0.0000 3.4937 C 0 0 1 0 0 0 1.7883 1.1374 4.0022 O 0 0 0 0 0 0 3.2691 1.6817 5.8733 C 0 0 0 0 0 0 3.5951 1.2914 7.2098 O 0 0 0 0 0 0 2.0669 -1.3649 6.4733 O 0 0 0 0 0 0 0.9389 -2.2858 4.3628 O 0 0 0 0 0 0 -0.8827 0.0000 -0.4906 H 0 0 0 0 0 0 3.2586 0.0000 1.9647 H 0 0 0 0 0 0 4.0510 -1.0257 -0.8464 H 0 0 0 0 0 0 4.4751 0.5128 -0.0659 H 0 0 0 0 0 0 3.6268 0.5128 -1.6270 H 0 0 0 0 0 0 0.0642 0.0000 3.8657 H 0 0 0 0 0 0 1.2958 0.9790 6.0289 H 0 0 0 0 0 0 3.6094 -0.7876 5.2390 H 0 0 0 0 0 0 2.5752 -1.5864 3.3230 H 0 0 0 0 0 0 1.1666 -3.0950 3.8788 H 0 0 0 0 0 0 4.1422 1.5580 5.2361 H 0 0 0 0 0 0 2.9592 2.7246 5.8654 H 0 0 0 0 0 0 2.8048 -1.7763 6.9498 H 0 0 0 0 0 0 4.3177 1.8333 7.5637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 9 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 15 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 32 1 0 0 0 17 31 1 0 0 0 18 28 1 0 0 0 M END > SPH1-189-065 > (535893) Sigma_Aldrich_Family > (535893) 535893 > (535893) 25 > (535893) 25SPH1-189-065 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (535893) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2004 SIGMA-ALDRICH CO. > 535893 > 53,589-3 > ALDRICH > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.679286 $$$$ 35SPH1-181-263 CONCORD 4.0.7 3D 1.00000 ... 35 36 0 0 1 0 1 -1.2937 0.0000 -0.7786 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.1830 0.0000 2.0309 N 0 0 0 0 0 0 2.3467 0.0000 1.3870 C 0 0 0 0 0 0 3.4093 0.0000 2.0455 O 0 0 0 0 0 0 2.4053 0.0000 0.0583 N 0 0 0 0 0 0 1.3078 0.0000 -0.6928 C 0 0 0 0 0 0 1.3773 0.0000 -1.9208 O 0 0 0 0 0 0 1.1659 0.0000 3.5008 C 0 0 1 0 0 0 0.4732 1.2746 4.0176 C 0 0 1 0 0 0 0.3708 1.2559 5.5540 C 0 0 2 0 0 0 -0.1587 -0.0924 6.0764 C 0 0 1 0 0 0 0.5807 -1.2658 5.4071 C 0 0 2 0 0 0 0.5227 -1.1836 3.9806 O 0 0 0 0 0 0 -0.0137 -2.5906 5.8763 C 0 0 0 0 0 0 0.0382 -0.1584 7.4912 O 0 0 0 0 0 0 -0.5079 2.3012 5.9783 O 0 0 0 0 0 0 1.2294 2.4182 3.6109 O 0 0 0 0 0 0 3.3089 0.0000 -0.3929 H 0 0 0 0 0 0 -0.9366 0.0000 1.8776 H 0 0 0 0 0 0 -1.6044 1.0257 -0.9657 H 0 0 0 0 0 0 -2.0625 -0.5128 -0.2046 H 0 0 0 0 0 0 -1.1463 -0.5128 -1.7268 H 0 0 0 0 0 0 2.2123 0.0000 3.7984 H 0 0 0 0 0 0 1.6177 -1.2861 5.7355 H 0 0 0 0 0 0 -0.5267 1.3353 3.5932 H 0 0 0 0 0 0 1.3547 1.4420 5.9796 H 0 0 0 0 0 0 -1.2218 -0.1681 5.8573 H 0 0 0 0 0 0 0.6991 3.0033 3.0476 H 0 0 0 0 0 0 -1.0596 -2.6435 5.5812 H 0 0 0 0 0 0 0.0612 -2.6584 6.9595 H 0 0 0 0 0 0 0.5331 -3.4144 5.4225 H 0 0 0 0 0 0 -0.8077 -0.2559 7.9558 H 0 0 0 0 0 0 -0.0433 2.9379 6.5437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 26 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 30 1 0 0 0 M END > SPH1-181-263 > (NSC76243) NationalCancerInstitute > (NSC76243) NSC76243 > (NSC76243) 35 > (NSC76243) 35SPH1-181-263 NationalCancerInstitute > (NSC76243) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.679265 $$$$ 35SPH1-077-844 CONCORD 4.0.7 3D 1.00000 ... 31 33 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.3042 0.0000 2.0395 C 0 0 0 0 0 0 0.9857 0.0000 3.4028 N 0 0 0 0 0 0 -0.3264 0.0000 3.5460 C 0 0 0 0 0 0 -0.9506 0.0000 2.3265 N 0 0 0 0 0 0 2.4102 0.0000 1.3190 N 0 0 0 0 0 0 2.3489 0.0000 -0.0796 C 0 0 0 0 0 0 3.4062 0.0000 -0.7465 O 0 0 0 0 0 0 1.1749 0.0000 -0.7045 N 0 0 0 0 0 0 1.1374 0.0000 -2.1740 C 0 0 1 0 0 0 0.3512 -1.2249 -2.6770 C 0 0 1 0 0 0 -0.4075 -0.6787 -3.9007 C 0 0 1 0 0 0 -0.0113 0.8078 -3.9680 C 0 0 2 0 0 0 0.4074 1.1374 -2.6411 O 0 0 0 0 0 0 -1.1791 1.6817 -4.4233 C 0 0 0 0 0 0 -1.5820 1.2914 -5.7387 O 0 0 0 0 0 0 -0.0137 -1.3649 -5.0919 O 0 0 0 0 0 0 1.2345 -2.2858 -3.0503 O 0 0 0 0 0 0 -1.9497 0.0000 2.1786 H 0 0 0 0 0 0 -0.8389 0.0000 4.4966 H 0 0 0 0 0 0 -0.9397 0.0000 -0.5322 H 0 0 0 0 0 0 2.1366 0.0000 -2.6047 H 0 0 0 0 0 0 0.7818 0.9790 -4.6929 H 0 0 0 0 0 0 -1.4821 -0.7876 -3.7704 H 0 0 0 0 0 0 -0.3387 -1.5864 -1.9175 H 0 0 0 0 0 0 1.0352 -3.0950 -2.5539 H 0 0 0 0 0 0 -2.0139 1.5580 -3.7366 H 0 0 0 0 0 0 -0.8693 2.7246 -4.4334 H 0 0 0 0 0 0 -0.7780 -1.7763 -5.5249 H 0 0 0 0 0 0 -2.3239 1.8333 -6.0501 H 0 0 0 0 0 0 1 2 2 0 0 0 1 10 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 6 1 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 31 1 0 0 0 18 30 1 0 0 0 19 27 1 0 0 0 M END > SPH1-077-844 > (NSC522402) NationalCancerInstitute > (NSC522402) NSC522402 > (NSC522402) 35 > (NSC522402) 35SPH1-077-844 NationalCancerInstitute > (NSC522402) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.679264 $$$$ 35SPH1-037-038 CONCORD 4.0.7 3D 1.00000 ... 