1SPH1-000-630 CONCORD 4.0.7 3D 1.00000 ... 74 77 0 0 1 0 1 94.9249 91.9807 106.5758 C 0 0 0 0 0 0 95.2589 91.8396 105.2237 C 0 0 0 0 0 0 95.2772 90.5692 104.6359 C 0 0 0 0 0 0 94.6090 90.8512 107.3401 C 0 0 0 0 0 0 94.6273 89.5807 106.7525 C 0 0 0 0 0 0 94.9615 89.4397 105.4003 C 0 0 0 0 0 0 94.9863 88.1664 104.7865 N 0 0 0 0 0 0 94.3029 87.2193 107.0495 C 0 0 0 0 0 0 94.3046 88.4537 107.5449 N 0 0 0 0 0 0 94.0163 86.2667 107.7727 O 0 0 0 0 0 0 94.9055 93.3238 107.1970 C 0 0 0 0 0 0 94.6118 93.4477 108.3851 O 0 0 0 0 0 0 94.6529 86.9877 105.5990 C 0 0 2 0 0 0 95.8129 85.9958 105.5255 C 0 0 2 0 0 0 95.2901 84.5814 105.7722 C 0 0 0 0 0 0 96.8505 86.3470 106.5879 C 0 0 0 0 0 0 96.3857 83.5702 105.4473 C 0 0 0 0 0 0 96.5902 96.3602 107.0223 C 0 0 0 0 0 0 96.5932 97.7908 107.5922 C 0 0 0 0 0 0 95.5454 98.6775 106.8939 C 0 0 1 0 0 0 94.1416 98.0481 106.9595 C 0 0 0 0 0 0 94.1385 96.6175 106.3896 C 0 0 0 0 0 0 95.1863 95.7308 107.0878 C 0 0 1 0 0 0 95.2055 94.3968 106.4707 N 0 0 0 0 0 0 95.5262 100.0115 107.5110 N 0 0 0 0 0 0 95.3044 88.0381 103.5014 C 0 0 0 0 0 0 94.2485 87.7628 102.5016 C 0 0 0 0 0 0 94.5978 87.3573 101.2080 C 0 0 0 0 0 0 93.5990 87.0968 100.2623 C 0 0 0 0 0 0 92.2506 87.2419 100.6101 C 0 0 0 0 0 0 96.4761 88.1484 103.1438 O 0 0 0 0 0 0 92.9002 87.9080 102.8494 C 0 0 0 0 0 0 91.9013 87.6476 101.9037 C 0 0 0 0 0 0 93.9409 86.7000 98.9964 O 0 0 0 0 0 0 91.2732 86.9871 99.6846 O 0 0 0 0 0 0 95.3306 86.5655 98.6874 C 0 0 0 0 0 0 89.9101 87.1489 100.0858 C 0 0 0 0 0 0 94.0681 88.5908 108.5172 H 0 0 0 0 0 0 95.5025 92.7110 104.6339 H 0 0 0 0 0 0 95.5350 90.4604 103.5928 H 0 0 0 0 0 0 94.3513 90.9600 108.3833 H 0 0 0 0 0 0 93.8335 86.4541 105.1221 H 0 0 0 0 0 0 96.2714 86.0463 104.5402 H 0 0 0 0 0 0 92.6306 88.2209 103.8474 H 0 0 0 0 0 0 90.8612 87.7595 102.1720 H 0 0 0 0 0 0 95.6380 87.2453 100.9397 H 0 0 0 0 0 0 95.4465 94.2951 105.4952 H 0 0 0 0 0 0 94.4268 84.3978 105.1360 H 0 0 0 0 0 0 94.9999 84.4789 106.8157 H 0 0 0 0 0 0 97.8142 85.9283 106.3060 H 0 0 0 0 0 0 96.9347 87.4288 106.6690 H 0 0 0 0 0 0 96.5421 85.9345 107.5462 H 0 0 0 0 0 0 94.9014 95.5665 108.1250 H 0 0 0 0 0 0 96.9299 96.3821 105.9889 H 0 0 0 0 0 0 97.2899 95.7455 107.5848 H 0 0 0 0 0 0 96.3843 97.7565 108.6593 H 0 0 0 0 0 0 97.5807 98.2298 107.4650 H 0 0 0 0 0 0 93.8018 98.0262 107.9929 H 0 0 0 0 0 0 93.4418 98.6629 106.3969 H 0 0 0 0 0 0 94.3475 96.6518 105.3225 H 0 0 0 0 0 0 93.1511 96.1785 106.5168 H 0 0 0 0 0 0 95.8303 98.8420 105.8570 H 0 0 0 0 0 0 96.0135 82.5631 105.6229 H 0 0 0 0 0 0 97.2490 83.7539 106.0835 H 0 0 0 0 0 0 96.6760 83.6728 104.4036 H 0 0 0 0 0 0 89.2555 86.9121 99.2496 H 0 0 0 0 0 0 89.6947 86.4798 100.9161 H 0 0 0 0 0 0 89.7435 88.1781 100.3968 H 0 0 0 0 0 0 95.4430 86.2461 97.6534 H 0 0 0 0 0 0 95.8275 87.5232 98.8271 H 0 0 0 0 0 0 95.7787 85.8248 99.3465 H 0 0 0 0 0 0 94.8550 100.5946 107.0318 H 0 0 0 0 0 0 96.4438 100.4278 107.4418 H 0 0 0 0 0 0 95.2485 99.9230 108.5510 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 3 6 2 0 0 0 3 40 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 38 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 43 1 0 0 0 15 17 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 63 1 0 0 0 17 64 1 0 0 0 17 65 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 54 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 19 57 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 62 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 47 1 0 0 0 25 72 1 0 0 0 25 73 1 0 0 0 26 27 1 0 0 0 26 31 2 0 0 0 27 28 2 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 30 2 0 0 0 29 34 1 0 0 0 30 33 1 0 0 0 30 35 1 0 0 0 32 33 2 0 0 0 32 44 1 0 0 0 33 45 1 0 0 0 34 36 1 0 0 0 35 37 1 0 0 0 36 69 1 0 0 0 36 70 1 0 0 0 36 71 1 0 0 0 37 66 1 0 0 0 37 67 1 0 0 0 37 68 1 0 0 0 25 74 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.103 0.45 -0.131 -0.212 0.411 -0.215 0.283 0.032 -0.0466 -0.0557 -0.0648 0.0142 0.00591 0.0897 0.00591 0.0142 0.151 -0.178 -0.334 0.419 0.125 -0.0618 0.141 0.141 -0.214 -0.0618 -0.0618 -0.343 -0.343 0.0432 0.0432 0.447 0.0618 0.0618 0.0618 0.122 0.0369 0.0618 0.0618 0.0618 0.439 0.0267 0.0267 0.0235 0.0235 0.0235 0.106 0.0331 0.0331 0.0325 0.0325 0.0325 0.0325 0.0331 0.0331 0.0953 0.023 0.023 0.023 0.0529 0.0529 0.0529 0.0529 0.0529 0.0529 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 C.3 C.3 C.3 C.3 C.3 C.3 C.3 C.3 N.am N.3 C.2 C.ar C.ar C.ar C.ar O.2 C.ar C.ar O.3 O.3 C.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 1 1 1 1 1 1 1 1 8 8 2 2 2 2 2 4 2 2 12 12 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 117.546 126.28 5.25037 -13.9844 > -57.7837 -11.256 -32.0602 -14.4674 $$$$ 1SPH1-000-385 CONCORD 4.0.7 3D 1.00000 ... 53 54 0 0 1 0 1 91.7606 91.7151 101.6658 C 0 0 0 0 0 0 92.4205 90.7175 102.3931 C 0 0 0 0 0 0 92.2775 89.3738 102.0272 C 0 0 0 0 0 0 90.9577 91.3691 100.5725 C 0 0 0 0 0 0 90.8146 90.0255 100.2065 C 0 0 0 0 0 0 91.4745 89.0278 100.9338 C 0 0 0 0 0 0 91.3442 87.6647 100.5819 N 0 0 0 0 0 0 89.8192 88.4441 98.6972 C 0 0 0 0 0 0 89.9978 89.6997 99.0979 N 0 0 0 0 0 0 89.1007 88.2039 97.7283 O 0 0 0 0 0 0 91.9119 93.1356 102.0527 C 0 0 0 0 0 0 91.3321 94.0122 101.4135 O 0 0 0 0 0 0 90.4984 87.3134 99.4321 C 0 0 2 0 0 0 89.4368 86.3173 99.8897 C 0 0 0 0 0 0 93.7460 94.9769 104.6905 C 0 0 0 0 0 0 94.7884 96.5414 106.2586 N 0 0 0 0 0 0 92.6748 93.4643 103.0914 N 0 0 0 0 0 0 92.8250 94.8751 103.4756 C 0 0 0 0 0 0 93.9023 96.4435 105.0899 C 0 0 0 0 0 0 93.1426 94.1946 105.8533 C 0 0 0 0 0 0 95.1135 94.3964 104.3420 C 0 0 0 0 0 0 91.9733 86.7209 101.2764 C 0 0 0 0 0 0 91.3784 86.1097 102.1627 O 0 0 0 0 0 0 93.4181 86.3998 100.9770 C 0 0 0 0 0 0 93.9924 87.4598 100.2080 O 0 0 0 0 0 0 95.3649 87.2104 99.8931 C 0 0 0 0 0 0 89.5361 90.4440 98.5950 H 0 0 0 0 0 0 93.0399 90.9845 103.2365 H 0 0 0 0 0 0 92.7865 88.6042 102.5883 H 0 0 0 0 0 0 90.4487 92.1388 100.0114 H 0 0 0 0 0 0 91.0925 86.7416 98.7224 H 0 0 0 0 0 0 88.9002 86.7259 100.7434 H 0 0 0 0 0 0 89.9152 85.3829 100.1752 H 0 0 0 0 0 0 88.7378 86.1330 99.0764 H 0 0 0 0 0 0 93.9663 86.2905 101.9104 H 0 0 0 0 0 0 93.4738 85.4711 100.4129 H 0 0 0 0 0 0 93.1508 92.7446 103.6161 H 0 0 0 0 0 0 93.2552 95.4331 102.6465 H 0 0 0 0 0 0 91.8500 95.2893 103.7241 H 0 0 0 0 0 0 95.7595 88.0395 99.3095 H 0 0 0 0 0 0 95.9359 87.1105 100.8137 H 0 0 0 0 0 0 95.4433 86.2912 99.3163 H 0 0 0 0 0 0 94.3325 97.0013 104.2609 H 0 0 0 0 0 0 92.9274 96.8574 105.3384 H 0 0 0 0 0 0 93.7985 94.2670 106.7183 H 0 0 0 0 0 0 93.0315 93.1504 105.5689 H 0 0 0 0 0 0 92.1676 94.6085 106.1017 H 0 0 0 0 0 0 95.7694 94.4687 105.2070 H 0 0 0 0 0 0 95.0024 93.3520 104.0575 H 0 0 0 0 0 0 95.5438 94.9541 103.5129 H 0 0 0 0 0 0 94.8917 97.5107 106.5227 H 0 0 0 0 0 0 94.3891 96.0234 107.0283 H 0 0 0 0 0 0 95.7563 96.1305 106.0119 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 6 2 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 27 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 16 53 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.45 -0.131 -0.212 0.411 -0.215 0.278 0.0115 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.41 -0.217 0.172 -0.369 0.0373 0.447 0.0618 0.0618 0.0618 0.122 0.03 0.03 0.03 0.0708 0.0708 0.439 0.103 0.103 0.0524 0.0524 0.0524 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.2 C.3 O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 4 1 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -33.9843 -0.22146 -25.3256 -8.43718 > -49.6737 -2.79865 -31.515 -15.36 $$$$ 1SPH1-000-052 CONCORD 4.0.7 3D 1.00000 ... 51 53 0 0 1 0 1 91.3028 91.6072 100.9610 C 0 0 0 0 0 0 92.2753 90.7572 101.5006 C 0 0 0 0 0 0 92.1614 89.3712 101.3386 C 0 0 0 0 0 0 90.2163 91.0714 100.2594 C 0 0 0 0 0 0 90.1023 89.6857 100.0973 C 0 0 0 0 0 0 91.0749 88.8355 100.6369 C 0 0 0 0 0 0 90.9798 87.4331 100.4854 N 0 0 0 0 0 0 88.8270 87.8616 99.1942 C 0 0 0 0 0 0 88.9956 89.1671 99.3844 N 0 0 0 0 0 0 87.8505 87.4522 98.5684 O 0 0 0 0 0 0 91.4233 93.0723 101.1324 C 0 0 0 0 0 0 90.5687 93.8193 100.6583 O 0 0 0 0 0 0 89.1069 85.8813 100.6431 C 0 0 0 0 0 0 87.6320 85.8298 100.2553 C 0 0 0 0 0 0 89.8346 86.8820 99.7466 C 0 0 2 0 0 0 93.9596 96.8091 102.9356 N 0 0 0 0 0 0 92.4556 93.5812 101.7989 N 0 0 0 0 0 0 92.5751 95.0364 101.9691 C 0 0 0 0 0 0 93.8398 95.3539 102.7654 C 0 0 0 0 0 0 91.9067 86.6300 101.0000 C 0 0 0 0 0 0 92.5203 85.7181 100.2163 O 0 0 0 0 0 0 92.2023 86.7175 102.1804 O 0 0 0 0 0 0 93.4686 84.9119 100.7887 C 0 0 0 0 0 0 93.0964 83.6874 101.3560 C 0 0 0 0 0 0 94.8099 85.3127 100.8064 C 0 0 0 0 0 0 94.0655 82.8636 101.9412 C 0 0 0 0 0 0 95.7790 84.4889 101.3915 C 0 0 0 0 0 0 95.4068 83.2645 101.9589 C 0 0 0 0 0 0 88.3120 89.8084 99.0081 H 0 0 0 0 0 0 93.1136 91.1704 102.0418 H 0 0 0 0 0 0 92.9118 88.7154 101.7549 H 0 0 0 0 0 0 89.4660 91.7273 99.8431 H 0 0 0 0 0 0 90.2077 86.2662 98.9311 H 0 0 0 0 0 0 89.5491 84.8950 100.5192 H 0 0 0 0 0 0 89.1982 86.1917 101.6818 H 0 0 0 0 0 0 93.1572 92.9679 102.1882 H 0 0 0 0 0 0 87.1137 85.1172 100.8937 H 0 0 0 0 0 0 87.1896 86.8162 100.3794 H 0 0 0 0 0 0 87.5406 85.5194 99.2166 H 0 0 0 0 0 0 92.6326 95.5124 100.9923 H 0 0 0 0 0 0 91.7056 95.4118 102.5047 H 0 0 0 0 0 0 96.1543 82.6289 102.4103 H 0 0 0 0 0 0 96.8136 84.7982 101.4052 H 0 0 0 0 0 0 95.0969 86.2574 100.3689 H 0 0 0 0 0 0 92.0617 83.3783 101.3424 H 0 0 0 0 0 0 93.7784 81.9190 102.3788 H 0 0 0 0 0 0 93.7824 94.8781 103.7422 H 0 0 0 0 0 0 94.7093 94.9787 102.2299 H 0 0 0 0 0 0 94.7956 97.0190 103.4620 H 0 0 0 0 0 0 94.0128 97.2509 102.0290 H 0 0 0 0 0 0 93.0965 97.1814 103.4674 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 6 2 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 15 1 0 0 0 9 29 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 33 1 0 0 0 16 19 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 26 1 0 0 0 24 45 1 0 0 0 25 27 2 0 0 0 25 44 1 0 0 0 26 28 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 42 1 0 0 0 16 51 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.359 -0.131 0.45 -0.131 -0.212 0.411 -0.215 0.0205 -0.0586 0.278 -0.331 -0.175 0.189 0.138 0.282 -0.41 -0.499 -0.0118 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.447 0.0618 0.0618 0.0618 0.122 0.0334 0.0334 0.439 0.0232 0.0232 0.0232 0.108 0.108 0.0618 0.0618 0.0618 0.0618 0.0618 0.098 0.098 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.2 O.3 O.2 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 2 12 4 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -20.9617 1.4161 -14.9307 -7.44709 > -48.2513 -6.92267 -29.8188 -11.5099 $$$$ 1SPH1-000-385 CONCORD 4.0.7 3D 1.00000 ... 53 54 0 0 1 0 1 92.2289 91.6193 102.1572 C 0 0 0 0 0 0 92.8986 90.5907 102.8303 C 0 0 0 0 0 0 92.7219 89.2609 102.4299 C 0 0 0 0 0 0 91.3823 91.3182 101.0837 C 0 0 0 0 0 0 91.2054 89.9884 100.6833 C 0 0 0 0 0 0 91.8753 88.9598 101.3564 C 0 0 0 0 0 0 91.7114 87.6100 100.9690 N 0 0 0 0 0 0 90.1326 88.4680 99.1645 C 0 0 0 0 0 0 90.3448 89.7082 99.5956 N 0 0 0 0 0 0 89.3766 88.2677 98.2153 O 0 0 0 0 0 0 92.4158 93.0251 102.5805 C 0 0 0 0 0 0 91.8273 93.9289 101.9890 O 0 0 0 0 0 0 90.8199 87.3059 99.8404 C 0 0 2 0 0 0 89.7600 86.3118 100.3061 C 0 0 0 0 0 0 94.3709 94.7591 105.2041 C 0 0 0 0 0 0 95.4925 96.2601 106.7796 N 0 0 0 0 0 0 93.2201 93.3112 103.6004 N 0 0 0 0 0 0 93.4058 94.7074 104.0207 C 0 0 0 0 0 0 94.5639 96.2104 105.6412 C 0 0 0 0 0 0 93.7971 93.9507 106.3641 C 0 0 0 0 0 0 95.7160 94.1697 104.7895 C 0 0 0 0 0 0 92.3502 86.6366 101.6120 C 0 0 0 0 0 0 91.7777 86.0075 102.5005 O 0 0 0 0 0 0 93.7782 86.3039 101.2514 C 0 0 0 0 0 0 94.3412 87.3784 100.4940 O 0 0 0 0 0 0 95.6976 87.1188 100.1226 C 0 0 0 0 0 0 89.8771 90.4740 99.1320 H 0 0 0 0 0 0 93.5517 90.8231 103.6584 H 0 0 0 0 0 0 93.2385 88.4674 102.9492 H 0 0 0 0 0 0 90.8656 92.1117 100.5644 H 0 0 0 0 0 0 91.3795 86.7473 99.0931 H 0 0 0 0 0 0 89.2605 86.7020 101.1904 H 0 0 0 0 0 0 90.2337 85.3624 100.5463 H 0 0 0 0 0 0 89.0298 86.1624 99.5134 H 0 0 0 0 0 0 94.3576 86.1585 102.1607 H 0 0 0 0 0 0 93.7994 85.3920 100.6582 H 0 0 0 0 0 0 93.7033 92.5691 104.0860 H 0 0 0 0 0 0 93.8148 95.2840 103.1937 H 0 0 0 0 0 0 92.4467 95.1278 104.3164 H 0 0 0 0 0 0 96.0840 87.9594 99.5502 H 0 0 0 0 0 0 96.2993 86.9829 101.0188 H 0 0 0 0 0 0 95.7412 86.2165 99.5163 H 0 0 0 0 0 0 94.9730 96.7869 104.8141 H 0 0 0 0 0 0 93.6050 96.6307 105.9368 H 0 0 0 0 0 0 94.4844 93.9874 107.2068 H 0 0 0 0 0 0 93.6598 92.9172 106.0530 H 0 0 0 0 0 0 92.8381 94.3709 106.6597 H 0 0 0 0 0 0 96.4032 94.2063 105.6321 H 0 0 0 0 0 0 95.5786 93.1361 104.4783 H 0 0 0 0 0 0 96.1251 94.7460 103.9624 H 0 0 0 0 0 0 95.6201 97.2194 107.0685 H 0 0 0 0 0 0 95.1127 95.7249 107.5474 H 0 0 0 0 0 0 96.4444 95.8430 106.4860 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 6 2 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 27 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 16 53 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.45 -0.131 -0.212 0.411 -0.215 0.278 0.0115 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.41 -0.217 0.172 -0.369 0.0373 0.447 0.0618 0.0618 0.0618 0.122 0.03 0.03 0.03 0.0708 0.0708 0.439 0.103 0.103 0.0524 0.0524 0.0524 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.2 C.3 O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 4 1 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -13.5959 -5.83304 -1.12628 -6.63662 > -47.3781 -2.96981 -32.1844 -12.2238 $$$$ 1SPH1-000-291 CONCORD 4.0.7 3D 1.00000 ... 60 62 0 0 1 0 1 91.5599 91.3775 102.0559 C 0 0 0 0 0 0 92.3054 90.3734 102.6850 C 0 0 0 0 0 0 92.1043 89.0317 102.3396 C 0 0 0 0 0 0 90.6133 91.0398 101.0814 C 0 0 0 0 0 0 90.4121 89.6981 100.7360 C 0 0 0 0 0 0 91.1577 88.6940 101.3651 C 0 0 0 0 0 0 90.9708 87.3329 101.0319 N 0 0 0 0 0 0 89.2093 88.1277 99.3735 C 0 0 0 0 0 0 89.4498 89.3810 99.7483 N 0 0 0 0 0 0 88.3639 87.8951 98.5109 O 0 0 0 0 0 0 91.7726 92.7957 102.4211 C 0 0 0 0 0 0 91.1176 93.6780 101.8683 O 0 0 0 0 0 0 89.9740 86.9903 100.0073 C 0 0 2 0 0 0 88.9774 86.0005 100.6033 C 0 0 0 0 0 0 93.9618 94.6175 104.7878 C 0 0 0 0 0 0 95.2190 96.1706 106.2022 N 0 0 0 0 0 0 92.6720 93.1165 103.3468 N 0 0 0 0 0 0 92.8832 94.5252 103.7094 C 0 0 0 0 0 0 94.1814 96.0818 105.1649 C 0 0 0 0 0 0 93.5165 93.8361 106.0206 C 0 0 0 0 0 0 95.2649 94.0284 104.2555 C 0 0 0 0 0 0 91.6819 86.3829 101.6327 C 0 0 0 0 0 0 91.2144 85.7835 102.5997 O 0 0 0 0 0 0 93.5323 87.0880 100.2751 O 0 0 0 0 0 0 93.0631 86.0404 101.1278 C 0 0 0 0 0 0 94.7766 86.9550 99.7175 C 0 0 0 0 0 0 94.9233 86.3267 98.4751 C 0 0 0 0 0 0 95.9013 87.4472 100.3902 C 0 0 0 0 0 0 96.1949 86.1905 97.9053 C 0 0 0 0 0 0 97.1730 87.3111 99.8204 C 0 0 0 0 0 0 97.3196 86.6829 98.5779 C 0 0 0 0 0 0 88.9292 90.1298 99.3142 H 0 0 0 0 0 0 93.0358 90.6338 103.4368 H 0 0 0 0 0 0 92.6794 88.2570 102.8250 H 0 0 0 0 0 0 90.0381 91.8145 100.5960 H 0 0 0 0 0 0 90.4619 86.4163 99.2224 H 0 0 0 0 0 0 88.5663 86.4096 101.5239 H 0 0 0 0 0 0 89.4831 85.0613 100.8177 H 0 0 0 0 0 0 88.1720 85.8246 99.8932 H 0 0 0 0 0 0 93.7405 85.9287 101.9717 H 0 0 0 0 0 0 93.0239 85.1078 100.5686 H 0 0 0 0 0 0 93.2098 92.3921 103.8007 H 0 0 0 0 0 0 93.2007 95.0824 102.8305 H 0 0 0 0 0 0 91.9541 94.9454 104.0890 H 0 0 0 0 0 0 98.3007 86.5779 98.1383 H 0 0 0 0 0 0 98.0407 87.6908 100.3393 H 0 0 0 0 0 0 95.7883 87.9318 101.3487 H 0 0 0 0 0 0 94.0556 85.9469 97.9561 H 0 0 0 0 0 0 96.3081 85.7059 96.9468 H 0 0 0 0 0 0 94.4988 96.6389 104.2859 H 0 0 0 0 0 0 93.2523 96.5019 105.5444 H 0 0 0 0 0 0 94.2845 93.9018 106.7884 H 0 0 0 0 0 0 93.3602 92.7935 105.7522 H 0 0 0 0 0 0 92.5874 94.2562 106.4002 H 0 0 0 0 0 0 96.0329 94.0940 105.0234 H 0 0 0 0 0 0 95.1086 92.9857 103.9872 H 0 0 0 0 0 0 95.5824 94.5854 103.3765 H 0 0 0 0 0 0 95.3641 97.1384 106.4514 H 0 0 0 0 0 0 94.9243 95.6534 107.0181 H 0 0 0 0 0 0 96.1413 95.7538 105.8253 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 6 2 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 58 1 0 0 0 16 59 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 21 57 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 27 29 1 0 0 0 27 48 1 0 0 0 28 30 2 0 0 0 28 47 1 0 0 0 29 31 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 31 45 1 0 0 0 16 60 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.45 -0.131 -0.212 0.411 -0.215 0.278 0.0115 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.411 -0.217 -0.325 0.179 0.142 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.447 0.0618 0.0618 0.0618 0.122 0.03 0.03 0.03 0.0714 0.0714 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.2 O.3 C.3 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 4 12 1 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -35.767 -6.85238 -22.258 -6.65659 > -46.4625 -9.30695 -27.3258 -9.82972 $$$$ 1SPH1-000-285 CONCORD 4.0.7 3D 1.00000 ... 57 59 0 0 1 0 1 90.3725 90.7591 101.5243 C 0 0 0 0 0 0 91.5996 90.1048 101.6848 C 0 0 0 0 0 0 91.6868 88.7218 101.4862 C 0 0 0 0 0 0 89.2325 90.0303 101.1653 C 0 0 0 0 0 0 89.3195 88.6473 100.9667 C 0 0 0 0 0 0 90.5468 87.9930 101.1271 C 0 0 0 0 0 0 90.6576 86.5971 100.9316 N 0 0 0 0 0 0 88.1670 86.6173 100.4005 C 0 0 0 0 0 0 88.1539 87.9316 100.6043 N 0 0 0 0 0 0 87.1312 86.0331 100.0866 O 0 0 0 0 0 0 90.2804 92.2211 101.7344 C 0 0 0 0 0 0 89.2022 92.7960 101.5935 O 0 0 0 0 0 0 89.4538 85.8424 100.5548 C 0 0 2 0 0 0 89.2357 84.7261 101.5721 C 0 0 0 0 0 0 92.6468 94.9132 102.6649 C 0 0 0 0 0 0 93.8743 96.9494 103.2481 N 0 0 0 0 0 0 91.3636 92.9134 102.0755 N 0 0 0 0 0 0 91.2722 94.3657 102.2840 C 0 0 0 0 0 0 92.5518 96.4227 102.8817 C 0 0 0 0 0 0 93.1225 94.2436 103.9509 C 0 0 0 0 0 0 93.6390 94.6220 101.5427 C 0 0 0 0 0 0 91.8260 85.9806 101.0853 C 0 0 0 0 0 0 92.3113 85.1981 100.0980 O 0 0 0 0 0 0 92.4591 86.1221 102.1185 O 0 0 0 0 0 0 93.5186 84.5827 100.2998 C 0 0 0 0 0 0 93.5669 83.3105 100.8823 C 0 0 0 0 0 0 94.7037 85.2258 99.9234 C 0 0 0 0 0 0 94.8007 82.6815 101.0885 C 0 0 0 0 0 0 95.9375 84.5967 100.1295 C 0 0 0 0 0 0 95.9858 83.3247 100.7121 C 0 0 0 0 0 0 87.2847 88.4345 100.4968 H 0 0 0 0 0 0 92.4792 90.6670 101.9618 H 0 0 0 0 0 0 92.6335 88.2170 101.6099 H 0 0 0 0 0 0 88.2857 90.5350 101.0416 H 0 0 0 0 0 0 89.6524 85.3059 99.6294 H 0 0 0 0 0 0 89.0265 85.1602 102.5475 H 0 0 0 0 0 0 90.1312 84.1111 101.6334 H 0 0 0 0 0 0 88.3941 84.1109 101.2607 H 0 0 0 0 0 0 92.2489 92.4415 102.1912 H 0 0 0 0 0 0 90.9329 94.8432 101.3672 H 0 0 0 0 0 0 90.5647 94.5734 103.0841 H 0 0 0 0 0 0 96.9375 82.8395 100.8711 H 0 0 0 0 0 0 96.8516 85.0929 99.8392 H 0 0 0 0 0 0 94.6663 86.2071 99.4740 H 0 0 0 0 0 0 92.6527 82.8145 101.1727 H 0 0 0 0 0 0 94.8380 81.7003 101.5379 H 0 0 0 0 0 0 92.2126 96.9002 101.9648 H 0 0 0 0 0 0 91.8444 96.6304 103.6818 H 0 0 0 0 0 0 94.1014 94.6335 104.2221 H 0 0 0 0 0 0 93.1902 93.1688 103.7966 H 0 0 0 0 0 0 92.4150 94.4512 104.7511 H 0 0 0 0 0 0 94.6179 95.0118 101.8140 H 0 0 0 0 0 0 93.7067 93.5471 101.3884 H 0 0 0 0 0 0 93.2998 95.0994 100.6258 H 0 0 0 0 0 0 93.8115 97.9472 103.3915 H 0 0 0 0 0 0 94.1891 96.5062 104.0993 H 0 0 0 0 0 0 94.5765 96.7434 102.4538 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 6 2 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 31 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 55 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 26 28 1 0 0 0 26 45 1 0 0 0 27 29 2 0 0 0 27 44 1 0 0 0 28 30 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 43 1 0 0 0 30 42 1 0 0 0 16 57 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.359 -0.131 0.45 -0.131 -0.212 0.411 -0.215 0.276 0.0114 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.282 -0.41 -0.499 -0.0118 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.447 0.0618 0.0618 0.0618 0.121 0.03 0.03 0.03 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.3 O.2 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 12 4 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -7.60422 -9.71844 0.626983 1.48724 > -46.215 -8.45632 -27.5745 -10.1842 $$$$ 1SPH1-000-291 CONCORD 4.0.7 3D 1.00000 ... 