32 33 0 0 1 0 1 -0.7670 -1.2123 -0.5200 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0.0000 0.0000 1.5399 C 0 0 1 0 0 0 0.8389 1.1702 2.0861 C 0 0 2 0 0 0 2.2055 1.2721 1.3835 C 0 0 1 0 0 0 2.0421 1.1779 -0.1448 C 0 0 2 0 0 0 1.3283 0.0000 -0.5294 O 0 0 0 0 0 0 3.3618 1.1976 -0.7919 N 0 0 0 0 0 0 4.2622 0.2003 -0.5243 C 0 0 0 0 0 0 5.4690 0.2051 -1.1067 C 0 0 0 0 0 0 5.7855 1.3129 -2.0357 C 0 0 0 0 0 0 6.8751 1.3760 -2.6029 O 0 0 0 0 0 0 4.8510 2.2378 -2.2361 N 0 0 0 0 0 0 3.6681 2.1835 -1.6305 C 0 0 0 0 0 0 2.8254 3.0791 -1.8544 O 0 0 0 0 0 0 6.7207 -1.1526 -0.7548 Br 0 0 0 0 0 0 2.8122 2.5238 1.7150 O 0 0 0 0 0 0 1.0454 0.9847 3.4889 O 0 0 0 0 0 0 -1.3446 0.1262 2.0099 O 0 0 0 0 0 0 1.5280 2.0613 -0.5179 H 0 0 0 0 0 0 -0.5469 0.8643 -0.3707 H 0 0 0 0 0 0 0.4193 -0.9381 1.8975 H 0 0 0 0 0 0 0.2925 2.0996 1.9404 H 0 0 0 0 0 0 2.8448 0.4608 1.7254 H 0 0 0 0 0 0 -0.2748 -2.1234 -0.1863 H 0 0 0 0 0 0 -1.7851 -1.1890 -0.1369 H 0 0 0 0 0 0 -0.7881 -1.1890 -1.6075 H 0 0 0 0 0 0 -1.5999 -0.6423 2.5437 H 0 0 0 0 0 0 5.0450 3.0030 -2.8661 H 0 0 0 0 0 0 3.9981 -0.5931 0.1590 H 0 0 0 0 0 0 3.6581 2.3903 2.1706 H 0 0 0 0 0 0 0.6598 1.7157 3.9967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 28 1 0 0 0 M END > SPH1-037-038 > (NSC294805) NationalCancerInstitute > (NSC294805) NSC294805 > (NSC294805) 35 > (NSC294805) 35SPH1-037-038 NationalCancerInstitute > (NSC294805) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.679017 $$$$ 25SPH1-148-143 CONCORD 4.0.7 3D 1.00000 ... 32 33 0 0 1 0 1 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0.0000 0.0000 1.3300 C 0 0 0 0 0 0 1.1342 0.0000 2.0244 N 0 0 0 0 0 0 2.3465 0.0000 1.3863 C 0 0 0 0 0 0 2.4055 0.0000 0.0476 C 0 0 0 0 0 0 1.1295 0.0000 -0.7021 C 0 0 0 0 0 0 1.1142 0.0000 -1.9320 O 0 0 0 0 0 0 -1.0905 0.0000 1.9409 O 0 0 0 0 0 0 3.7323 0.0000 -0.6733 C 0 0 0 0 0 0 1.0866 0.0000 3.4937 C 0 0 1 0 0 0 1.7911 -1.1359 4.0018 O 0 0 0 0 0 0 2.2035 -0.8554 5.3420 C 0 0 2 0 0 0 2.3629 0.6757 5.3839 C 0 0 1 0 0 0 1.8453 1.2233 4.0409 C 0 0 2 0 0 0 3.5080 -1.5693 5.6931 C 0 0 0 0 0 0 3.8956 -1.2257 7.0260 O 0 0 0 0 0 0 0.9723 2.3397 4.2314 O 0 0 0 0 0 0 1.5600 1.2010 6.4442 O 0 0 0 0 0 0 -0.8827 0.0000 -0.4906 H 0 0 0 0 0 0 3.2586 0.0000 1.9647 H 0 0 0 0 0 0 4.0510 -1.0257 -0.8464 H 0 0 0 0 0 0 4.4751 0.5128 -0.0659 H 0 0 0 0 0 0 3.6268 0.5128 -1.6270 H 0 0 0 0 0 0 0.0659 0.0000 3.8704 H 0 0 0 0 0 0 1.4731 -1.2041 6.0691 H 0 0 0 0 0 0 2.6644 1.5108 3.3850 H 0 0 0 0 0 0 3.4179 0.9212 5.4859 H 0 0 0 0 0 0 1.2876 3.1151 3.7413 H 0 0 0 0 0 0 4.2874 -1.2631 4.9985 H 0 0 0 0 0 0 3.3626 -2.6453 5.6237 H 0 0 0 0 0 0 2.1026 1.6927 7.0804 H 0 0 0 0 0 0 4.7231 -1.6679 7.2723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 8 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 27 1 0 0 0 14 17 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 32 1 0 0 0 17 28 1 0 0 0 18 31 1 0 0 0 M END > SPH1-148-143 > (R752002) Sigma_Aldrich_Family > (R752002) R752002 > (R752002) 25 > (R752002) 25SPH1-148-143 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (R752002) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2004 SIGMA-ALDRICH CO. > R752002 > R75,200-2 > SALOR > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.679014 $$$$ 35SPH1-121-899 CONCORD 4.0.7 3D 1.00000 ... 32 34 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.7062 0.0000 1.8107 S 0 0 0 0 0 0 2.3864 0.0000 0.1767 C 0 0 0 0 0 0 1.3304 0.0000 -0.6482 C 0 0 0 0 0 0 1.5143 0.0000 -2.0058 N 0 0 0 0 0 0 2.7381 0.0000 -2.5265 C 0 0 0 0 0 0 2.8734 0.0000 -3.7692 O 0 0 0 0 0 0 3.8212 0.0000 -1.7547 N 0 0 0 0 0 0 3.7375 0.0000 -0.4273 C 0 0 0 0 0 0 4.7480 0.0000 0.2739 O 0 0 0 0 0 0 0.3454 0.0000 -2.8973 C 0 0 1 0 0 0 -0.5391 -1.2249 -2.5996 C 0 0 1 0 0 0 -1.9682 -0.6787 -2.7749 C 0 0 1 0 0 0 -1.7725 0.8078 -3.1259 C 0 0 2 0 0 0 -0.4759 1.1374 -2.6209 O 0 0 0 0 0 0 -2.8590 1.6817 -2.5009 C 0 0 0 0 0 0 -4.1367 1.2914 -3.0109 O 0 0 0 0 0 0 -2.6499 -1.3649 -3.8281 O 0 0 0 0 0 0 -0.2766 -2.2858 -3.5219 O 0 0 0 0 0 0 -0.8592 0.0000 1.9942 H 0 0 0 0 0 0 -0.9157 0.0000 -0.5725 H 0 0 0 0 0 0 4.7331 0.0000 -2.1888 H 0 0 0 0 0 0 0.6358 0.0000 -3.9458 H 0 0 0 0 0 0 -1.8405 0.9790 -4.1982 H 0 0 0 0 0 0 -2.5399 -0.7876 -1.8556 H 0 0 0 0 0 0 -0.3794 -1.5864 -1.5860 H 0 0 0 0 0 0 -0.0146 -3.0950 -3.0556 H 0 0 0 0 0 0 -2.8468 1.5580 -1.4200 H 0 0 0 0 0 0 -2.6727 2.7246 -2.7487 H 0 0 0 0 0 0 -3.4663 -1.7763 -3.5037 H 0 0 0 0 0 0 -4.8442 1.8333 -2.6279 H 0 0 0 0 0 0 1 2 2 0 0 0 1 5 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 32 1 0 0 0 19 31 1 0 0 0 20 28 1 0 0 0 M END > SPH1-121-899 > (NSC676689) NationalCancerInstitute > (NSC676689) NSC676689 > (NSC676689) 35 > (NSC676689) 35SPH1-121-899 NationalCancerInstitute > (NSC676689) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.678873 $$$$ 35SPH1-208-341 CONCORD 4.0.7 3D 1.00000 ... 