60 62 0 0 1 0 1 92.2098 91.3050 102.1763 C 0 0 0 0 0 0 92.8743 90.2770 102.8555 C 0 0 0 0 0 0 92.7008 88.9468 102.4549 C 0 0 0 0 0 0 91.3717 91.0027 101.0965 C 0 0 0 0 0 0 91.1981 89.6726 100.6958 C 0 0 0 0 0 0 91.8627 88.6446 101.3751 C 0 0 0 0 0 0 91.7020 87.2945 100.9877 N 0 0 0 0 0 0 90.1373 88.1508 99.1700 C 0 0 0 0 0 0 90.3461 89.3914 99.6017 N 0 0 0 0 0 0 89.3886 87.9496 98.2151 O 0 0 0 0 0 0 92.3933 92.7110 102.5998 C 0 0 0 0 0 0 91.8094 93.6143 102.0029 O 0 0 0 0 0 0 90.8194 86.9892 99.8524 C 0 0 2 0 0 0 89.7559 85.9956 100.3106 C 0 0 0 0 0 0 94.3277 94.4475 105.2371 C 0 0 0 0 0 0 95.4368 95.9501 106.8198 N 0 0 0 0 0 0 93.1896 92.9981 103.6256 N 0 0 0 0 0 0 93.3718 94.3947 104.0462 C 0 0 0 0 0 0 94.5172 95.8993 105.6744 C 0 0 0 0 0 0 93.7449 93.6400 106.3933 C 0 0 0 0 0 0 95.6760 93.8578 104.8335 C 0 0 0 0 0 0 92.3358 86.3218 101.6365 C 0 0 0 0 0 0 91.7612 85.7031 102.5309 O 0 0 0 0 0 0 94.3283 87.0407 100.5063 O 0 0 0 0 0 0 93.7607 85.9769 101.2751 C 0 0 0 0 0 0 95.6246 86.9081 100.0833 C 0 0 0 0 0 0 95.9000 86.3102 98.8478 C 0 0 0 0 0 0 96.6738 87.3706 100.8866 C 0 0 0 0 0 0 97.2248 86.1745 98.4156 C 0 0 0 0 0 0 97.9986 87.2349 100.4544 C 0 0 0 0 0 0 98.2739 86.6370 99.2188 C 0 0 0 0 0 0 89.8818 90.1567 99.1339 H 0 0 0 0 0 0 93.5209 90.5100 103.6886 H 0 0 0 0 0 0 93.2135 88.1537 102.9790 H 0 0 0 0 0 0 90.8590 91.7958 100.5724 H 0 0 0 0 0 0 91.3848 86.4300 99.1100 H 0 0 0 0 0 0 89.2507 86.3856 101.1918 H 0 0 0 0 0 0 90.2276 85.0458 100.5535 H 0 0 0 0 0 0 89.0308 85.8468 99.5130 H 0 0 0 0 0 0 94.3416 85.8363 102.1841 H 0 0 0 0 0 0 93.7747 85.0594 100.6904 H 0 0 0 0 0 0 93.6690 92.2565 104.1157 H 0 0 0 0 0 0 93.7873 94.9706 103.2219 H 0 0 0 0 0 0 92.4105 94.8153 104.3340 H 0 0 0 0 0 0 99.2960 86.5324 98.8854 H 0 0 0 0 0 0 98.8079 87.5917 101.0740 H 0 0 0 0 0 0 96.4613 87.8318 101.8397 H 0 0 0 0 0 0 95.0907 85.9533 98.2281 H 0 0 0 0 0 0 97.4373 85.7132 97.4625 H 0 0 0 0 0 0 94.9326 96.4751 104.8500 H 0 0 0 0 0 0 93.5559 96.3198 105.9621 H 0 0 0 0 0 0 94.4256 93.6776 107.2412 H 0 0 0 0 0 0 93.6101 92.6064 106.0820 H 0 0 0 0 0 0 92.7836 94.0605 106.6811 H 0 0 0 0 0 0 96.3567 93.8954 105.6815 H 0 0 0 0 0 0 95.5411 92.8241 104.5222 H 0 0 0 0 0 0 96.0916 94.4335 104.0091 H 0 0 0 0 0 0 95.5620 96.9096 107.1089 H 0 0 0 0 0 0 95.0511 95.4156 107.5851 H 0 0 0 0 0 0 96.3911 95.5329 106.5341 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 6 2 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 58 1 0 0 0 16 59 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 21 57 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 27 29 1 0 0 0 27 48 1 0 0 0 28 30 2 0 0 0 28 47 1 0 0 0 29 31 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 31 45 1 0 0 0 16 60 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.45 -0.131 -0.212 0.411 -0.215 0.278 0.0115 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.411 -0.217 -0.325 0.179 0.142 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.447 0.0618 0.0618 0.0618 0.122 0.03 0.03 0.03 0.0714 0.0714 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.2 O.3 C.3 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 4 12 1 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -24.9179 -6.90712 -9.68829 -8.32244 > -46.1904 -6.3982 -28.8479 -10.9443 $$$$ 1SPH1-000-522 CONCORD 4.0.7 3D 1.00000 ... 48 50 0 0 1 0 1 92.0577 91.9438 102.2547 C 0 0 0 0 0 0 93.0064 90.9867 102.6341 C 0 0 0 0 0 0 92.9562 89.6977 102.0905 C 0 0 0 0 0 0 91.0590 91.6118 101.3317 C 0 0 0 0 0 0 91.0087 90.3227 100.7880 C 0 0 0 0 0 0 91.9575 89.3656 101.1675 C 0 0 0 0 0 0 91.9256 88.0579 100.6311 N 0 0 0 0 0 0 89.8855 88.8055 99.3029 C 0 0 0 0 0 0 89.9902 90.0101 99.8570 N 0 0 0 0 0 0 88.9849 88.5751 98.4976 O 0 0 0 0 0 0 92.1108 93.3065 102.8295 C 0 0 0 0 0 0 91.2772 94.1475 102.4961 O 0 0 0 0 0 0 90.8723 87.7207 99.6627 C 0 0 2 0 0 0 90.1026 86.5076 100.1770 C 0 0 0 0 0 0 94.3403 96.4268 105.8197 N 0 0 0 0 0 0 93.0597 93.6220 103.7064 N 0 0 0 0 0 0 93.1124 94.9755 104.2772 C 0 0 0 0 0 0 94.2875 95.0733 105.2487 C 0 0 0 0 0 0 92.8294 87.1525 100.9949 C 0 0 0 0 0 0 93.5435 86.4964 100.0558 O 0 0 0 0 0 0 93.0130 86.9150 102.1775 O 0 0 0 0 0 0 94.4635 85.5723 100.4764 C 0 0 0 0 0 0 94.0844 84.2359 100.6494 C 0 0 0 0 0 0 95.7826 85.9647 100.7330 C 0 0 0 0 0 0 95.0246 83.2916 101.0791 C 0 0 0 0 0 0 96.7227 85.0204 101.1629 C 0 0 0 0 0 0 96.3437 83.6840 101.3359 C 0 0 0 0 0 0 89.3217 90.7241 99.6050 H 0 0 0 0 0 0 93.7769 91.2429 103.3462 H 0 0 0 0 0 0 93.6880 88.9593 102.3831 H 0 0 0 0 0 0 90.3272 92.3501 101.0391 H 0 0 0 0 0 0 91.3393 87.3557 98.7505 H 0 0 0 0 0 0 89.5905 86.7681 101.1010 H 0 0 0 0 0 0 90.7963 85.6908 100.3646 H 0 0 0 0 0 0 89.3720 86.1992 99.4321 H 0 0 0 0 0 0 93.7440 92.9315 103.9800 H 0 0 0 0 0 0 93.2417 95.7018 103.4775 H 0 0 0 0 0 0 92.1851 95.1818 104.8077 H 0 0 0 0 0 0 97.0688 82.9555 101.6674 H 0 0 0 0 0 0 97.7403 85.3231 101.3609 H 0 0 0 0 0 0 96.0750 86.9958 100.5996 H 0 0 0 0 0 0 93.0668 83.9333 100.4514 H 0 0 0 0 0 0 94.7320 82.2606 101.2127 H 0 0 0 0 0 0 94.1582 94.3472 106.0486 H 0 0 0 0 0 0 95.2148 94.8672 104.7183 H 0 0 0 0 0 0 95.1171 96.4915 106.4619 H 0 0 0 0 0 0 94.4604 97.1009 105.0772 H 0 0 0 0 0 0 93.4199 96.6313 106.3465 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 6 2 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 28 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 18 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 25 1 0 0 0 23 42 1 0 0 0 24 26 2 0 0 0 24 41 1 0 0 0 25 27 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 39 1 0 0 0 15 48 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.359 -0.131 0.45 -0.131 -0.212 0.411 -0.215 0.276 0.0114 -0.331 -0.175 0.189 0.138 0.282 -0.41 -0.499 -0.0118 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.447 0.0618 0.0618 0.0618 0.121 0.03 0.03 0.03 0.439 0.108 0.108 0.0618 0.0618 0.0618 0.0618 0.0618 0.098 0.098 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.2 O.3 O.2 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 2 12 4 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -41.1429 1.15707 -31.989 -10.311 > -45.5495 -5.03901 -30.8268 -9.68372 $$$$ 1SPH1-000-285 CONCORD 4.0.7 3D 1.00000 ... 57 59 0 0 1 0 1 90.4005 91.6111 101.5742 C 0 0 0 0 0 0 91.6335 90.9680 101.7346 C 0 0 0 0 0 0 91.7332 89.5858 101.5360 C 0 0 0 0 0 0 89.2671 90.8720 101.2152 C 0 0 0 0 0 0 89.3667 89.4898 101.0166 C 0 0 0 0 0 0 90.5998 88.8466 101.1770 C 0 0 0 0 0 0 90.7233 87.4518 100.9815 N 0 0 0 0 0 0 88.2326 87.4494 100.4505 C 0 0 0 0 0 0 88.2076 88.7635 100.6542 N 0 0 0 0 0 0 87.2022 86.8558 100.1366 O 0 0 0 0 0 0 90.2952 93.0722 101.7842 C 0 0 0 0 0 0 89.2117 93.6373 101.6433 O 0 0 0 0 0 0 89.5264 86.6862 100.6048 C 0 0 2 0 0 0 89.3185 85.5680 101.6221 C 0 0 0 0 0 0 92.6370 95.7857 102.7146 C 0 0 0 0 0 0 93.8460 97.8329 103.2977 N 0 0 0 0 0 0 91.3720 93.7743 102.1252 N 0 0 0 0 0 0 91.2674 95.2257 102.3338 C 0 0 0 0 0 0 92.5284 97.2943 102.9314 C 0 0 0 0 0 0 93.1188 95.1205 104.0006 C 0 0 0 0 0 0 93.6318 95.5035 101.5924 C 0 0 0 0 0 0 91.8972 86.8460 101.1351 C 0 0 0 0 0 0 92.3896 86.0679 100.1479 O 0 0 0 0 0 0 92.5291 86.9932 102.1684 O 0 0 0 0 0 0 93.6024 85.4635 100.3496 C 0 0 0 0 0 0 93.6623 84.1918 100.9322 C 0 0 0 0 0 0 94.7817 86.1172 99.9732 C 0 0 0 0 0 0 94.9017 83.5740 101.1383 C 0 0 0 0 0 0 96.0211 85.4995 100.1793 C 0 0 0 0 0 0 96.0810 84.2279 100.7620 C 0 0 0 0 0 0 87.3338 89.2585 100.5468 H 0 0 0 0 0 0 92.5080 91.5381 102.0116 H 0 0 0 0 0 0 92.6844 89.0897 101.6598 H 0 0 0 0 0 0 88.3157 91.3681 101.0915 H 0 0 0 0 0 0 89.7298 86.1516 99.6794 H 0 0 0 0 0 0 89.1053 86.0002 102.5975 H 0 0 0 0 0 0 90.2195 84.9612 101.6833 H 0 0 0 0 0 0 88.4824 84.9453 101.3107 H 0 0 0 0 0 0 92.2615 93.3105 102.2410 H 0 0 0 0 0 0 90.9238 95.7001 101.4169 H 0 0 0 0 0 0 90.5581 95.4270 103.1339 H 0 0 0 0 0 0 97.0371 83.7514 100.9209 H 0 0 0 0 0 0 96.9307 86.0039 99.8889 H 0 0 0 0 0 0 94.7353 87.0982 99.5238 H 0 0 0 0 0 0 92.7526 83.6875 101.2226 H 0 0 0 0 0 0 94.9480 82.5932 101.5878 H 0 0 0 0 0 0 92.1848 97.7687 102.0145 H 0 0 0 0 0 0 91.8191 97.4955 103.7315 H 0 0 0 0 0 0 94.0941 95.5192 104.2718 H 0 0 0 0 0 0 93.1962 94.0463 103.8463 H 0 0 0 0 0 0 92.4095 95.3216 104.8008 H 0 0 0 0 0 0 94.6071 95.9021 101.8636 H 0 0 0 0 0 0 93.7093 94.4293 101.4381 H 0 0 0 0 0 0 93.2883 95.9778 100.6754 H 0 0 0 0 0 0 93.7742 98.8301 103.4411 H 0 0 0 0 0 0 94.1649 97.3926 104.1489 H 0 0 0 0 0 0 94.5500 97.6333 102.5034 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 6 2 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 31 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 55 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 26 28 1 0 0 0 26 45 1 0 0 0 27 29 2 0 0 0 27 44 1 0 0 0 28 30 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 43 1 0 0 0 30 42 1 0 0 0 16 57 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.359 -0.131 0.45 -0.131 -0.212 0.411 -0.215 0.276 0.0114 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.282 -0.41 -0.499 -0.0118 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.447 0.0618 0.0618 0.0618 0.121 0.03 0.03 0.03 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.3 O.2 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 12 4 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 65.4414 -4.82023 75.9048 -5.6432 > -45.0057 -7.47084 -27.8879 -9.64693 $$$$ 1SPH1-000-385 CONCORD 4.0.7 3D 1.00000 ... 53 54 0 0 1 0 1 91.4486 91.2290 101.6070 C 0 0 0 0 0 0 91.9835 90.1919 102.3803 C 0 0 0 0 0 0 91.6964 88.8597 102.0596 C 0 0 0 0 0 0 90.6265 90.9339 100.5129 C 0 0 0 0 0 0 90.3393 89.6018 100.1922 C 0 0 0 0 0 0 90.8743 88.5647 100.9656 C 0 0 0 0 0 0 90.5975 87.2124 100.6598 N 0 0 0 0 0 0 89.1937 88.0859 98.7229 C 0 0 0 0 0 0 89.5059 89.3279 99.0820 N 0 0 0 0 0 0 88.4657 87.8913 97.7508 O 0 0 0 0 0 0 91.7522 92.6372 101.9461 C 0 0 0 0 0 0 91.2821 93.5485 101.2665 O 0 0 0 0 0 0 89.7329 86.9148 99.5087 C 0 0 2 0 0 0 88.5610 86.0602 99.9829 C 0 0 0 0 0 0 93.7454 94.3600 104.5482 C 0 0 0 0 0 0 94.9350 95.8561 106.0778 N 0 0 0 0 0 0 92.5332 92.9175 102.9854 N 0 0 0 0 0 0 92.8348 94.3161 103.3221 C 0 0 0 0 0 0 94.0589 95.8140 104.8983 C 0 0 0 0 0 0 93.0433 93.6930 105.7274 C 0 0 0 0 0 0 95.0441 93.6189 104.2439 C 0 0 0 0 0 0 91.1083 86.2310 101.3979 C 0 0 0 0 0 0 90.4374 85.7228 102.2948 O 0 0 0 0 0 0 92.5121 85.7408 101.1348 C 0 0 0 0 0 0 93.2111 86.7013 100.3387 O 0 0 0 0 0 0 94.5511 86.2897 100.0565 C 0 0 0 0 0 0 89.1367 90.0997 98.5453 H 0 0 0 0 0 0 92.6177 90.4195 103.2243 H 0 0 0 0 0 0 92.1091 88.0597 102.6562 H 0 0 0 0 0 0 90.2138 91.7340 99.9164 H 0 0 0 0 0 0 90.2688 86.2547 98.8300 H 0 0 0 0 0 0 88.0621 86.5571 100.8123 H 0 0 0 0 0 0 88.9285 85.0898 100.3095 H 0 0 0 0 0 0 87.8566 85.9247 99.1648 H 0 0 0 0 0 0 93.0324 85.6059 102.0807 H 0 0 0 0 0 0 92.4713 84.7914 100.6049 H 0 0 0 0 0 0 92.9192 92.1693 103.5433 H 0 0 0 0 0 0 93.3354 94.7919 102.4813 H 0 0 0 0 0 0 91.9088 94.8448 103.5390 H 0 0 0 0 0 0 95.0433 87.0478 99.4508 H 0 0 0 0 0 0 95.0953 86.1613 100.9897 H 0 0 0 0 0 0 94.5342 85.3468 99.5139 H 0 0 0 0 0 0 94.5595 96.2896 104.0576 H 0 0 0 0 0 0 93.1330 96.3424 105.1152 H 0 0 0 0 0 0 93.6918 93.7242 106.6005 H 0 0 0 0 0 0 92.8202 92.6577 105.4782 H 0 0 0 0 0 0 92.1173 94.2214 105.9443 H 0 0 0 0 0 0 95.6925 93.6500 105.1170 H 0 0 0 0 0 0 94.8209 92.5835 103.9947 H 0 0 0 0 0 0 95.5447 94.0944 103.4032 H 0 0 0 0 0 0 95.1423 96.8171 106.3092 H 0 0 0 0 0 0 94.4703 95.4145 106.8583 H 0 0 0 0 0 0 95.8542 95.3316 105.8624 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 6 2 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 27 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 16 53 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.45 -0.131 -0.212 0.411 -0.215 0.278 0.0115 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.41 -0.217 0.172 -0.369 0.0373 0.447 0.0618 0.0618 0.0618 0.122 0.03 0.03 0.03 0.0708 0.0708 0.439 0.103 0.103 0.0524 0.0524 0.0524 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.2 C.3 O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 4 1 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -24.0215 -3.59303 -16.7635 -3.66495 > -44.4057 -6.46123 -26.972 -10.9725 $$$$ 1SPH1-000-817 CONCORD 4.0.7 3D 1.00000 ... 60 62 0 0 1 0 1 90.5623 89.2490 100.4160 C 0 0 0 0 0 0 91.1597 88.3246 101.3904 N 0 0 0 0 0 0 92.6106 88.4623 101.1990 C 0 0 1 0 0 0 92.8580 89.8561 100.8025 N 0 0 0 0 0 0 91.5732 90.4087 100.3504 C 0 0 0 0 0 0 93.3321 88.1577 102.4900 C 0 0 0 0 0 0 93.0515 88.7802 103.5130 O 0 0 0 0 0 0 96.6966 85.5111 104.7977 N 0 0 0 0 0 0 94.2712 87.2164 102.5210 N 0 0 0 0 0 0 94.9736 86.9199 103.7778 C 0 0 0 0 0 0 95.9940 85.8076 103.5409 C 0 0 0 0 0 0 94.0234 90.4956 100.8448 C 0 0 0 0 0 0 94.1074 91.9097 100.4167 C 0 0 0 0 0 0 93.9098 92.9361 101.3482 C 0 0 0 0 0 0 93.9893 94.2738 100.9431 C 0 0 0 0 0 0 94.2662 94.5853 99.6066 C 0 0 0 0 0 0 95.0314 89.9118 101.2397 O 0 0 0 0 0 0 94.3843 92.2213 99.0802 C 0 0 0 0 0 0 94.4637 93.5591 98.6752 C 0 0 0 0 0 0 93.7959 95.2782 101.8547 O 0 0 0 0 0 0 94.3440 95.8945 99.2104 O 0 0 0 0 0 0 93.5155 94.9115 103.2082 C 0 0 0 0 0 0 94.6290 96.1639 97.8353 C 0 0 0 0 0 0 89.7373 86.0499 102.5724 C 0 0 0 0 0 0 88.3514 86.2222 102.6710 C 0 0 0 0 0 0 90.4364 85.3988 103.5957 C 0 0 0 0 0 0 88.3638 85.0920 104.8164 C 0 0 0 0 0 0 89.7497 84.9198 104.7176 C 0 0 0 0 0 0 87.6646 85.7432 103.7930 C 0 0 0 0 0 0 87.7015 84.6302 105.8983 F 0 0 0 0 0 0 90.6398 86.6794 101.0977 S 0 0 0 0 0 0 91.7820 85.8555 100.8503 O 0 0 0 0 0 0 89.7742 86.6484 99.9599 O 0 0 0 0 0 0 90.4402 88.7750 99.4443 H 0 0 0 0 0 0 89.5848 89.5943 100.7461 H 0 0 0 0 0 0 91.2610 91.1973 101.0317 H 0 0 0 0 0 0 91.6687 90.7451 99.3201 H 0 0 0 0 0 0 92.9477 87.7876 100.4150 H 0 0 0 0 0 0 94.5368 91.4296 98.3617 H 0 0 0 0 0 0 94.6775 93.7993 97.6442 H 0 0 0 0 0 0 93.6962 92.6958 102.3791 H 0 0 0 0 0 0 94.5019 86.7053 101.6809 H 0 0 0 0 0 0 87.8121 86.7245 101.8816 H 0 0 0 0 0 0 86.5956 85.8760 103.8691 H 0 0 0 0 0 0 90.2889 84.4176 105.5071 H 0 0 0 0 0 0 91.5054 85.2660 103.5196 H 0 0 0 0 0 0 95.4860 87.8140 104.1265 H 0 0 0 0 0 0 94.2544 86.5983 104.5280 H 0 0 0 0 0 0 94.6584 97.2395 97.6749 H 0 0 0 0 0 0 95.5925 95.7316 97.5733 H 0 0 0 0 0 0 93.8531 95.7253 97.2113 H 0 0 0 0 0 0 93.3874 95.8100 103.8082 H 0 0 0 0 0 0 92.6032 94.3195 103.2420 H 0 0 0 0 0 0 94.3427 94.3260 103.6040 H 0 0 0 0 0 0 95.4815 84.9135 103.1921 H 0 0 0 0 0 0 96.7133 86.1292 102.7905 H 0 0 0 0 0 0 97.3710 84.7759 104.6411 H 0 0 0 0 0 0 97.1723 86.3411 105.1214 H 0 0 0 0 0 0 90.8608 88.5539 102.4026 H 0 0 0 0 0 0 95.9826 85.1919 105.5425 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 8 11 1 0 0 0 8 57 1 0 0 0 8 58 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 55 1 0 0 0 11 56 1 0 0 0 12 13 1 0 0 0 12 17 2 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 19 1 0 0 0 16 21 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 24 31 1 0 0 0 25 29 1 0 0 0 25 43 1 0 0 0 26 28 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 28 45 1 0 0 0 29 44 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 2 59 1 0 0 0 8 60 1 0 0 0 M END > 0.168 -0.118 0.428 -0.097 0.2 0.508 -0.205 -0.331 -0.168 0.189 0.138 0.417 0.124 -0.0618 0.141 0.141 -0.214 -0.0618 -0.0618 -0.343 -0.343 0.0432 0.0432 0.206 -0.0618 -0.0618 0.199 -0.0618 -0.0618 -0.199 0.136 -0.119 -0.119 0.1 0.1 0.108 0.108 0.199 0.0618 0.0618 0.0618 0.439 0.0618 0.0618 0.0618 0.0618 0.108 0.108 0.0529 0.0529 0.0529 0.0529 0.0529 0.0529 0.098 0.098 0.336 0.336 0.38 0.336 > C.3 N.3 C.3 N.am C.3 C.2 O.2 N.3 N.am C.3 C.3 C.2 C.ar C.ar C.ar C.ar O.2 C.ar C.ar O.3 O.3 C.3 C.3 C.ar C.ar C.ar C.ar C.ar C.ar F S.o2 O.2 O.2 H H H H H H H H H H H H H H H H H H H H H H H H H H H > 1 8 1 8 1 2 4 8 8 1 1 2 2 2 2 2 4 2 2 12 12 1 1 2 2 2 2 2 2 0 0 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -39.7656 -6.2339 -20.109 -13.4227 > -44.3397 -4.92882 -24.0792 -15.3316 $$$$ 1SPH1-000-985 CONCORD 4.0.7 3D 1.00000 ... 57 59 0 0 1 0 1 90.5645 89.2457 100.4022 C 0 0 0 0 0 0 91.1581 88.3267 101.3841 N 0 0 0 0 0 0 92.6097 88.4633 101.1976 C 0 0 1 0 0 0 92.8588 89.8548 100.7942 N 0 0 0 0 0 0 91.5758 90.4049 100.3340 C 0 0 0 0 0 0 93.3261 88.1661 102.4932 C 0 0 0 0 0 0 93.0456 88.7981 103.5102 O 0 0 0 0 0 0 96.6719 85.5229 104.8318 N 0 0 0 0 0 0 94.2608 87.2207 102.5344 N 0 0 0 0 0 0 94.9584 86.9313 103.7957 C 0 0 0 0 0 0 95.9744 85.8125 103.5707 C 0 0 0 0 0 0 94.0240 90.4945 100.8374 C 0 0 0 0 0 0 94.1078 91.9092 100.4108 C 0 0 0 0 0 0 93.9100 92.9344 101.3433 C 0 0 0 0 0 0 93.9892 94.2727 100.9397 C 0 0 0 0 0 0 94.2663 94.5856 99.6035 C 0 0 0 0 0 0 95.0321 89.9105 101.2318 O 0 0 0 0 0 0 94.3849 92.2221 99.0746 C 0 0 0 0 0 0 94.4641 93.5603 98.6711 C 0 0 0 0 0 0 93.7954 95.2759 101.8523 O 0 0 0 0 0 0 94.3439 95.8951 99.2087 O 0 0 0 0 0 0 93.5150 94.9078 103.2053 C 0 0 0 0 0 0 94.6292 96.1661 97.8339 C 0 0 0 0 0 0 89.7411 86.0550 102.5780 C 0 0 0 0 0 0 90.4320 85.2159 103.9749 S 0 0 0 0 0 0 88.4265 86.1393 102.8239 C 0 0 0 0 0 0 88.9168 84.9980 104.8637 C 0 0 0 0 0 0 87.9638 85.5497 104.1000 C 0 0 0 0 0 0 90.6393 86.6800 101.0988 S 0 0 0 0 0 0 91.7816 85.8564 100.8515 O 0 0 0 0 0 0 89.7708 86.6439 99.9633 O 0 0 0 0 0 0 90.4462 88.7662 99.4328 H 0 0 0 0 0 0 89.5859 89.5929 100.7267 H 0 0 0 0 0 0 91.2610 91.1974 101.0096 H 0 0 0 0 0 0 91.6753 90.7354 99.3022 H 0 0 0 0 0 0 92.9499 87.7841 100.4188 H 0 0 0 0 0 0 94.5377 91.4312 98.3553 H 0 0 0 0 0 0 94.6781 93.8018 97.6403 H 0 0 0 0 0 0 93.6961 92.6929 102.3740 H 0 0 0 0 0 0 94.4915 86.7017 101.6992 H 0 0 0 0 0 0 88.7871 84.5195 105.8230 H 0 0 0 0 0 0 86.9254 85.5631 104.3965 H 0 0 0 0 0 0 87.7446 86.6103 102.1313 H 0 0 0 0 0 0 95.4739 87.8259 104.1385 H 0 0 0 0 0 0 94.2356 86.6191 104.5464 H 0 0 0 0 0 0 94.6585 97.2419 97.6748 H 0 0 0 0 0 0 95.5928 95.7343 97.5717 H 0 0 0 0 0 0 93.8534 95.7280 97.2095 H 0 0 0 0 0 0 93.3865 95.8056 103.8064 H 0 0 0 0 0 0 92.6028 94.3156 103.2384 H 0 0 0 0 0 0 94.3421 94.3220 103.6006 H 0 0 0 0 0 0 95.4587 84.9178 103.2278 H 0 0 0 0 0 0 96.6973 86.1246 102.8198 H 0 0 0 0 0 0 97.3435 84.7835 104.6831 H 0 0 0 0 0 0 97.1506 86.3535 105.1501 H 0 0 0 0 0 0 90.8554 88.5618 102.3938 H 0 0 0 0 0 0 95.9544 85.2129 105.5771 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 8 11 1 0 0 0 8 54 1 0 0 0 8 55 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 52 1 0 0 0 11 53 1 0 0 0 12 13 1 0 0 0 12 17 2 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 19 1 0 0 0 16 21 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 24 29 1 0 0 0 25 27 1 0 0 0 26 28 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 2 56 1 0 0 0 8 57 1 0 0 0 M END > 0.168 -0.118 0.428 -0.097 0.2 0.508 -0.205 -0.331 -0.168 0.189 0.138 0.417 0.124 -0.0618 0.141 0.141 -0.214 -0.0618 -0.0618 -0.343 -0.343 0.0432 0.0432 0.206 0 -0.0618 -0.0618 -0.0618 0.136 -0.119 -0.119 0.1 0.1 0.108 0.108 0.199 0.0618 0.0618 0.0618 0.439 0.0618 0.0618 0.0618 0.108 0.108 0.0529 0.0529 0.0529 0.0529 0.0529 0.0529 0.098 0.098 0.336 0.336 0.38 0.336 > C.3 N.3 C.3 N.am C.3 C.2 O.2 N.3 N.am C.3 C.3 C.2 C.ar C.ar C.ar C.ar O.2 C.ar C.ar O.3 O.3 C.3 C.3 C.ar S.3 C.ar C.ar C.ar S.o2 O.2 O.2 H H H H H H H H H H H H H H H H H H H H H H H H H H > 1 8 1 8 1 2 4 8 8 1 1 2 2 2 2 2 4 2 2 12 12 1 1 2 0 2 2 2 0 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -39.5259 -5.98001 -20.1125 -13.4333 > -44.1002 -4.65309 -24.126 -15.3211 $$$$ 1SPH1-000-797 CONCORD 4.0.7 3D 1.00000 ... 