33 35 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 N 0 0 0 0 0 0 1.1466 0.0000 2.0334 C 0 0 0 0 0 0 2.3672 0.0000 1.3477 C 0 0 0 0 0 0 2.3343 0.0000 -0.0518 C 0 0 0 0 0 0 1.1525 0.0000 -0.6834 N 0 0 0 0 0 0 3.6834 0.0000 -0.4787 N 0 0 0 0 0 0 4.4706 0.0000 0.6424 C 0 0 0 0 0 0 3.7154 0.0000 1.7250 N 0 0 0 0 0 0 4.1544 0.0000 -1.8713 C 0 0 1 0 0 0 3.5895 -1.2249 -2.6142 C 0 0 1 0 0 0 3.2986 -0.6787 -4.0244 C 0 0 1 0 0 0 3.6938 0.8078 -3.9512 C 0 0 2 0 0 0 3.6299 1.1374 -2.5612 O 0 0 0 0 0 0 2.7653 1.6714 -4.7711 C 0 0 0 0 0 0 1.5592 1.6793 -4.5296 O 0 0 0 0 0 0 3.2516 2.4236 -5.7543 N 0 0 0 0 0 0 2.4153 3.2014 -6.4927 O 0 0 0 0 0 0 4.0786 -1.3649 -5.0071 O 0 0 0 0 0 0 4.5473 -2.2858 -2.6605 O 0 0 0 0 0 0 1.1241 0.0000 3.4352 N 0 0 0 0 0 0 5.5506 0.0000 0.6408 H 0 0 0 0 0 0 -0.9384 0.0000 -0.5345 H 0 0 0 0 0 0 0.2415 0.0000 3.9261 H 0 0 0 0 0 0 1.9906 0.0000 3.9541 H 0 0 0 0 0 0 5.2407 0.0000 -1.9314 H 0 0 0 0 0 0 4.6880 0.9790 -4.3585 H 0 0 0 0 0 0 2.2448 -0.7876 -4.2722 H 0 0 0 0 0 0 2.6801 -1.5864 -2.1389 H 0 0 0 0 0 0 4.1892 -3.0950 -2.2631 H 0 0 0 0 0 0 3.5102 -1.7763 -5.6769 H 0 0 0 0 0 0 4.2419 2.4171 -5.9525 H 0 0 0 0 0 0 2.9054 3.6925 -7.1706 H 0 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 31 1 0 0 0 20 30 1 0 0 0 21 24 1 0 0 0 21 25 1 0 0 0 M END > SPH1-208-341 > (NSC147077) NationalCancerInstitute > (NSC147077) NSC147077 > (NSC147077) 35 > (NSC147077) 35SPH1-208-341 NationalCancerInstitute 35SPH1-208-342 NationalCancerInstitute > (NSC147077) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.67883 $$$$ 25SPH1-181-999 CONCORD 4.0.7 3D 1.00000 ... 47 48 0 0 1 0 1 -0.6921 -1.1600 -0.4692 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 -0.4405 1.1409 -0.7410 O 0 0 0 0 0 0 0.2734 2.3188 -0.3565 C 0 0 2 0 0 0 0.0379 2.6704 1.1242 C 0 0 1 0 0 0 0.3726 1.4710 2.0303 C 0 0 2 0 0 0 -0.2575 0.1661 1.5092 C 0 0 2 0 0 0 0.8699 3.7769 1.4826 O 0 0 0 0 0 0 -0.1421 3.4921 -1.2428 C 0 0 0 0 0 0 -0.1114 1.7311 3.3506 O 0 0 0 0 0 0 0.2912 -0.9842 2.2418 N 0 0 0 0 0 0 -1.8416 -0.8193 -1.2485 C 0 0 2 0 0 0 -2.9440 -1.8761 -1.0498 C 0 0 2 0 0 0 -4.0793 -1.6198 -1.8808 O 0 0 0 0 0 0 -3.7339 -1.6804 -3.2671 C 0 0 2 0 0 0 -2.6947 -0.6079 -3.6433 C 0 0 1 0 0 0 -1.4550 -0.7063 -2.7349 C 0 0 1 0 0 0 -3.3705 -1.9143 0.4169 C 0 0 0 0 0 0 -0.6433 0.4562 -2.9213 O 0 0 0 0 0 0 -2.2995 -0.7632 -5.0507 N 0 0 0 0 0 0 -4.9127 -1.4874 -4.0532 O 0 0 0 0 0 0 0.6058 4.6545 -0.8762 O 0 0 0 0 0 0 -2.4984 -2.7834 1.1443 O 0 0 0 0 0 0 1.3372 2.1843 -0.5409 H 0 0 0 0 0 0 1.0654 -0.1442 -0.1665 H 0 0 0 0 0 0 -1.3275 0.1656 1.7059 H 0 0 0 0 0 0 -1.0055 2.9447 1.2650 H 0 0 0 0 0 0 1.4528 1.3512 2.0791 H 0 0 0 0 0 0 -0.4665 -1.5529 2.5918 H 0 0 0 0 0 0 0.8669 -1.5350 1.6214 H 0 0 0 0 0 0 0.6166 1.7438 3.9914 H 0 0 0 0 0 0 0.3365 4.5331 1.7734 H 0 0 0 0 0 0 -1.2042 3.6877 -1.1112 H 0 0 0 0 0 0 0.0553 3.2475 -2.2843 H 0 0 0 0 0 0 0.3590 5.4144 -1.4263 H 0 0 0 0 0 0 -2.1810 0.1458 -0.8783 H 0 0 0 0 0 0 -2.5485 -2.8681 -1.2580 H 0 0 0 0 0 0 -3.1370 0.3828 -3.5625 H 0 0 0 0 0 0 -3.3283 -2.6647 -3.4913 H 0 0 0 0 0 0 -0.8723 -1.5800 -3.0195 H 0 0 0 0 0 0 -3.3164 -0.9121 0.8365 H 0 0 0 0 0 0 -4.3917 -2.2828 0.4882 H 0 0 0 0 0 0 0.2292 0.3397 -2.5141 H 0 0 0 0 0 0 -5.0922 -2.2634 -4.6069 H 0 0 0 0 0 0 -3.1150 -0.6790 -5.6405 H 0 0 0 0 0 0 -1.6323 -0.0452 -5.2942 H 0 0 0 0 0 0 -2.7497 -2.8241 2.0803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 12 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 6 28 1 0 0 0 7 11 1 0 0 0 7 26 1 0 0 0 8 32 1 0 0 0 9 22 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 31 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 38 1 0 0 0 17 19 1 0 0 0 17 40 1 0 0 0 18 23 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 44 1 0 0 0 22 35 1 0 0 0 23 47 1 0 0 0 M END > SPH1-181-999 > (417963) Sigma_Aldrich_Family > (417963) 417963 > (417963) 25 > (417963) 25SPH1-181-999 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) 25SPH1-182-076 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) 25SPH1-194-879 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (417963) RO5: 0 RO3: 0 LeadLike: 0 > (C) 2004 SIGMA-ALDRICH CO. > 417963 > 41,796-3 > ALDRICH > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.678729 $$$$ 25SPH1-101-126 CONCORD 4.0.7 3D 1.00000 ... 37 39 0 0 1 0 1 3.7272 2.2468 2.0357 N 0 0 0 0 0 0 1.4315 1.8791 1.9039 N 0 0 0 0 0 0 -1.4561 -0.8003 -0.3633 O 0 0 0 0 0 0 0.4829 1.8386 -0.4509 N 0 0 0 0 0 0 -0.4341 -1.9825 -0.2126 P 0 0 0 0 0 0 -0.4760 -2.4937 1.1650 O 0 0 0 0 0 0 2.4092 2.2013 -1.4590 N 0 0 0 0 0 0 1.4605 1.9486 0.5662 C 0 0 0 0 0 0 2.6782 2.1786 -0.0853 C 0 0 0 0 0 0 3.8263 2.3276 0.7018 C 0 0 0 0 0 0 1.1191 2.0005 -1.6534 C 0 0 0 0 0 0 2.5474 2.0257 2.6312 C 0 0 0 0 0 0 5.0705 2.5596 0.0990 N 0 0 0 0 0 0 -0.8148 -3.1337 -1.2099 O 0 0 0 0 0 0 1.0133 -1.4673 -0.5358 O 0 0 0 0 0 0 -2.7089 2.0616 1.1216 C 0 0 2 0 0 0 -2.3584 0.5957 1.4366 C 0 0 2 0 0 0 -1.1588 0.2814 0.5236 C 0 0 2 0 0 0 -0.9533 1.5950 -0.2533 C 0 0 1 0 0 0 -1.5095 2.6178 0.5768 O 0 0 0 0 0 0 -3.1608 2.8139 2.3724 C 0 0 0 0 0 0 -4.3409 2.2002 2.8973 O 0 0 0 0 0 0 -3.4612 -0.2659 1.1429 O 0 0 0 0 0 0 0.6359 1.9685 -2.6188 H 0 0 0 0 0 0 2.4953 1.9651 3.7082 H 0 0 0 0 0 0 5.8964 2.6665 0.6703 H 0 0 0 0 0 0 5.1410 2.6198 -0.9068 H 0 0 0 0 0 0 -1.4908 1.5532 -1.1984 H 0 0 0 0 0 0 -3.5386 2.1340 0.4214 H 0 0 0 0 0 0 -0.2765 0.0301 1.1086 H 0 0 0 0 0 0 -2.0890 0.4784 2.4841 H 0 0 0 0 0 0 -2.3714 2.7808 3.1204 H 0 0 0 0 0 0 -3.3739 3.8494 2.1157 H 0 0 0 0 0 0 -3.7314 -0.7653 1.9293 H 0 0 0 0 0 0 -4.6477 2.6613 3.6938 H 0 0 0 0 0 0 -0.1713 -3.8512 -1.0991 H 0 0 0 0 0 0 1.6259 -2.2128 -0.4365 H 0 0 0 0 0 0 1 10 2 0 0 0 1 12 1 0 0 0 2 8 1 0 0 0 2 12 2 0 0 0 3 5 1 0 0 0 3 18 1 0 0 0 4 8 1 0 0 0 4 11 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 5 15 1 0 0 0 7 9 1 0 0 0 7 11 2 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 13 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 21 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 35 1 0 0 0 23 34 1 0 0 0 M END > SPH1-101-126 > (A9396) Sigma_Aldrich_Family > (A9396) A9396 > (A9396) 25 > (A9396) 25SPH1-101-126 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (A9396) RO5: 0 RO3: 0 LeadLike: 0 > (C) 2000 SIGMA-ALDRICH CO. > SIGMA > A9396 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.678701 $$$$ 25SPH1-064-803 CONCORD 4.0.7 3D 1.00000 ... 25 25 0 0 1 0 1 -1.6441 0.6318 0.0669 C 0 0 2 0 0 0 -0.6319 -0.4564 0.4221 C 0 0 1 0 0 0 1.2147 1.0732 0.0687 O 0 0 0 0 0 0 3.3020 1.5132 -0.7534 O 0 0 0 0 0 0 1.6546 -0.8985 1.3667 C 0 0 0 0 0 0 2.9593 -0.2057 0.9313 C 0 0 2 0 0 0 2.5495 0.8917 -0.0214 C 0 0 0 0 0 0 0.6188 0.1867 1.0194 C 0 0 2 0 0 0 -2.8948 -0.0113 -0.5304 C 0 0 0 0 0 0 -3.8421 1.0070 -0.8629 O 0 0 0 0 0 0 -1.2095 -1.3516 1.3759 O 0 0 0 0 0 0 -1.0664 1.5270 -0.8869 O 0 0 0 0 0 0 3.7761 -1.1483 0.2321 O 0 0 0 0 0 0 1.4795 -1.8179 0.8119 H 0 0 0 0 0 0 1.6553 -1.1326 2.4292 H 0 0 0 0 0 0 0.3400 0.7357 1.9163 H 0 0 0 0 0 0 3.4314 0.2407 1.8039 H 0 0 0 0 0 0 -0.3623 -1.0080 -0.4761 H 0 0 0 0 0 0 4.6424 -1.2413 0.6584 H 0 0 0 0 0 0 -1.9137 1.1834 0.9650 H 0 0 0 0 0 0 -2.0068 -1.7730 1.0187 H 0 0 0 0 0 0 -3.3342 -0.6925 0.1953 H 0 0 0 0 0 0 -2.6252 -0.5630 -1.4287 H 0 0 0 0 0 0 -1.6917 2.2282 -1.1285 H 0 0 0 0 0 0 -4.6465 0.6222 -1.2447 H 0 0 0 0 0 0 1 2 1 0 0 0 1 9 1 0 0 0 1 12 1 0 0 0 1 20 1 0 0 0 2 8 1 0 0 0 2 11 1 0 0 0 2 18 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 7 2 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 5 14 1 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 17 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 25 1 0 0 0 11 21 1 0 0 0 12 24 1 0 0 0 13 19 1 0 0 0 M END > SPH1-064-803 > (S645664) Sigma_Aldrich_Family > (S645664) S645664 > (S645664) 25 > (S645664) 25SPH1-064-803 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (S645664) RO5: 1 RO3: 0 LeadLike: 1 > (C) 2000 SIGMA-ALDRICH CO. > SALOR > S645664 > > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.678648 $$$$ 8SPH1-149-485 CONCORD 4.0.7 3D 1.00000 ... 