53 55 0 0 1 0 1 97.5182 88.8709 100.7878 C 0 0 0 0 0 0 96.0920 88.8476 101.1432 N 0 0 0 0 0 0 95.6565 87.4757 101.4415 C 0 0 2 0 0 0 96.7919 86.6334 101.0390 N 0 0 0 0 0 0 97.7931 87.4308 100.3164 C 0 0 0 0 0 0 94.3980 87.1133 100.6899 C 0 0 0 0 0 0 94.3791 87.1652 99.4612 O 0 0 0 0 0 0 89.7676 85.6405 100.8873 N 0 0 0 0 0 0 93.3100 86.7381 101.3565 N 0 0 0 0 0 0 92.0848 86.3852 100.6248 C 0 0 0 0 0 0 90.9928 85.9933 101.6190 C 0 0 0 0 0 0 97.9432 83.1540 100.3949 C 0 0 0 0 0 0 98.1155 84.5691 100.8279 C 0 0 2 0 0 0 98.6275 83.4612 101.6824 C 0 0 0 0 0 0 96.8983 85.3320 101.2928 C 0 0 0 0 0 0 96.0051 84.7502 101.9066 O 0 0 0 0 0 0 95.3051 89.9187 101.1885 C 0 0 0 0 0 0 95.7991 91.1195 100.8997 N 0 0 0 0 0 0 94.1013 89.7972 101.5027 O 0 0 0 0 0 0 94.9619 92.2591 100.9480 C 0 0 0 0 0 0 93.3053 94.5144 101.0433 C 0 0 0 0 0 0 94.2597 92.6607 99.8053 C 0 0 0 0 0 0 94.8357 92.9851 102.1382 C 0 0 0 0 0 0 93.4314 93.7884 99.8530 C 0 0 0 0 0 0 94.0074 94.1128 102.1860 C 0 0 0 0 0 0 92.4947 95.6180 101.0900 O 0 0 0 0 0 0 92.3975 96.3277 102.3277 C 0 0 0 0 0 0 98.1357 89.1319 101.6447 H 0 0 0 0 0 0 97.7178 89.5914 99.9975 H 0 0 0 0 0 0 97.6713 87.3372 99.2394 H 0 0 0 0 0 0 98.8044 87.1184 100.5681 H 0 0 0 0 0 0 95.4157 87.3500 102.4950 H 0 0 0 0 0 0 98.8351 85.1893 100.2973 H 0 0 0 0 0 0 98.0875 83.2455 102.6019 H 0 0 0 0 0 0 99.7051 83.3169 101.7250 H 0 0 0 0 0 0 96.9421 82.7313 100.4469 H 0 0 0 0 0 0 98.5596 82.8027 99.5701 H 0 0 0 0 0 0 96.7718 91.2176 100.6458 H 0 0 0 0 0 0 93.3255 86.6955 102.3654 H 0 0 0 0 0 0 94.3570 92.1007 98.8869 H 0 0 0 0 0 0 92.8898 94.0983 98.9716 H 0 0 0 0 0 0 93.9102 94.6730 103.1042 H 0 0 0 0 0 0 95.3774 92.6754 103.0197 H 0 0 0 0 0 0 91.7529 87.2405 100.0399 H 0 0 0 0 0 0 92.2877 85.5481 99.9603 H 0 0 0 0 0 0 91.3247 85.1381 102.2039 H 0 0 0 0 0 0 90.7899 86.8306 102.2836 H 0 0 0 0 0 0 91.7225 97.1728 102.2090 H 0 0 0 0 0 0 92.0135 95.6622 103.0981 H 0 0 0 0 0 0 93.3822 96.6880 102.6175 H 0 0 0 0 0 0 89.0457 85.3815 101.5445 H 0 0 0 0 0 0 89.4594 86.4345 100.3443 H 0 0 0 0 0 0 89.9690 84.8094 100.2278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 8 11 1 0 0 0 8 51 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 18 38 1 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 21 24 2 0 0 0 21 25 1 0 0 0 21 26 1 0 0 0 22 24 1 0 0 0 22 40 1 0 0 0 23 25 2 0 0 0 23 43 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 8 53 1 0 0 0 M END > 0.213 -0.0296 0.471 -0.094 0.207 0.516 -0.204 -0.331 -0.167 0.189 0.138 -0.0364 0.0841 -0.0364 0.387 -0.219 0.663 -0.0721 -0.153 0.364 0.141 -0.0618 -0.0618 -0.0618 -0.0618 -0.343 0.0432 0.109 0.109 0.109 0.109 0.209 0.0444 0.0274 0.0274 0.0274 0.0274 0.454 0.439 0.0618 0.0618 0.0618 0.0618 0.108 0.108 0.098 0.098 0.0529 0.0529 0.0529 0.336 0.336 0.336 > C.3 N.am C.3 N.am C.3 C.2 O.2 N.3 N.am C.3 C.3 C.3 C.3 C.3 C.2 O.2 C.2 N.am O.2 C.ar C.ar C.ar C.ar C.ar C.ar O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H > 1 8 1 8 1 2 4 8 8 1 1 1 1 1 2 4 2 8 4 2 2 2 2 2 2 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -34.4339 -6.21026 -20.4355 -7.78815 > -43.9321 -4.46164 -24.7423 -14.7282 $$$$ 1SPH1-000-266 CONCORD 4.0.7 3D 1.00000 ... 63 65 0 0 1 0 1 90.3136 91.5831 101.6419 C 0 0 0 0 0 0 91.5616 90.9573 101.7455 C 0 0 0 0 0 0 91.6729 89.5781 101.5326 C 0 0 0 0 0 0 89.1770 90.8297 101.3256 C 0 0 0 0 0 0 89.2882 89.4505 101.1128 C 0 0 0 0 0 0 90.5362 88.8247 101.2164 C 0 0 0 0 0 0 90.6716 87.4332 101.0055 N 0 0 0 0 0 0 88.1611 87.3974 100.5800 C 0 0 0 0 0 0 88.1256 88.7096 100.7942 N 0 0 0 0 0 0 87.1270 86.7908 100.3054 O 0 0 0 0 0 0 90.1961 93.0411 101.8668 C 0 0 0 0 0 0 89.0995 93.5910 101.7758 O 0 0 0 0 0 0 89.4711 86.6524 100.6739 C 0 0 2 0 0 0 89.3225 85.5230 101.6921 C 0 0 0 0 0 0 88.5498 84.3681 101.0616 C 0 0 0 0 0 0 88.5643 86.0356 102.9134 C 0 0 0 0 0 0 92.5355 95.7827 102.7177 C 0 0 0 0 0 0 93.7380 97.8437 103.2644 N 0 0 0 0 0 0 91.2760 93.7569 102.1674 N 0 0 0 0 0 0 91.1592 95.2050 102.3908 C 0 0 0 0 0 0 92.4141 97.2880 102.9499 C 0 0 0 0 0 0 93.0807 95.1161 103.9773 C 0 0 0 0 0 0 93.4859 95.5228 101.5526 C 0 0 0 0 0 0 91.8597 86.8438 101.1052 C 0 0 0 0 0 0 92.2596 85.9671 100.1597 O 0 0 0 0 0 0 92.5881 87.0954 102.0510 O 0 0 0 0 0 0 93.4910 85.3839 100.3030 C 0 0 0 0 0 0 93.6175 84.1790 101.0044 C 0 0 0 0 0 0 94.6228 85.9928 99.7478 C 0 0 0 0 0 0 94.8759 83.5830 101.1508 C 0 0 0 0 0 0 95.8811 85.3968 99.8941 C 0 0 0 0 0 0 96.0076 84.1920 100.5958 C 0 0 0 0 0 0 87.2409 89.1924 100.7273 H 0 0 0 0 0 0 92.4385 91.5385 101.9895 H 0 0 0 0 0 0 92.6357 89.0953 101.6125 H 0 0 0 0 0 0 88.2142 91.3125 101.2457 H 0 0 0 0 0 0 89.6430 86.1271 99.7369 H 0 0 0 0 0 0 90.3081 85.1767 101.9963 H 0 0 0 0 0 0 92.1764 93.3054 102.2421 H 0 0 0 0 0 0 88.4439 83.5637 101.7867 H 0 0 0 0 0 0 89.0902 84.0026 100.1910 H 0 0 0 0 0 0 87.5641 84.7142 100.7576 H 0 0 0 0 0 0 89.1962 86.7251 103.4694 H 0 0 0 0 0 0 87.6621 86.5505 102.5903 H 0 0 0 0 0 0 88.2945 85.1964 103.5510 H 0 0 0 0 0 0 90.7703 95.6804 101.4927 H 0 0 0 0 0 0 90.4815 95.3904 103.2216 H 0 0 0 0 0 0 96.9783 83.7321 100.7086 H 0 0 0 0 0 0 96.7542 85.8666 99.4658 H 0 0 0 0 0 0 94.5251 86.9223 99.2066 H 0 0 0 0 0 0 92.7443 83.7092 101.4327 H 0 0 0 0 0 0 94.9734 82.6536 101.6921 H 0 0 0 0 0 0 92.0253 97.7634 102.0519 H 0 0 0 0 0 0 91.7364 97.4734 103.7807 H 0 0 0 0 0 0 94.0607 95.5274 104.2101 H 0 0 0 0 0 0 93.1673 94.0442 103.8120 H 0 0 0 0 0 0 92.4030 95.3012 104.8081 H 0 0 0 0 0 0 94.4659 95.9341 101.7854 H 0 0 0 0 0 0 93.5724 94.4510 101.3872 H 0 0 0 0 0 0 93.0972 95.9981 100.6544 H 0 0 0 0 0 0 93.6579 98.8388 103.4179 H 0 0 0 0 0 0 94.0990 97.4025 104.0981 H 0 0 0 0 0 0 94.4105 97.6599 102.4396 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 6 2 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 33 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 38 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 20 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 17 23 1 0 0 0 18 21 1 0 0 0 18 61 1 0 0 0 18 62 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 55 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 58 1 0 0 0 23 59 1 0 0 0 23 60 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 28 30 1 0 0 0 28 51 1 0 0 0 29 31 2 0 0 0 29 50 1 0 0 0 30 32 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 32 48 1 0 0 0 18 63 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.359 -0.131 0.45 -0.131 -0.212 0.411 -0.215 0.281 0.0293 -0.0559 -0.0559 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.282 -0.41 -0.499 -0.0118 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.447 0.0618 0.0618 0.0618 0.122 0.0367 0.439 0.0235 0.0235 0.0235 0.0235 0.0235 0.0235 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.3 O.2 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 1 1 8 8 1 1 1 1 2 12 4 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 98.1382 -3.73635 106.409 -4.53462 > -43.7912 -6.99715 -27.0965 -9.69755 $$$$ 1SPH1-000-166 CONCORD 4.0.7 3D 1.00000 ... 59 61 0 0 0 0 1 90.4038 91.5652 101.4821 C 0 0 0 0 0 0 91.6284 90.9130 101.6687 C 0 0 0 0 0 0 91.7211 89.5294 101.4763 C 0 0 0 0 0 0 89.2719 90.8338 101.1033 C 0 0 0 0 0 0 89.3645 89.4502 100.9110 C 0 0 0 0 0 0 90.5893 88.7980 101.0975 C 0 0 0 0 0 0 90.7056 87.4017 100.9087 N 0 0 0 0 0 0 88.2258 87.4169 100.3291 C 0 0 0 0 0 0 88.2072 88.7319 100.5282 N 0 0 0 0 0 0 87.1970 86.8304 99.9969 O 0 0 0 0 0 0 90.3060 93.0278 101.6855 C 0 0 0 0 0 0 89.2299 93.6009 101.5216 O 0 0 0 0 0 0 89.5102 86.6441 100.5110 C 0 0 0 0 0 0 92.6503 95.7260 102.6532 C 0 0 0 0 0 0 93.8637 97.7657 103.2536 N 0 0 0 0 0 0 91.3814 93.7227 102.0455 N 0 0 0 0 0 0 91.2840 95.1755 102.2474 C 0 0 0 0 0 0 92.5492 97.2360 102.8632 C 0 0 0 0 0 0 93.1016 95.0611 103.9505 C 0 0 0 0 0 0 93.6646 95.4324 101.5517 C 0 0 0 0 0 0 91.8715 86.7872 101.0872 C 0 0 0 0 0 0 92.4173 86.0944 100.0918 N 0 0 0 0 0 0 92.4543 86.8608 102.1906 O 0 0 0 0 0 0 93.6577 85.4406 100.2817 C 0 0 0 0 0 0 96.1123 84.1468 100.6573 C 0 0 0 0 0 0 94.8533 86.1128 100.0017 C 0 0 0 0 0 0 93.6893 84.1215 100.7495 C 0 0 0 0 0 0 96.0807 85.4659 100.1896 C 0 0 0 0 0 0 94.9166 83.4745 100.9373 C 0 0 0 0 0 0 97.3133 83.5138 100.8413 O 0 0 0 0 0 0 97.2957 82.1667 101.3207 C 0 0 0 0 0 0 89.7297 86.1224 99.5819 H 0 0 0 0 0 0 89.3383 85.8642 101.2499 H 0 0 0 0 0 0 87.3395 89.2333 100.4022 H 0 0 0 0 0 0 92.5017 91.4773 101.9609 H 0 0 0 0 0 0 92.6659 89.0264 101.6202 H 0 0 0 0 0 0 88.3271 91.3368 100.9595 H 0 0 0 0 0 0 91.9463 86.0349 99.2002 H 0 0 0 0 0 0 92.2648 93.2522 102.1799 H 0 0 0 0 0 0 90.9622 95.6494 101.3225 H 0 0 0 0 0 0 90.5608 95.3849 103.0328 H 0 0 0 0 0 0 94.8290 87.1304 99.6409 H 0 0 0 0 0 0 97.0031 85.9845 99.9737 H 0 0 0 0 0 0 94.9411 82.4570 101.2983 H 0 0 0 0 0 0 92.7668 83.6028 100.9653 H 0 0 0 0 0 0 92.2275 97.7101 101.9382 H 0 0 0 0 0 0 91.8261 97.4454 103.6486 H 0 0 0 0 0 0 94.0746 95.4532 104.2395 H 0 0 0 0 0 0 93.1737 93.9860 103.8010 H 0 0 0 0 0 0 92.3785 95.2705 104.7360 H 0 0 0 0 0 0 94.6376 95.8244 101.8406 H 0 0 0 0 0 0 93.7366 94.3571 101.4022 H 0 0 0 0 0 0 93.3428 95.9064 100.6266 H 0 0 0 0 0 0 98.3165 81.8021 101.4153 H 0 0 0 0 0 0 96.8074 82.1339 102.2924 H 0 0 0 0 0 0 96.7500 81.5392 100.6192 H 0 0 0 0 0 0 93.7969 98.7638 103.3924 H 0 0 0 0 0 0 94.1624 97.3257 104.1122 H 0 0 0 0 0 0 94.5815 97.5579 102.4739 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 6 2 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 34 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 57 1 0 0 0 15 58 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 22 24 1 0 0 0 22 38 1 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 25 28 2 0 0 0 25 29 1 0 0 0 25 30 1 0 0 0 26 28 1 0 0 0 26 42 1 0 0 0 27 29 2 0 0 0 27 45 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 15 59 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.366 -0.0455 0.447 -0.132 -0.212 0.411 -0.215 0.277 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.664 -0.0718 -0.153 0.364 0.141 -0.0618 -0.0618 -0.0618 -0.0618 -0.343 0.0432 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.454 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.0529 0.0529 0.0529 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 N.am O.2 C.ar C.ar C.ar C.ar C.ar C.ar O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 2 8 4 2 2 2 2 2 2 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 47.3812 -4.40677 56.5993 -4.81135 > -43.3837 -8.16464 -31.9646 -3.25445 $$$$ 1SPH1-000-052 CONCORD 4.0.7 3D 1.00000 ... 