45 47 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.5099 C 0 0 1 0 0 0 -1.2271 0.0000 -0.6738 C 0 0 0 0 0 0 1.3071 0.4169 2.1037 N 0 3 0 0 0 0 -1.2571 0.0000 -2.0735 C 0 0 0 0 0 0 1.1971 0.0000 -0.7258 C 0 0 0 0 0 0 -1.1158 0.9066 2.0273 C 0 0 0 0 0 0 -3.3913 0.9126 3.0512 C 0 0 0 0 0 0 -0.0599 0.0000 -2.7993 C 0 0 0 0 0 0 1.1671 0.0000 -2.1254 C 0 0 0 0 0 0 -2.1497 0.0659 2.7750 C 0 0 1 0 0 0 -2.2977 0.0000 -2.9645 O 0 0 0 0 0 0 -0.3689 0.0000 -4.1340 O 0 0 0 0 0 0 2.4339 -0.3359 1.4723 C 0 0 0 0 0 0 2.5358 0.0000 -0.0271 C 0 0 0 0 0 0 -1.7384 -0.4030 -4.2173 C 0 0 0 0 0 0 -4.2753 0.1929 3.7364 F 0 0 0 0 0 0 -3.0480 1.9847 3.7596 F 0 0 0 0 0 0 -3.9311 1.2974 1.8981 F 0 0 0 0 0 0 -2.3986 0.0000 0.0363 O 0 0 0 0 0 0 1.2971 0.1788 3.5796 C 0 0 0 0 0 0 1.5071 1.8867 1.9179 C 0 0 0 0 0 0 -2.5116 -1.0645 1.9775 O 0 0 0 0 0 0 -3.6271 -0.0343 -0.6948 C 0 0 0 0 0 0 -1.8244 -1.4783 -4.3592 H 0 0 0 0 0 0 -2.2426 0.0849 -5.0489 H 0 0 0 0 0 0 3.0044 0.9745 -0.1467 H 0 0 0 0 0 0 3.1953 -0.7162 -0.5126 H 0 0 0 0 0 0 2.2689 -1.4044 1.5942 H 0 0 0 0 0 0 3.3668 -0.0738 1.9669 H 0 0 0 0 0 0 2.0907 0.0000 -2.6853 H 0 0 0 0 0 0 -0.2740 -0.9863 1.8783 H 0 0 0 0 0 0 -0.6959 1.6495 2.7022 H 0 0 0 0 0 0 -1.5940 1.4079 1.1885 H 0 0 0 0 0 0 1.1537 -0.8818 3.7749 H 0 0 0 0 0 0 0.4852 0.7439 4.0326 H 0 0 0 0 0 0 2.2451 0.5010 4.0053 H 0 0 0 0 0 0 0.9195 2.2281 1.0682 H 0 0 0 0 0 0 1.1870 2.4125 2.8150 H 0 0 0 0 0 0 2.5604 2.0892 1.7351 H 0 0 0 0 0 0 -4.4635 -0.0299 0.0008 H 0 0 0 0 0 0 -3.6887 0.8385 -1.3415 H 0 0 0 0 0 0 -3.6636 -0.9375 -1.3002 H 0 0 0 0 0 0 -1.7266 -0.2756 3.7173 H 0 0 0 0 0 0 -3.1685 -1.6147 2.4321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 6 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 2 32 1 0 0 0 3 5 1 0 0 0 3 20 1 0 0 0 4 14 1 0 0 0 4 21 1 0 0 0 4 22 1 0 0 0 5 9 2 0 0 0 5 12 1 0 0 0 6 10 2 0 0 0 6 15 1 0 0 0 7 11 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 11 1 0 0 0 8 17 1 0 0 0 8 18 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 31 1 0 0 0 11 23 1 0 0 0 11 44 1 0 0 0 12 16 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 20 24 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 45 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M CHG 1 4 1 M END > SPH1-149-485 > (STOCK1N-25960) InterBioScreen > (STOCK1N-25960) STOCK1N-25960 > (STOCK1N-25960) 8 > (STOCK1N-25960) 8SPH1-149-485 InterBioScreen > (STOCK1N-25960) RO5: 1 RO3: 0 LeadLike: 1 > (STOCK1N-25960) STOCK1N-25960 > (STOCK1N-25960) Eritro/Treo (3:2) > (STOCK1N-25960) I- > (STOCK1N-25960) RAR > (STOCK1N-25960) InterBioScreen > (STOCK1N-25960) 1 > (STOCK1N-25960) 5 > (STOCK1N-25960) 4 > (STOCK1N-25960) -4.430000000000002e-001 > (STOCK1N-25960) 3 > (STOCK1N-25960) 4.792000000000000e+001 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.678646 $$$$ 35SPH1-236-335 CONCORD 4.0.7 3D 1.00000 ... 35 37 0 0 1 0 1 -0.7290 1.2159 -0.5644 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.4299 O 0 0 0 0 0 0 1.0871 -0.8461 1.8133 C 0 0 2 0 0 0 1.9583 -0.2713 2.9456 C 0 0 2 0 0 0 3.3125 -0.5285 2.5650 O 0 0 0 0 0 0 3.3443 -0.2712 1.1587 C 0 0 2 0 0 0 2.0309 -0.8461 0.5964 C 0 0 2 0 0 0 1.3844 0.0000 -0.3580 O 0 0 0 0 0 0 4.4922 -0.9588 0.5502 N 0 0 0 0 0 0 5.4091 -0.2614 -0.1144 C 0 0 0 0 0 0 5.2769 0.9778 -0.2107 O 0 0 0 0 0 0 6.4626 -0.8441 -0.6797 N 0 0 0 0 0 0 6.6582 -2.1981 -0.6061 C 0 0 0 0 0 0 8.0183 -2.9311 -1.3387 S 0 0 0 0 0 0 5.6589 -3.0083 0.1255 C 0 0 0 0 0 0 4.6250 -2.3973 0.6747 N 0 0 0 0 0 0 1.6426 -0.9863 4.2586 C 0 0 0 0 0 0 0.2741 -0.7608 4.6070 O 0 0 0 0 0 0 -0.7290 -1.2159 -0.5644 C 0 0 0 0 0 0 3.3858 0.8010 0.9794 H 0 0 0 0 0 0 1.7949 0.8009 3.0305 H 0 0 0 0 0 0 2.1801 -1.8570 0.2229 H 0 0 0 0 0 0 0.7633 -1.8573 2.0507 H 0 0 0 0 0 0 -0.2560 2.1247 -0.1982 H 0 0 0 0 0 0 -1.7692 1.1950 -0.2464 H 0 0 0 0 0 0 -0.6815 1.1950 -1.6512 H 0 0 0 0 0 0 -0.2560 -2.1247 -0.1982 H 0 0 0 0 0 0 -1.7692 -1.1950 -0.2464 H 0 0 0 0 0 0 -0.6815 -1.1950 -1.6512 H 0 0 0 0 0 0 1.8156 -2.0540 4.1408 H 0 0 0 0 0 0 2.2859 -0.5993 5.0461 H 0 0 0 0 0 0 7.1342 -0.2750 -1.1750 H 0 0 0 0 0 0 5.7730 -4.0790 0.2088 H 0 0 0 0 0 0 0.0494 -1.2059 5.4390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 35 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > SPH1-236-335 > (NSC283419) NationalCancerInstitute > (NSC283419) NSC283419 > (NSC283419) 35 > (NSC283419) 35SPH1-236-335 NationalCancerInstitute > (NSC283419) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.678603 $$$$ 8SPH1-113-758 CONCORD 4.0.7 3D 1.00000 ... 