51 53 0 0 1 0 1 92.3923 91.1990 102.6051 C 0 0 0 0 0 0 93.1025 90.0429 102.9494 C 0 0 0 0 0 0 92.8143 88.8291 102.3141 C 0 0 0 0 0 0 91.3939 91.1415 101.6255 C 0 0 0 0 0 0 91.1057 89.9278 100.9901 C 0 0 0 0 0 0 91.8159 88.7716 101.3344 C 0 0 0 0 0 0 91.5414 87.5354 100.7057 N 0 0 0 0 0 0 89.7688 88.7747 99.3615 C 0 0 0 0 0 0 90.0924 89.8939 100.0031 N 0 0 0 0 0 0 88.8814 88.7885 98.5100 O 0 0 0 0 0 0 92.6970 92.4821 103.2768 C 0 0 0 0 0 0 92.0729 93.4980 102.9743 O 0 0 0 0 0 0 89.4611 86.4313 100.0779 C 0 0 0 0 0 0 88.0985 86.8069 99.5028 C 0 0 0 0 0 0 90.4910 87.4871 99.6786 C 0 0 2 0 0 0 95.3708 94.8745 106.5595 N 0 0 0 0 0 0 93.6456 92.5367 104.2075 N 0 0 0 0 0 0 93.9481 93.8111 104.8746 C 0 0 0 0 0 0 95.0680 93.6001 105.8923 C 0 0 0 0 0 0 92.2193 86.4399 101.0366 C 0 0 0 0 0 0 92.8281 85.7081 100.0795 O 0 0 0 0 0 0 92.2908 86.0966 102.2051 O 0 0 0 0 0 0 93.5152 84.5875 100.4661 C 0 0 0 0 0 0 92.8598 83.3522 100.5303 C 0 0 0 0 0 0 94.8725 84.6781 100.7968 C 0 0 0 0 0 0 93.5619 82.2070 100.9255 C 0 0 0 0 0 0 95.5745 83.5330 101.1920 C 0 0 0 0 0 0 94.9192 82.2976 101.2563 C 0 0 0 0 0 0 89.5992 90.7463 99.7787 H 0 0 0 0 0 0 93.8728 90.0872 103.7051 H 0 0 0 0 0 0 93.3623 87.9371 102.5797 H 0 0 0 0 0 0 90.8459 92.0334 101.3599 H 0 0 0 0 0 0 90.9175 87.0896 98.7601 H 0 0 0 0 0 0 89.7650 85.4624 99.6873 H 0 0 0 0 0 0 89.3955 86.3808 101.1627 H 0 0 0 0 0 0 94.1580 91.7026 104.4559 H 0 0 0 0 0 0 87.3651 86.0551 99.7872 H 0 0 0 0 0 0 87.7945 87.7759 99.8935 H 0 0 0 0 0 0 88.1640 86.8575 98.4180 H 0 0 0 0 0 0 94.2645 94.5424 104.1336 H 0 0 0 0 0 0 93.0582 94.1739 105.3848 H 0 0 0 0 0 0 95.4607 81.4142 101.5611 H 0 0 0 0 0 0 96.6216 83.6029 101.4472 H 0 0 0 0 0 0 95.3780 85.6311 100.7474 H 0 0 0 0 0 0 91.8128 83.2824 100.2752 H 0 0 0 0 0 0 93.0563 81.2541 100.9751 H 0 0 0 0 0 0 94.7517 92.8690 106.6333 H 0 0 0 0 0 0 95.9580 93.2375 105.3821 H 0 0 0 0 0 0 96.1111 94.7350 107.2321 H 0 0 0 0 0 0 95.6644 95.5532 105.8716 H 0 0 0 0 0 0 94.4874 95.2342 107.0660 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 6 2 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 15 1 0 0 0 9 29 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 33 1 0 0 0 16 19 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 26 1 0 0 0 24 45 1 0 0 0 25 27 2 0 0 0 25 44 1 0 0 0 26 28 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 42 1 0 0 0 16 51 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.359 -0.131 0.45 -0.131 -0.212 0.411 -0.215 0.0205 -0.0586 0.278 -0.331 -0.175 0.189 0.138 0.282 -0.41 -0.499 -0.0118 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.447 0.0618 0.0618 0.0618 0.122 0.0334 0.0334 0.439 0.0232 0.0232 0.0232 0.108 0.108 0.0618 0.0618 0.0618 0.0618 0.0618 0.098 0.098 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.2 O.3 O.2 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 2 12 4 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -38.4274 -6.89991 -29.2878 -2.23969 > -42.979 -7.01773 -30.2958 -5.66544 $$$$ 1SPH1-000-385 CONCORD 4.0.7 3D 1.00000 ... 53 54 0 0 1 0 1 92.2110 91.2797 102.1733 C 0 0 0 0 0 0 92.8769 90.2513 102.8505 C 0 0 0 0 0 0 92.7031 88.9215 102.4491 C 0 0 0 0 0 0 91.3713 90.9783 101.0945 C 0 0 0 0 0 0 91.1973 89.6485 100.6930 C 0 0 0 0 0 0 91.8633 88.6200 101.3703 C 0 0 0 0 0 0 91.7023 87.2701 100.9819 N 0 0 0 0 0 0 90.1345 88.1277 99.1676 C 0 0 0 0 0 0 90.3436 89.3680 99.6000 N 0 0 0 0 0 0 89.3844 87.9271 98.2137 O 0 0 0 0 0 0 92.3949 92.6855 102.5978 C 0 0 0 0 0 0 91.8097 93.5892 102.0026 O 0 0 0 0 0 0 90.8180 86.9658 99.8478 C 0 0 2 0 0 0 89.7554 85.9714 100.3069 C 0 0 0 0 0 0 94.3330 94.4202 105.2335 C 0 0 0 0 0 0 95.4443 95.9215 106.8159 N 0 0 0 0 0 0 93.1927 92.9718 103.6226 N 0 0 0 0 0 0 93.3753 94.3681 104.0441 C 0 0 0 0 0 0 94.5228 95.8716 105.6717 C 0 0 0 0 0 0 93.7523 93.6115 106.3899 C 0 0 0 0 0 0 95.6808 93.8312 104.8272 C 0 0 0 0 0 0 92.3374 86.2970 101.6289 C 0 0 0 0 0 0 91.7596 85.6678 102.5138 O 0 0 0 0 0 0 93.7677 85.9648 101.2771 C 0 0 0 0 0 0 94.3351 87.0394 100.5233 O 0 0 0 0 0 0 95.6938 86.7803 100.1604 C 0 0 0 0 0 0 89.8785 90.1335 99.1335 H 0 0 0 0 0 0 93.5248 90.4839 103.6827 H 0 0 0 0 0 0 93.2168 88.1281 102.9716 H 0 0 0 0 0 0 90.8576 91.7717 100.5720 H 0 0 0 0 0 0 91.3823 86.4074 99.1040 H 0 0 0 0 0 0 89.2503 86.3614 101.1880 H 0 0 0 0 0 0 90.2280 85.0221 100.5501 H 0 0 0 0 0 0 89.0302 85.8217 99.5096 H 0 0 0 0 0 0 94.3414 85.8196 102.1901 H 0 0 0 0 0 0 93.7929 85.0529 100.6842 H 0 0 0 0 0 0 93.6731 92.2300 104.1112 H 0 0 0 0 0 0 93.7893 94.9449 103.2196 H 0 0 0 0 0 0 92.4143 94.7883 104.3337 H 0 0 0 0 0 0 96.0835 87.6210 99.5903 H 0 0 0 0 0 0 96.2900 86.6446 101.0602 H 0 0 0 0 0 0 95.7415 85.8780 99.5544 H 0 0 0 0 0 0 94.9369 96.4481 104.8472 H 0 0 0 0 0 0 93.5619 96.2915 105.9614 H 0 0 0 0 0 0 94.4343 93.6485 107.2368 H 0 0 0 0 0 0 93.6172 92.5781 106.0779 H 0 0 0 0 0 0 92.7913 94.0314 106.6795 H 0 0 0 0 0 0 96.3628 93.8680 105.6741 H 0 0 0 0 0 0 95.5457 92.7976 104.5152 H 0 0 0 0 0 0 96.0949 94.4076 104.0027 H 0 0 0 0 0 0 95.5697 96.8809 107.1056 H 0 0 0 0 0 0 95.0599 95.3862 107.5813 H 0 0 0 0 0 0 96.3982 95.5047 106.5283 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 6 2 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 27 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 16 53 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.45 -0.131 -0.212 0.411 -0.215 0.278 0.0115 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.41 -0.217 0.172 -0.369 0.0373 0.447 0.0618 0.0618 0.0618 0.122 0.03 0.03 0.03 0.0708 0.0708 0.439 0.103 0.103 0.0524 0.0524 0.0524 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.2 C.3 O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 4 1 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -22.7563 -4.63051 -9.83489 -8.29089 > -42.9179 -3.34235 -28.7381 -10.8374 $$$$ 1SPH1-000-244 CONCORD 4.0.7 3D 1.00000 ... 54 56 0 0 0 0 1 90.2737 91.5773 101.6250 C 0 0 0 0 0 0 91.5076 90.9354 101.7829 C 0 0 0 0 0 0 91.6083 89.5534 101.5836 C 0 0 0 0 0 0 89.1404 90.8372 101.2676 C 0 0 0 0 0 0 89.2410 89.4553 101.0682 C 0 0 0 0 0 0 90.4751 88.8133 101.2262 C 0 0 0 0 0 0 90.5997 87.4187 101.0298 N 0 0 0 0 0 0 88.1081 87.4140 100.5033 C 0 0 0 0 0 0 88.0821 88.7280 100.7076 N 0 0 0 0 0 0 87.0777 86.8196 100.1909 O 0 0 0 0 0 0 90.1673 93.0383 101.8358 C 0 0 0 0 0 0 89.0830 93.6023 101.6971 O 0 0 0 0 0 0 89.4028 86.6520 100.6549 C 0 0 0 0 0 0 92.5080 95.7536 102.7634 C 0 0 0 0 0 0 93.7160 97.8019 103.3453 N 0 0 0 0 0 0 91.2440 93.7413 102.1753 N 0 0 0 0 0 0 91.1382 95.1924 102.3847 C 0 0 0 0 0 0 92.3982 97.2620 102.9809 C 0 0 0 0 0 0 92.9927 95.0883 104.0482 C 0 0 0 0 0 0 93.5011 95.4729 101.6393 C 0 0 0 0 0 0 91.7744 86.8139 101.1812 C 0 0 0 0 0 0 92.2612 86.0288 100.1967 O 0 0 0 0 0 0 92.4123 86.9688 102.2096 O 0 0 0 0 0 0 93.4752 85.4257 100.3959 C 0 0 0 0 0 0 93.5385 84.1584 100.9873 C 0 0 0 0 0 0 94.6521 86.0767 100.0079 C 0 0 0 0 0 0 94.7790 83.5421 101.1909 C 0 0 0 0 0 0 95.8926 85.4604 100.2114 C 0 0 0 0 0 0 95.9560 84.1931 100.8029 C 0 0 0 0 0 0 89.6070 86.1354 99.7194 H 0 0 0 0 0 0 89.2536 85.8680 101.3942 H 0 0 0 0 0 0 87.2075 89.2222 100.6020 H 0 0 0 0 0 0 92.3820 91.5063 102.0585 H 0 0 0 0 0 0 92.5603 89.0581 101.7053 H 0 0 0 0 0 0 88.1884 91.3324 101.1459 H 0 0 0 0 0 0 92.1342 93.2783 102.2893 H 0 0 0 0 0 0 90.7926 95.6670 101.4686 H 0 0 0 0 0 0 90.4302 95.3928 103.1861 H 0 0 0 0 0 0 96.9130 83.7177 100.9599 H 0 0 0 0 0 0 96.8007 85.9627 99.9122 H 0 0 0 0 0 0 94.6033 87.0545 99.5517 H 0 0 0 0 0 0 92.6304 83.6561 101.2867 H 0 0 0 0 0 0 94.8278 82.5644 101.6471 H 0 0 0 0 0 0 92.0526 97.7365 102.0650 H 0 0 0 0 0 0 91.6902 97.4623 103.7824 H 0 0 0 0 0 0 93.9681 95.4879 104.3178 H 0 0 0 0 0 0 93.0710 94.0143 103.8932 H 0 0 0 0 0 0 92.2847 95.2884 104.8497 H 0 0 0 0 0 0 94.4765 95.8725 101.9089 H 0 0 0 0 0 0 93.5793 94.3990 101.4843 H 0 0 0 0 0 0 93.1555 95.9473 100.7231 H 0 0 0 0 0 0 93.6433 98.7990 103.4891 H 0 0 0 0 0 0 94.0368 97.3615 104.1957 H 0 0 0 0 0 0 94.4188 97.6032 102.5497 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 6 2 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 27 1 0 0 0 25 42 1 0 0 0 26 28 2 0 0 0 26 41 1 0 0 0 27 29 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 40 1 0 0 0 29 39 1 0 0 0 15 54 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.358 -0.133 0.447 -0.132 -0.212 0.411 -0.215 0.269 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.282 -0.41 -0.499 -0.0118 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.3 O.2 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 2 12 4 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 68.024 -4.40942 77.9919 -5.55843 > -42.8937 -6.84088 -26.7299 -9.32285 $$$$ 1SPH1-000-662 CONCORD 4.0.7 3D 1.00000 ... 85 90 0 0 1 0 1 93.5321 90.4250 102.2748 C 0 0 2 0 0 0 93.9631 89.0577 102.8369 C 0 0 2 0 0 0 95.1676 89.4145 103.7276 C 0 0 1 0 0 0 95.0322 90.8097 104.1703 N 0 0 0 0 0 0 93.9303 91.4008 103.3977 C 0 0 1 0 0 0 94.3635 92.7207 102.8060 C 0 0 0 0 0 0 95.5449 93.0596 102.8575 O 0 0 0 0 0 0 94.3362 88.0872 101.7421 C 0 0 0 0 0 0 95.2248 88.3748 100.9417 O 0 0 0 0 0 0 95.2162 88.4948 104.9243 C 0 0 0 0 0 0 95.3064 86.7895 107.1431 C 0 0 0 0 0 0 96.3040 87.6312 105.0997 C 0 0 0 0 0 0 94.1735 88.5058 105.8582 C 0 0 0 0 0 0 96.3491 86.7786 106.2092 C 0 0 0 0 0 0 94.2185 87.6531 106.9677 C 0 0 0 0 0 0 95.3550 85.8698 108.3398 C 0 0 0 0 0 0 90.7235 90.1853 103.1123 S 0 0 0 0 0 0 92.0522 90.4750 101.9794 C 0 0 0 0 0 0 91.4690 90.7480 100.8042 C 0 0 0 0 0 0 89.9892 90.7301 100.7922 C 0 0 0 0 0 0 89.4028 90.4420 101.9623 C 0 0 0 0 0 0 92.4770 86.6846 100.8485 C 0 0 0 0 0 0 91.8113 85.4572 100.7443 C 0 0 0 0 0 0 92.3016 84.3353 101.4231 C 0 0 0 0 0 0 93.4572 84.4405 102.2061 C 0 0 0 0 0 0 94.1228 85.6677 102.3105 C 0 0 0 0 0 0 93.6326 86.7898 101.6317 C 0 0 0 0 0 0 91.6027 83.0467 101.3135 N 0 0 0 0 0 0 92.0288 82.0714 101.9037 O 0 0 0 0 0 0 90.5981 82.9552 100.6328 O 0 0 0 0 0 0 95.7674 91.4213 105.0947 C 0 0 0 0 0 0 95.3211 92.7145 105.6589 C 0 0 0 0 0 0 94.1119 92.7924 106.3601 C 0 0 0 0 0 0 93.6897 94.0159 106.8936 C 0 0 0 0 0 0 94.4766 95.1615 106.7262 C 0 0 0 0 0 0 96.8183 90.9118 105.4807 O 0 0 0 0 0 0 96.1082 93.8602 105.4913 C 0 0 0 0 0 0 95.6859 95.0837 106.0251 C 0 0 0 0 0 0 92.5063 94.0921 107.5798 O 0 0 0 0 0 0 94.0635 96.3588 107.2484 O 0 0 0 0 0 0 91.7365 92.8958 107.7253 C 0 0 0 0 0 0 94.9166 97.4942 107.0817 C 0 0 0 0 0 0 91.8993 95.8478 101.5725 N 0 0 0 0 0 0 93.4679 93.5168 102.2290 N 0 0 0 0 0 0 93.3058 95.7651 101.1541 C 0 0 0 0 0 0 93.7666 94.3015 101.0225 C 0 0 0 0 0 0 91.6723 95.1555 102.8494 C 0 0 0 0 0 0 92.1026 93.6803 102.7484 C 0 0 0 0 0 0 96.0933 89.2888 103.1701 H 0 0 0 0 0 0 94.0318 90.6565 101.3366 H 0 0 0 0 0 0 93.1658 88.5786 103.4014 H 0 0 0 0 0 0 93.0783 91.5884 104.0477 H 0 0 0 0 0 0 88.3433 90.3792 102.1621 H 0 0 0 0 0 0 89.4188 90.9360 99.8986 H 0 0 0 0 0 0 92.0450 90.9683 99.9176 H 0 0 0 0 0 0 97.1085 87.6229 104.3791 H 0 0 0 0 0 0 97.1883 86.1125 106.3445 H 0 0 0 0 0 0 93.4140 87.6615 107.6882 H 0 0 0 0 0 0 93.3342 89.1720 105.7229 H 0 0 0 0 0 0 97.0410 93.8002 104.9506 H 0 0 0 0 0 0 96.2930 95.9675 105.8958 H 0 0 0 0 0 0 93.5047 91.9088 106.4892 H 0 0 0 0 0 0 92.0988 87.5501 100.3248 H 0 0 0 0 0 0 90.9199 85.3761 100.1401 H 0 0 0 0 0 0 93.8353 83.5749 102.7299 H 0 0 0 0 0 0 95.0142 85.7489 102.9147 H 0 0 0 0 0 0 93.9316 96.2770 101.8823 H 0 0 0 0 0 0 93.4305 96.2706 100.1988 H 0 0 0 0 0 0 93.2787 93.8434 100.1646 H 0 0 0 0 0 0 94.8373 94.2743 100.8306 H 0 0 0 0 0 0 91.4062 93.1449 102.1064 H 0 0 0 0 0 0 92.0328 93.2166 103.7303 H 0 0 0 0 0 0 92.2433 95.6470 103.6343 H 0 0 0 0 0 0 90.6168 95.2085 103.1077 H 0 0 0 0 0 0 91.6330 96.8179 101.6635 H 0 0 0 0 0 0 95.8553 86.3736 109.1642 H 0 0 0 0 0 0 95.9030 84.9663 108.0808 H 0 0 0 0 0 0 94.3417 85.6071 108.6366 H 0 0 0 0 0 0 94.4573 98.3644 107.5459 H 0 0 0 0 0 0 95.8780 97.2977 107.5518 H 0 0 0 0 0 0 95.0640 97.6845 106.0207 H 0 0 0 0 0 0 90.8314 93.1134 108.2886 H 0 0 0 0 0 0 91.4689 92.5148 106.7420 H 0 0 0 0 0 0 92.3234 92.1492 108.2562 H 0 0 0 0 0 0 91.2966 95.3633 100.8186 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 50 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 51 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 49 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 52 1 0 0 0 6 7 2 0 0 0 6 44 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 11 14 2 0 0 0 11 15 1 0 0 0 11 16 1 0 0 0 12 14 1 0 0 0 12 56 1 0 0 0 13 15 2 0 0 0 13 59 1 0 0 0 14 57 1 0 0 0 15 58 1 0 0 0 16 76 1 0 0 0 16 77 1 0 0 0 16 78 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 2 0 0 0 20 54 1 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 22 63 1 0 0 0 23 24 1 0 0 0 23 64 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 65 1 0 0 0 26 27 2 0 0 0 26 66 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 31 32 1 0 0 0 31 36 2 0 0 0 32 33 2 0 0 0 32 37 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 39 1 0 0 0 35 38 1 0 0 0 35 40 1 0 0 0 37 38 2 0 0 0 37 60 1 0 0 0 38 61 1 0 0 0 39 41 1 0 0 0 40 42 1 0 0 0 41 82 1 0 0 0 41 83 1 0 0 0 41 84 1 0 0 0 42 79 1 0 0 0 42 80 1 0 0 0 42 81 1 0 0 0 43 45 1 0 0 0 43 47 1 0 0 0 43 75 1 0 0 0 44 46 1 0 0 0 44 48 1 0 0 0 45 46 1 0 0 0 45 67 1 0 0 0 45 68 1 0 0 0 46 69 1 0 0 0 46 70 1 0 0 0 47 48 1 0 0 0 47 73 1 0 0 0 47 74 1 0 0 0 48 71 1 0 0 0 48 72 1 0 0 0 43 85 1 0 0 0 M END > 0.0764 0.101 0.19 -0.145 0.283 0.446 -0.212 0.175 -0.291 0.0398 -0.0441 -0.0618 -0.0618 -0.0618 -0.0618 -0.0392 0 -0.0284 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.489 -0.0618 -0.0618 0.0403 0.35 0.0807 0.0807 0.413 0.124 -0.0618 0.141 0.141 -0.214 -0.0618 -0.0618 -0.343 -0.343 0.0432 0.0432 -0.323 -0.156 0.139 0.191 0.139 0.191 0.112 0.043 0.0458 0.122 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.0981 0.0981 0.108 0.108 0.108 0.108 0.0981 0.0981 0.337 0.0278 0.0278 0.0278 0.0529 0.0529 0.0529 0.0529 0.0529 0.0529 0.337 > C.3 C.3 C.3 N.am C.3 C.2 O.2 C.2 O.2 C.ar C.ar C.ar C.ar C.ar C.ar C.3 S.3 C.ar C.ar C.ar C.ar C.ar C.ar C.ar C.ar C.ar C.ar N.pl3 O.2 O.2 C.2 C.ar C.ar C.ar C.ar O.2 C.ar C.ar O.3 O.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 1 1 1 8 1 2 4 2 4 2 2 2 2 2 2 1 0 2 2 2 2 2 2 2 2 2 2 0 4 4 2 2 2 2 2 4 2 2 12 12 1 1 8 8 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -42.8453 -11.5429 -18.1453 -13.1571 > -42.8454 -11.5429 -18.1453 -13.1571 $$$$ 1SPH1-000-285 CONCORD 4.0.7 3D 1.00000 ... 57 59 0 0 1 0 1 90.5692 90.9804 101.8900 C 0 0 0 0 0 0 91.8411 90.3963 101.9130 C 0 0 0 0 0 0 91.9876 89.0274 101.6585 C 0 0 0 0 0 0 89.4435 90.1957 101.6126 C 0 0 0 0 0 0 89.5899 88.8269 101.3581 C 0 0 0 0 0 0 90.8620 88.2427 101.3810 C 0 0 0 0 0 0 91.0330 86.8624 101.1270 N 0 0 0 0 0 0 88.5063 86.7493 100.8298 C 0 0 0 0 0 0 88.4378 88.0538 101.0801 N 0 0 0 0 0 0 87.4803 86.1138 100.5927 O 0 0 0 0 0 0 90.4145 92.4274 102.1591 C 0 0 0 0 0 0 89.2968 92.9406 102.1390 O 0 0 0 0 0 0 89.8438 86.0486 100.8368 C 0 0 2 0 0 0 89.7865 84.8914 101.8300 C 0 0 0 0 0 0 92.7014 95.2273 102.9610 C 0 0 0 0 0 0 93.8608 97.3150 103.4995 N 0 0 0 0 0 0 91.4839 93.1728 102.4227 N 0 0 0 0 0 0 91.3302 94.6101 102.6899 C 0 0 0 0 0 0 92.5417 96.7213 103.2388 C 0 0 0 0 0 0 93.3337 94.5494 104.1730 C 0 0 0 0 0 0 93.5981 95.0296 101.7422 C 0 0 0 0 0 0 92.2438 86.3126 101.1500 C 0 0 0 0 0 0 92.6773 85.5904 100.0950 O 0 0 0 0 0 0 92.9626 86.4609 102.1245 O 0 0 0 0 0 0 93.9312 85.0426 100.1623 C 0 0 0 0 0 0 94.1066 83.7589 100.6926 C 0 0 0 0 0 0 95.0371 85.7664 99.7007 C 0 0 0 0 0 0 95.3880 83.1990 100.7614 C 0 0 0 0 0 0 96.3185 85.2065 99.7695 C 0 0 0 0 0 0 96.4939 83.9228 100.2999 C 0 0 0 0 0 0 87.5351 88.5067 101.0714 H 0 0 0 0 0 0 92.7096 91.0015 102.1271 H 0 0 0 0 0 0 92.9689 88.5768 101.6762 H 0 0 0 0 0 0 88.4622 90.6463 101.5949 H 0 0 0 0 0 0 89.9842 85.5528 99.8787 H 0 0 0 0 0 0 89.6461 85.2829 102.8352 H 0 0 0 0 0 0 90.7173 84.3296 101.7863 H 0 0 0 0 0 0 88.9555 84.2365 101.5763 H 0 0 0 0 0 0 92.4015 92.7515 102.4393 H 0 0 0 0 0 0 90.8793 95.0936 101.8259 H 0 0 0 0 0 0 90.6909 94.7512 103.5589 H 0 0 0 0 0 0 97.4823 83.4909 100.3528 H 0 0 0 0 0 0 97.1714 85.7650 99.4134 H 0 0 0 0 0 0 94.9016 86.7567 99.2917 H 0 0 0 0 0 0 93.2535 83.2005 101.0488 H 0 0 0 0 0 0 95.5233 82.2088 101.1705 H 0 0 0 0 0 0 92.0909 97.2048 102.3747 H 0 0 0 0 0 0 91.9024 96.8623 104.1078 H 0 0 0 0 0 0 94.3101 94.9889 104.3660 H 0 0 0 0 0 0 93.4475 93.4856 103.9753 H 0 0 0 0 0 0 92.6944 94.6903 105.0421 H 0 0 0 0 0 0 94.5745 95.4690 101.9353 H 0 0 0 0 0 0 93.7119 93.9658 101.5445 H 0 0 0 0 0 0 93.1472 95.5130 100.8780 H 0 0 0 0 0 0 93.7553 98.3025 103.6832 H 0 0 0 0 0 0 94.2793 96.8663 104.3017 H 0 0 0 0 0 0 94.4954 97.1752 102.6369 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 6 2 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 31 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 55 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 26 28 1 0 0 0 26 45 1 0 0 0 27 29 2 0 0 0 27 44 1 0 0 0 28 30 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 43 1 0 0 0 30 42 1 0 0 0 16 57 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.359 -0.131 0.45 -0.131 -0.212 0.411 -0.215 0.276 0.0114 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.282 -0.41 -0.499 -0.0118 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.447 0.0618 0.0618 0.0618 0.121 0.03 0.03 0.03 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.3 O.2 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 12 4 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 1.80842 -9.90602 10.7541 0.960295 > -42.7941 -7.44743 -26.0398 -9.30691 $$$$ 1SPH1-000-052 CONCORD 4.0.7 3D 1.00000 ... 51 53 0 0 1 0 1 91.2016 91.3575 101.2075 C 0 0 0 0 0 0 92.0708 90.4805 101.8670 C 0 0 0 0 0 0 91.9899 89.1034 101.6283 C 0 0 0 0 0 0 90.2515 90.8574 100.3091 C 0 0 0 0 0 0 90.1707 89.4804 100.0702 C 0 0 0 0 0 0 91.0399 88.6034 100.7299 C 0 0 0 0 0 0 90.9758 87.2092 100.5038 N 0 0 0 0 0 0 89.0724 87.7028 98.8857 C 0 0 0 0 0 0 89.2025 88.9981 99.1580 N 0 0 0 0 0 0 88.2175 87.3252 98.0861 O 0 0 0 0 0 0 91.2871 92.8132 101.4600 C 0 0 0 0 0 0 90.5233 93.5838 100.8805 O 0 0 0 0 0 0 89.1078 85.6606 100.2740 C 0 0 0 0 0 0 87.7202 85.6326 99.6396 C 0 0 0 0 0 0 89.9743 86.6957 99.5583 C 0 0 2 0 0 0 93.4698 96.4572 103.8276 N 0 0 0 0 0 0 92.1897 93.2883 102.3135 N 0 0 0 0 0 0 92.2745 94.7341 102.5643 C 0 0 0 0 0 0 93.3848 95.0113 103.5768 C 0 0 0 0 0 0 91.8042 86.3805 101.1331 C 0 0 0 0 0 0 92.5445 85.5004 100.4262 O 0 0 0 0 0 0 91.8948 86.4157 102.3492 O 0 0 0 0 0 0 93.3841 84.6660 101.1160 C 0 0 0 0 0 0 92.9244 83.4199 101.5583 C 0 0 0 0 0 0 94.7018 85.0596 101.3784 C 0 0 0 0 0 0 93.7825 82.5672 102.2633 C 0 0 0 0 0 0 95.5598 84.2069 102.0834 C 0 0 0 0 0 0 95.1001 82.9608 102.5258 C 0 0 0 0 0 0 88.5909 89.6582 98.6992 H 0 0 0 0 0 0 92.8037 90.8662 102.5601 H 0 0 0 0 0 0 92.6606 88.4268 102.1372 H 0 0 0 0 0 0 89.5809 91.5340 99.8002 H 0 0 0 0 0 0 90.4822 86.1139 98.7920 H 0 0 0 0 0 0 89.5674 84.6786 100.1844 H 0 0 0 0 0 0 89.0204 85.9256 101.3256 H 0 0 0 0 0 0 92.8168 92.6556 102.7894 H 0 0 0 0 0 0 87.1031 84.8955 100.1494 H 0 0 0 0 0 0 87.2605 86.6147 99.7293 H 0 0 0 0 0 0 87.8074 85.3677 98.5881 H 0 0 0 0 0 0 92.4957 95.2515 101.6330 H 0 0 0 0 0 0 91.3256 95.0900 102.9602 H 0 0 0 0 0 0 95.7620 82.3030 103.0696 H 0 0 0 0 0 0 96.5762 84.5106 102.2858 H 0 0 0 0 0 0 95.0563 86.0209 101.0372 H 0 0 0 0 0 0 91.9080 83.1164 101.3559 H 0 0 0 0 0 0 93.4278 81.6059 102.6046 H 0 0 0 0 0 0 93.1637 94.4941 104.5081 H 0 0 0 0 0 0 94.3336 94.6556 103.1808 H 0 0 0 0 0 0 94.2036 96.6404 104.4968 H 0 0 0 0 0 0 93.6749 96.9374 102.9631 H 0 0 0 0 0 0 92.5279 96.8102 104.2208 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 6 2 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 15 1 0 0 0 9 29 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 33 1 0 0 0 16 19 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 26 1 0 0 0 24 45 1 0 0 0 25 27 2 0 0 0 25 44 1 0 0 0 26 28 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 42 1 0 0 0 16 51 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.359 -0.131 0.45 -0.131 -0.212 0.411 -0.215 0.0205 -0.0586 0.278 -0.331 -0.175 0.189 0.138 0.282 -0.41 -0.499 -0.0118 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.447 0.0618 0.0618 0.0618 0.122 0.0334 0.0334 0.439 0.0232 0.0232 0.0232 0.108 0.108 0.0618 0.0618 0.0618 0.0618 0.0618 0.098 0.098 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.2 O.3 O.2 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 2 12 4 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -18.5061 10.469 -16.7966 -12.1785 > -42.6819 -3.59794 -28.0839 -11.0001 $$$$ 1SPH1-000-133 CONCORD 4.0.7 3D 1.00000 ... 