49 52 0 0 1 0 1 0.6684 0.9128 1.1122 N 0 0 0 0 0 0 1.8452 0.3313 1.5044 C 0 0 0 0 0 0 -0.6547 0.6886 1.7121 C 0 0 1 0 0 0 0.9597 1.7688 0.0238 C 0 0 0 0 0 0 2.8360 0.7606 0.7453 N 0 0 0 0 0 0 2.3376 1.6646 -0.2005 C 0 0 0 0 0 0 -1.2415 2.0264 2.1990 C 0 0 1 0 0 0 -1.5652 0.2147 0.7165 O 0 0 0 0 0 0 -1.3865 -2.7319 -0.5146 N 0 0 0 0 0 0 -2.7425 1.8891 1.8824 C 0 0 1 0 0 0 -2.8717 0.5050 1.2201 C 0 0 1 0 0 0 0.2252 2.5788 -0.7509 N 0 0 0 0 0 0 2.8933 2.4220 -1.2386 C 0 0 0 0 0 0 2.1016 3.2125 -1.9759 N 0 0 0 0 0 0 0.0507 -2.4643 -0.6691 C 0 0 0 0 0 0 1.9745 -0.5640 2.5332 N 0 0 0 0 0 0 3.0106 -1.5773 2.4864 N 0 0 0 0 0 0 0.7853 3.2917 -1.7375 C 0 0 0 0 0 0 -2.1269 -2.6537 -1.4774 O 0 0 0 0 0 0 -1.8359 -3.0315 0.5759 O 0 0 0 0 0 0 0.9024 -2.5541 0.4383 C 0 0 0 0 0 0 -1.0253 2.2036 3.6014 O 0 0 0 0 0 0 3.1716 -2.3942 1.4620 C 0 0 0 0 0 0 4.2681 2.3537 -1.5048 N 0 0 0 0 0 0 -3.5232 1.9560 3.0786 O 0 0 0 0 0 0 2.2712 -2.2991 0.2911 C 0 0 0 0 0 0 -3.9166 0.5095 0.1054 C 0 0 0 0 0 0 -5.1963 0.8376 0.6529 O 0 0 0 0 0 0 0.5677 -2.1195 -1.9237 C 0 0 0 0 0 0 1.9363 -1.8647 -2.0708 C 0 0 0 0 0 0 2.7881 -1.9545 -0.9634 C 0 0 0 0 0 0 0.1697 3.9368 -2.3468 H 0 0 0 0 0 0 -0.6103 -0.0179 2.5384 H 0 0 0 0 0 0 -3.2046 -0.2496 1.9297 H 0 0 0 0 0 0 -3.0688 2.6749 1.2044 H 0 0 0 0 0 0 -0.8031 2.8651 1.6621 H 0 0 0 0 0 0 1.3483 -0.5183 3.3243 H 0 0 0 0 0 0 4.6651 2.9017 -2.2547 H 0 0 0 0 0 0 4.8616 1.7566 -0.9468 H 0 0 0 0 0 0 -0.5390 3.0243 3.7772 H 0 0 0 0 0 0 -3.6432 1.2484 -0.6451 H 0 0 0 0 0 0 -3.9606 -0.4755 -0.3545 H 0 0 0 0 0 0 -4.1693 2.6781 3.0321 H 0 0 0 0 0 0 -5.8778 0.8467 -0.0374 H 0 0 0 0 0 0 3.9603 -3.1318 1.4782 H 0 0 0 0 0 0 2.3352 -1.5987 -3.0386 H 0 0 0 0 0 0 3.8440 -1.7579 -1.0768 H 0 0 0 0 0 0 0.5036 -2.8199 1.4061 H 0 0 0 0 0 0 -0.0894 -2.0502 -2.7780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 16 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 3 33 1 0 0 0 4 6 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 6 13 1 0 0 0 7 10 1 0 0 0 7 22 1 0 0 0 7 36 1 0 0 0 8 11 1 0 0 0 9 15 1 0 0 0 9 19 2 0 0 0 9 20 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 35 1 0 0 0 11 27 1 0 0 0 11 34 1 0 0 0 12 18 2 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 18 1 0 0 0 15 21 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 23 2 0 0 0 18 32 1 0 0 0 21 26 1 0 0 0 21 48 1 0 0 0 22 40 1 0 0 0 23 26 1 0 0 0 23 45 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 43 1 0 0 0 26 31 2 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 44 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 31 47 1 0 0 0 M END > SPH1-113-758 > (STOCK2S-54663) InterBioScreen > (STOCK2S-54663) STOCK2S-54663 > (STOCK2S-54663) 8 > (STOCK2S-54663) 8SPH1-113-758 InterBioScreen > (STOCK2S-54663) RO5: 0 RO3: 0 LeadLike: 0 > (STOCK2S-54663) STOCK2S-54663 > (STOCK2S-54663) SC > (STOCK2S-54663) InterBioScreen > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.67844 $$$$ 35SPH1-183-032 CONCORD 4.0.7 3D 1.00000 ... 36 38 0 0 1 0 1 -2.3963 0.0000 -0.1367 C 0 0 0 0 0 0 -1.1221 0.0000 -0.7858 O 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3200 N 0 0 0 0 0 0 1.3210 0.0000 1.7836 C 0 0 0 0 0 0 1.8851 0.0000 3.0649 C 0 0 0 0 0 0 3.2768 0.0000 3.2170 C 0 0 0 0 0 0 4.1044 0.0000 2.0877 C 0 0 0 0 0 0 3.5402 0.0000 0.8064 C 0 0 0 0 0 0 2.1485 0.0000 0.6543 C 0 0 0 0 0 0 1.2874 0.0000 -0.4683 N 0 0 0 0 0 0 1.6990 0.0000 -1.8795 C 0 0 1 0 0 0 2.5875 1.2249 -2.1650 C 0 0 1 0 0 0 3.6338 0.6787 -3.1543 C 0 0 1 0 0 0 3.2679 -0.8078 -3.3206 C 0 0 2 0 0 0 2.5241 -1.1374 -2.1447 O 0 0 0 0 0 0 4.5133 -1.6817 -3.4625 C 0 0 0 0 0 0 5.2388 -1.2914 -4.6314 O 0 0 0 0 0 0 3.5573 1.3649 -4.4066 O 0 0 0 0 0 0 1.8289 2.2858 -2.7515 O 0 0 0 0 0 0 3.7120 0.0000 4.2054 H 0 0 0 0 0 0 5.1780 0.0000 2.2051 H 0 0 0 0 0 0 4.1787 0.0000 -0.0646 H 0 0 0 0 0 0 1.2467 0.0000 3.9360 H 0 0 0 0 0 0 0.8430 0.0000 -2.5511 H 0 0 0 0 0 0 2.6862 -0.9790 -4.2240 H 0 0 0 0 0 0 4.6395 0.7876 -2.7538 H 0 0 0 0 0 0 3.0607 1.5864 -1.2545 H 0 0 0 0 0 0 -3.1851 0.0000 -0.8861 H 0 0 0 0 0 0 -2.4867 -0.8883 0.4848 H 0 0 0 0 0 0 -2.4867 0.8883 0.4848 H 0 0 0 0 0 0 1.8948 3.0950 -2.2207 H 0 0 0 0 0 0 5.1450 -1.5580 -2.5854 H 0 0 0 0 0 0 4.2163 -2.7246 -3.5514 H 0 0 0 0 0 0 4.4068 1.7763 -4.6300 H 0 0 0 0 0 0 6.0356 -1.8333 -4.7430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 26 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 36 1 0 0 0 19 35 1 0 0 0 20 32 1 0 0 0 M END > SPH1-183-032 > (NSC113947) NationalCancerInstitute > (NSC113947) NSC113947 > (NSC113947) 35 > (NSC113947) 35SPH1-183-032 NationalCancerInstitute > (NSC113947) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.678382 $$$$ 28SPH1-113-613 CONCORD 4.0.7 3D 1.00000 ... 36 38 0 0 1 0 1 -0.7290 1.2159 -0.5644 C 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.4299 O 0 0 0 0 0 0 1.0871 -0.8461 1.8133 C 0 0 2 0 0 0 1.9583 -0.2713 2.9456 C 0 0 2 0 0 0 3.3125 -0.5285 2.5650 O 0 0 0 0 0 0 3.3443 -0.2712 1.1587 C 0 0 2 0 0 0 2.0309 -0.8461 0.5964 C 0 0 2 0 0 0 1.3844 0.0000 -0.3580 O 0 0 0 0 0 0 4.4922 -0.9588 0.5502 N 0 0 0 0 0 0 5.4118 -0.2658 -0.1154 C 0 0 0 0 0 0 5.2877 0.9738 -0.2168 O 0 0 0 0 0 0 6.5154 -0.8935 -0.7052 N 0 0 0 0 0 0 6.6792 -2.2005 -0.6187 C 0 0 0 0 0 0 5.6689 -2.9930 0.1171 C 0 0 0 0 0 0 4.6298 -2.3971 0.6717 N 0 0 0 0 0 0 7.7610 -2.8101 -1.1976 N 0 0 0 0 0 0 1.6426 -0.9863 4.2586 C 0 0 0 0 0 0 0.2741 -0.7608 4.6070 O 0 0 0 0 0 0 -0.7290 -1.2159 -0.5644 C 0 0 0 0 0 0 3.3858 0.8010 0.9794 H 0 0 0 0 0 0 1.7949 0.8009 3.0305 H 0 0 0 0 0 0 2.1801 -1.8570 0.2229 H 0 0 0 0 0 0 0.7633 -1.8573 2.0507 H 0 0 0 0 0 0 -0.2560 2.1247 -0.1982 H 0 0 0 0 0 0 -1.7692 1.1950 -0.2464 H 0 0 0 0 0 0 -0.6815 1.1950 -1.6512 H 0 0 0 0 0 0 -0.2560 -2.1247 -0.1982 H 0 0 0 0 0 0 -1.7692 -1.1950 -0.2464 H 0 0 0 0 0 0 -0.6815 -1.1950 -1.6512 H 0 0 0 0 0 0 1.8156 -2.0540 4.1408 H 0 0 0 0 0 0 2.2859 -0.5993 5.0461 H 0 0 0 0 0 0 5.7824 -4.0638 0.2008 H 0 0 0 0 0 0 0.0494 -1.2059 5.4390 H 0 0 0 0 0 0 8.0469 -2.2858 -2.0122 H 0 0 0 0 0 0 7.5111 -3.7493 -1.4723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 34 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > SPH1-113-613 > (STOCK1N-30914) Ambinter > (STOCK1N-30914) STOCK1N-30914 > (STOCK1N-30914) 28 > (STOCK1N-30914) 28SPH1-113-613 Ambinter > (STOCK1N-30914) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.678197 $$$$ 25SPH1-108-281 CONCORD 4.0.7 3D 1.00000 ... 28 27 0 0 1 0 1 1.6557 0.1483 -1.5494 C 0 0 1 0 0 0 0.4882 -0.4218 -0.8619 N 0 0 0 0 0 0 2.5353 0.8549 -0.5460 C 0 0 0 0 0 0 2.4481 -0.9719 -2.2217 C 0 0 0 0 0 0 -0.7383 -0.0398 -1.2062 C 0 0 0 0 0 0 3.0170 0.2338 0.3870 O 0 0 0 0 0 0 2.7831 2.1447 -0.6783 O 0 0 0 0 0 0 3.5838 -0.4173 -2.8905 O 0 0 0 0 0 0 -1.9376 -0.6254 -0.5000 C 0 0 1 0 0 0 -0.8957 0.7904 -2.1000 O 0 0 0 0 0 0 -3.2157 -0.0226 -1.0814 C 0 0 1 0 0 0 -1.9537 -2.0831 -0.6883 N 0 0 0 0 0 0 -4.4277 -0.6144 -0.3676 C 0 0 0 0 0 0 -3.2000 1.3954 -0.8982 O 0 0 0 0 0 0 1.3218 0.8588 -2.3026 H 0 0 0 0 0 0 0.6175 -1.1035 -0.1281 H 0 0 0 0 0 0 1.8143 -1.4810 -2.9446 H 0 0 0 0 0 0 2.7820 -1.6824 -1.4684 H 0 0 0 0 0 0 3.3600 2.4156 0.0531 H 0 0 0 0 0 0 4.1038 -1.1108 -3.3258 H 0 0 0 0 0 0 -1.8799 -0.3977 0.5623 H 0 0 0 0 0 0 -3.2734 -0.2504 -2.1437 H 0 0 0 0 0 0 -2.7558 -2.4748 -0.2159 H 0 0 0 0 0 0 -1.1089 -2.4816 -0.3039 H 0 0 0 0 0 0 -5.3377 -0.1853 -0.7817 H 0 0 0 0 0 0 -4.4395 -1.6934 -0.5071 H 0 0 0 0 0 0 -4.3699 -0.3866 0.6947 H 0 0 0 0 0 0 -4.0031 1.8016 -1.2601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 15 1 0 0 0 2 5 1 0 0 0 2 16 1 0 0 0 3 6 2 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 4 17 1 0 0 0 4 18 1 0 0 0 5 9 1 0 0 0 5 10 2 0 0 0 7 19 1 0 0 0 8 20 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 9 21 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 11 22 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 M END > SPH1-108-281 > (T3150) Sigma_Aldrich_Family > (T3150) T3150 > (T3150) 25 > (T3150) 25SPH1-108-281 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (T3150) RO5: 1 RO3: 0 LeadLike: 0 > (C) 2000 SIGMA-ALDRICH CO. > SIGMA > T3150 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.678096 $$$$ 25SPH1-087-655 CONCORD 4.0.7 3D 1.00000 ... 32 33 0 0 1 0 1 -0.0234 -1.9402 -0.5630 O 0 0 0 0 0 0 2.0527 -1.6860 -1.4483 O 0 0 0 0 0 0 2.1004 0.4969 -0.8596 O 0 0 0 0 0 0 -0.8414 -1.1632 0.3155 C 0 0 1 0 0 0 -0.1223 0.1951 0.4113 C 0 0 2 0 0 0 1.3627 -0.1440 0.1841 C 0 0 1 0 0 0 1.3289 -1.6305 -0.2164 C 0 0 1 0 0 0 2.8968 -0.5317 -1.4535 C 0 0 0 0 0 0 -2.8089 -2.3064 -0.4958 O 0 0 0 0 0 0 -2.2639 -1.0130 -0.2217 C 0 0 1 0 0 0 -0.3412 0.8368 1.7156 N 0 0 0 0 0 0 -0.6220 2.0185 1.7723 N 0 0 0 0 0 0 -0.8816 3.1110 1.8247 N 0 0 0 0 0 0 -3.1297 -0.3058 0.8198 C 0 0 0 0 0 0 -4.4610 -0.1652 0.3170 O 0 0 0 0 0 0 3.3366 -0.1602 -2.8667 C 0 0 0 0 0 0 4.1849 -0.7709 -0.6708 C 0 0 0 0 0 0 -0.9443 -1.6338 1.2910 H 0 0 0 0 0 0 -0.4928 0.9006 -0.3296 H 0 0 0 0 0 0 1.7391 -2.2708 0.5618 H 0 0 0 0 0 0 1.8909 -0.0494 1.1305 H 0 0 0 0 0 0 -2.2455 -0.4257 -1.1374 H 0 0 0 0 0 0 2.4592 0.0251 -3.4826 H 0 0 0 0 0 0 3.9509 0.7371 -2.8312 H 0 0 0 0 0 0 3.9135 -0.9779 -3.2937 H 0 0 0 0 0 0 3.9412 -1.0420 0.3544 H 0 0 0 0 0 0 4.7845 0.1368 -0.6731 H 0 0 0 0 0 0 4.7470 -1.5782 -1.1356 H 0 0 0 0 0 0 -2.7151 0.6783 1.0284 H 0 0 0 0 0 0 -3.1480 -0.8930 1.7355 H 0 0 0 0 0 0 -3.7136 -2.2367 -0.8389 H 0 0 0 0 0 0 -5.0308 0.2822 0.9621 H 0 0 0 0 0 0 1 4 1 0 0 0 1 7 1 0 0 0 2 7 1 0 0 0 2 8 1 0 0 0 3 6 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 20 1 0 0 0 8 16 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 14 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 32 1 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > SPH1-087-655 > (S81850) Sigma_Aldrich_Family > (S81850) S81850 > (S81850) 25 > (S81850) 25SPH1-087-655 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (S81850) RO5: NA RO3: NA LeadLike: NA > (C) 2000 SIGMA-ALDRICH CO. > SALOR > S81850 > > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.677727 $$$$ 25SPH1-087-729 CONCORD 4.0.7 3D 1.00000 ... 32 33 0 0 1 0 1 -0.0234 -1.9402 -0.5630 O 0 0 0 0 0 0 2.0527 -1.6860 -1.4483 O 0 0 0 0 0 0 2.1004 0.4969 -0.8596 O 0 0 0 0 0 0 -0.8414 -1.1632 0.3155 C 0 0 1 0 0 0 -0.1223 0.1951 0.4113 C 0 0 2 0 0 0 1.3627 -0.1440 0.1841 C 0 0 1 0 0 0 1.3289 -1.6305 -0.2164 C 0 0 1 0 0 0 2.8968 -0.5317 -1.4535 C 0 0 0 0 0 0 -2.8089 -2.3064 -0.4958 O 0 0 0 0 0 0 -2.2639 -1.0130 -0.2217 C 0 0 1 0 0 0 -3.1297 -0.3058 0.8198 C 0 0 0 0 0 0 -4.4610 -0.1652 0.3170 O 0 0 0 0 0 0 -0.3412 0.8368 1.7156 N 0 0 0 0 0 0 -0.6220 2.0185 1.7723 N 0 0 0 0 0 0 -0.8816 3.1110 1.8247 N 0 0 0 0 0 0 3.3366 -0.1602 -2.8667 C 0 0 0 0 0 0 4.1849 -0.7709 -0.6708 C 0 0 0 0 0 0 -0.9443 -1.6338 1.2910 H 0 0 0 0 0 0 -0.4928 0.9006 -0.3296 H 0 0 0 0 0 0 1.7391 -2.2708 0.5618 H 0 0 0 0 0 0 1.8909 -0.0494 1.1305 H 0 0 0 0 0 0 -2.2455 -0.4257 -1.1374 H 0 0 0 0 0 0 2.4592 0.0251 -3.4826 H 0 0 0 0 0 0 3.9509 0.7371 -2.8312 H 0 0 0 0 0 0 3.9135 -0.9779 -3.2937 H 0 0 0 0 0 0 3.9412 -1.0420 0.3544 H 0 0 0 0 0 0 4.7845 0.1368 -0.6731 H 0 0 0 0 0 0 4.7470 -1.5782 -1.1356 H 0 0 0 0 0 0 -2.7151 0.6783 1.0283 H 0 0 0 0 0 0 -3.1480 -0.8930 1.7355 H 0 0 0 0 0 0 -3.7136 -2.2367 -0.8389 H 0 0 0 0 0 0 -5.0308 0.2822 0.9621 H 0 0 0 0 0 0 1 4 1 0 0 0 1 7 1 0 0 0 2 7 1 0 0 0 2 8 1 0 0 0 3 6 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 20 1 0 0 0 8 16 1 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 14 15 2 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M END > SPH1-087-729 > (S82776) Sigma_Aldrich_Family > (S82776) S82776 > (S82776) 25 > (S82776) 25SPH1-087-729 Sigma-Aldrich_Family(Sigma, Aldrich, Salor, Fluka) > (S82776) RO5: NA RO3: NA LeadLike: NA > (C) 2000 SIGMA-ALDRICH CO. > SALOR > S82776 > > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.677727 $$$$ 35SPH1-063-343 CONCORD 4.0.7 3D 1.00000 ... 29 30 0 0 1 0 1 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0.0000 0.0000 1.3400 C 0 0 0 0 0 0 1.1671 0.0000 2.0574 N 0 0 0 0 0 0 2.3416 0.0000 1.4334 C 0 0 0 0 0 0 3.3972 0.0000 2.1029 O 0 0 0 0 0 0 2.4087 0.0000 0.0350 N 0 0 0 0 0 0 1.3077 0.0000 -0.6929 C 0 0 0 0 0 0 1.3741 0.0000 -2.0613 N 0 0 0 0 0 0 1.1209 0.0000 3.5267 C 0 0 1 0 0 0 1.8771 -1.2249 4.0736 C 0 0 1 0 0 0 2.5651 -0.6787 5.3385 C 0 0 1 0 0 0 2.1657 0.8078 5.3831 C 0 0 2 0 0 0 1.8231 1.1374 4.0345 O 0 0 0 0 0 0 3.3057 1.6817 5.9041 C 0 0 0 0 0 0 3.6331 1.2914 7.2403 O 0 0 0 0 0 0 2.1041 -1.3649 6.5053 O 0 0 0 0 0 0 0.6796 -2.6970 4.4767 Br 0 0 0 0 0 0 -0.9426 0.0000 1.8670 H 0 0 0 0 0 0 -0.9253 0.0000 -0.5568 H 0 0 0 0 0 0 2.2141 0.4761 -2.3576 H 0 0 0 0 0 0 0.5667 0.4761 -2.4376 H 0 0 0 0 0 0 0.0988 0.0000 3.8997 H 0 0 0 0 0 0 1.3326 0.9790 6.0617 H 0 0 0 0 0 0 3.6454 -0.7876 5.2695 H 0 0 0 0 0 0 2.5956 -1.6140 3.3551 H 0 0 0 0 0 0 4.1783 1.5580 5.2661 H 0 0 0 0 0 0 2.9958 2.7246 5.8966 H 0 0 0 0 0 0 2.8426 -1.7763 6.9811 H 0 0 0 0 0 0 4.3561 1.8333 7.5935 H 0 0 0 0 0 0 1 2 2 0 0 0 1 7 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 20 1 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 29 1 0 0 0 16 28 1 0 0 0 M END > SPH1-063-343 > (NSC382453) NationalCancerInstitute > (NSC382453) NSC382453 > (NSC382453) 35 > (NSC382453) 35SPH1-063-343 NationalCancerInstitute > (NSC382453) RO5: 1 RO3: 0 LeadLike: 1 > data/abbieguild97_5eb11864685656.80944742/lig.txt 0.677715 $$$$