70 73 0 0 1 0 1 92.9568 87.7572 100.9362 C 0 0 0 0 0 0 94.1056 88.3343 101.4903 C 0 0 0 0 0 0 94.1011 89.6839 101.8626 C 0 0 0 0 0 0 91.8036 88.5297 100.7544 C 0 0 0 0 0 0 91.7990 89.8792 101.1266 C 0 0 0 0 0 0 92.9479 90.4563 101.6808 C 0 0 0 0 0 0 92.9657 91.8172 102.0637 N 0 0 0 0 0 0 90.5500 91.9262 101.2649 C 0 0 0 0 0 0 90.6218 90.6402 100.9334 N 0 0 0 0 0 0 89.5073 92.5517 101.0803 O 0 0 0 0 0 0 92.9616 86.3306 100.5428 C 0 0 0 0 0 0 91.9522 85.8235 100.0559 O 0 0 0 0 0 0 91.7488 92.6184 101.8680 C 0 0 2 0 0 0 92.0946 93.8367 101.0133 C 0 0 0 0 0 0 91.7601 95.1121 101.7854 C 0 0 0 0 0 0 92.3722 96.3142 101.0718 C 0 0 0 0 0 0 90.2451 95.2806 101.8571 C 0 0 0 0 0 0 95.2054 82.4510 98.8476 C 0 0 0 0 0 0 95.4627 81.5666 100.0817 C 0 0 0 0 0 0 94.4063 81.8061 101.1763 C 0 0 0 0 0 0 94.3193 83.2952 101.5588 C 0 0 0 0 0 0 94.0619 84.1797 100.3246 C 0 0 2 0 0 0 95.1183 83.9401 99.2301 C 0 0 2 0 0 0 94.8006 84.7452 98.0419 N 0 0 0 0 0 0 94.0573 85.5967 100.7155 N 0 0 0 0 0 0 94.0599 92.3604 102.5896 C 0 0 0 0 0 0 93.9580 93.2044 103.8011 C 0 0 0 0 0 0 95.1563 92.1613 102.0693 O 0 0 0 0 0 0 93.3651 92.6939 104.9620 C 0 0 0 0 0 0 94.4544 94.5133 103.7860 C 0 0 0 0 0 0 93.7653 94.8013 106.0930 C 0 0 0 0 0 0 93.2687 93.4924 106.1080 C 0 0 0 0 0 0 94.3580 95.3118 104.9320 C 0 0 0 0 0 0 93.6709 95.5826 107.2144 O 0 0 0 0 0 0 94.1919 96.9129 107.1516 C 0 0 0 0 0 0 89.8106 90.1928 100.5311 H 0 0 0 0 0 0 94.9953 87.7384 101.6306 H 0 0 0 0 0 0 94.9874 90.1291 102.2900 H 0 0 0 0 0 0 90.9173 88.0845 100.3270 H 0 0 0 0 0 0 91.4587 93.0531 102.8222 H 0 0 0 0 0 0 93.1564 93.8241 100.7764 H 0 0 0 0 0 0 91.5172 93.8087 100.0916 H 0 0 0 0 0 0 92.9821 91.6842 104.9737 H 0 0 0 0 0 0 92.8114 93.0986 107.0037 H 0 0 0 0 0 0 94.7411 96.3215 104.9204 H 0 0 0 0 0 0 94.9118 94.9071 102.8904 H 0 0 0 0 0 0 94.8860 86.0131 101.1152 H 0 0 0 0 0 0 92.1655 95.0432 102.7926 H 0 0 0 0 0 0 93.0672 83.9846 99.9293 H 0 0 0 0 0 0 93.4355 81.4652 100.8224 H 0 0 0 0 0 0 94.6591 81.2195 102.0570 H 0 0 0 0 0 0 96.4523 81.7807 100.4798 H 0 0 0 0 0 0 95.4474 80.5197 99.7858 H 0 0 0 0 0 0 94.2768 82.1457 98.3699 H 0 0 0 0 0 0 96.0076 82.3094 98.1263 H 0 0 0 0 0 0 95.2478 83.6005 102.0365 H 0 0 0 0 0 0 93.5170 83.4368 102.2800 H 0 0 0 0 0 0 96.0899 84.2937 99.5685 H 0 0 0 0 0 0 92.1340 97.2222 101.6216 H 0 0 0 0 0 0 93.4523 96.1940 101.0205 H 0 0 0 0 0 0 91.9669 96.3830 100.0645 H 0 0 0 0 0 0 90.0069 96.1888 102.4067 H 0 0 0 0 0 0 89.8086 94.4237 102.3658 H 0 0 0 0 0 0 89.8397 95.3496 100.8498 H 0 0 0 0 0 0 94.0453 97.4054 108.1107 H 0 0 0 0 0 0 95.2546 96.8756 106.9217 H 0 0 0 0 0 0 93.6721 97.4695 106.3747 H 0 0 0 0 0 0 95.5533 85.3949 97.8643 H 0 0 0 0 0 0 94.6856 84.1369 97.2440 H 0 0 0 0 0 0 93.8853 85.2926 98.2122 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 3 6 2 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 36 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 48 1 0 0 0 16 59 1 0 0 0 16 60 1 0 0 0 16 61 1 0 0 0 17 62 1 0 0 0 17 63 1 0 0 0 17 64 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 54 1 0 0 0 18 55 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 56 1 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 24 68 1 0 0 0 24 69 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 29 32 1 0 0 0 29 43 1 0 0 0 30 33 2 0 0 0 30 46 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 32 44 1 0 0 0 33 45 1 0 0 0 34 35 1 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 35 67 1 0 0 0 24 70 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.104 0.45 -0.131 -0.212 0.411 -0.215 0.281 0.0257 -0.04 -0.0624 -0.0624 0.00633 -0.0472 -0.0466 0.0147 0.202 0.151 -0.329 -0.172 0.419 0.125 -0.214 -0.0618 -0.0618 0.141 -0.0618 -0.0618 -0.343 0.0432 0.447 0.0618 0.0618 0.0618 0.122 0.0339 0.0339 0.0618 0.0618 0.0618 0.0618 0.439 0.0298 0.112 0.0267 0.0267 0.0267 0.0267 0.0325 0.0325 0.0331 0.0331 0.102 0.0232 0.0232 0.0232 0.0232 0.0232 0.0232 0.0529 0.0529 0.0529 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 C.3 C.3 C.3 C.3 C.3 C.3 C.3 C.3 N.3 N.am C.2 C.ar O.2 C.ar C.ar C.ar C.ar C.ar O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 1 1 1 1 1 1 1 1 8 8 2 2 4 2 2 2 2 2 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -40.5345 -6.90669 -25.8986 -7.72921 > -42.4368 -8.85796 -24.9731 -8.6057 $$$$ 1SPH1-000-166 CONCORD 4.0.7 3D 1.00000 ... 59 61 0 0 0 0 1 90.2157 90.9077 101.4905 C 0 0 0 0 0 0 91.4355 90.2466 101.6772 C 0 0 0 0 0 0 91.5182 88.8624 101.4848 C 0 0 0 0 0 0 89.0786 90.1845 101.1114 C 0 0 0 0 0 0 89.1611 88.8003 100.9191 C 0 0 0 0 0 0 90.3811 88.1392 101.1058 C 0 0 0 0 0 0 90.4873 86.7421 100.9170 N 0 0 0 0 0 0 88.0078 86.7754 100.3370 C 0 0 0 0 0 0 87.9986 88.0904 100.5361 N 0 0 0 0 0 0 86.9747 86.1963 100.0047 O 0 0 0 0 0 0 90.1284 92.3710 101.6939 C 0 0 0 0 0 0 89.0566 92.9518 101.5298 O 0 0 0 0 0 0 89.2865 85.9933 100.5191 C 0 0 0 0 0 0 92.4922 95.0520 102.6619 C 0 0 0 0 0 0 93.7203 97.0828 103.2626 N 0 0 0 0 0 0 91.2088 93.0580 102.0539 N 0 0 0 0 0 0 91.1220 94.5114 102.2559 C 0 0 0 0 0 0 92.4021 96.5628 102.8719 C 0 0 0 0 0 0 92.9385 94.3839 103.9592 C 0 0 0 0 0 0 93.5045 94.7510 101.5606 C 0 0 0 0 0 0 91.6486 86.1191 101.0957 C 0 0 0 0 0 0 92.1895 85.4224 100.1003 N 0 0 0 0 0 0 92.2318 86.1885 102.1992 O 0 0 0 0 0 0 93.4251 84.7595 100.2904 C 0 0 0 0 0 0 95.8702 83.4480 100.6664 C 0 0 0 0 0 0 94.6257 85.4231 100.0106 C 0 0 0 0 0 0 93.4471 83.4402 100.7582 C 0 0 0 0 0 0 95.8483 84.7673 100.1987 C 0 0 0 0 0 0 94.6696 82.7844 100.9462 C 0 0 0 0 0 0 97.0665 82.8062 100.8505 O 0 0 0 0 0 0 97.0391 81.4593 101.3299 C 0 0 0 0 0 0 89.5023 85.4699 99.5900 H 0 0 0 0 0 0 89.1088 85.2146 101.2579 H 0 0 0 0 0 0 87.1346 88.5981 100.4100 H 0 0 0 0 0 0 92.3128 90.8045 101.9695 H 0 0 0 0 0 0 92.4592 88.3524 101.6288 H 0 0 0 0 0 0 88.1375 90.6944 100.9675 H 0 0 0 0 0 0 91.7182 85.3663 99.2087 H 0 0 0 0 0 0 92.0888 92.5811 102.1885 H 0 0 0 0 0 0 90.8037 94.9878 101.3309 H 0 0 0 0 0 0 90.4002 94.7261 103.0412 H 0 0 0 0 0 0 94.6087 86.4408 99.6498 H 0 0 0 0 0 0 96.7745 85.2792 99.9829 H 0 0 0 0 0 0 94.6866 81.7667 101.3071 H 0 0 0 0 0 0 92.5208 82.9283 100.9739 H 0 0 0 0 0 0 92.0840 97.0392 101.9469 H 0 0 0 0 0 0 91.6803 96.7774 103.6572 H 0 0 0 0 0 0 93.9142 94.7688 104.2484 H 0 0 0 0 0 0 93.0027 93.3082 103.8097 H 0 0 0 0 0 0 92.2167 94.5984 104.7447 H 0 0 0 0 0 0 94.4803 95.1359 101.8496 H 0 0 0 0 0 0 93.5687 93.6753 101.4111 H 0 0 0 0 0 0 93.1864 95.2274 100.6355 H 0 0 0 0 0 0 98.0571 81.0873 101.4247 H 0 0 0 0 0 0 96.5503 81.4300 102.3015 H 0 0 0 0 0 0 96.4889 80.8358 100.6283 H 0 0 0 0 0 0 93.6607 98.0814 103.4014 H 0 0 0 0 0 0 94.0157 96.6406 104.1212 H 0 0 0 0 0 0 94.4367 96.8698 102.4830 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 6 2 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 34 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 57 1 0 0 0 15 58 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 22 24 1 0 0 0 22 38 1 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 25 28 2 0 0 0 25 29 1 0 0 0 25 30 1 0 0 0 26 28 1 0 0 0 26 42 1 0 0 0 27 29 2 0 0 0 27 45 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 15 59 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.366 -0.0455 0.447 -0.132 -0.212 0.411 -0.215 0.277 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.664 -0.0718 -0.153 0.364 0.141 -0.0618 -0.0618 -0.0618 -0.0618 -0.343 0.0432 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.454 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.0529 0.0529 0.0529 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 N.am O.2 C.ar C.ar C.ar C.ar C.ar C.ar O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 2 8 4 2 2 2 2 2 2 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -21.3491 -9.70176 -8.51386 -3.13345 > -42.3971 -8.31226 -30.4092 -3.67564 $$$$ 1SPH1-000-210 CONCORD 4.0.7 3D 1.00000 ... 62 64 0 0 1 0 1 90.3305 91.6583 101.5100 C 0 0 0 0 0 0 91.6114 91.0934 101.5069 C 0 0 0 0 0 0 91.7738 89.7282 101.2427 C 0 0 0 0 0 0 89.2121 90.8579 101.2487 C 0 0 0 0 0 0 89.3744 89.4928 100.9845 C 0 0 0 0 0 0 90.6553 88.9279 100.9814 C 0 0 0 0 0 0 90.8425 87.5517 100.7171 N 0 0 0 0 0 0 88.3128 87.4018 100.4648 C 0 0 0 0 0 0 88.2292 88.7038 100.7232 N 0 0 0 0 0 0 87.2924 86.7520 100.2429 O 0 0 0 0 0 0 90.1590 93.1014 101.7894 C 0 0 0 0 0 0 89.0335 93.5978 101.7920 O 0 0 0 0 0 0 89.6606 86.7213 100.4441 C 0 0 2 0 0 0 89.6387 85.5585 101.4320 C 0 0 0 0 0 0 92.4175 95.9317 102.5646 C 0 0 0 0 0 0 93.5549 98.0340 103.0932 N 0 0 0 0 0 0 91.2216 93.8617 102.0376 N 0 0 0 0 0 0 91.0511 95.2951 102.3151 C 0 0 0 0 0 0 92.2404 97.4216 102.8531 C 0 0 0 0 0 0 93.0818 95.2574 103.7615 C 0 0 0 0 0 0 93.2949 95.7537 101.3289 C 0 0 0 0 0 0 92.0617 87.0202 100.7154 C 0 0 0 0 0 0 92.4496 86.2495 99.7035 N 0 0 0 0 0 0 92.8428 87.2451 101.6650 O 0 0 0 0 0 0 93.6104 85.4499 99.8278 C 0 0 0 0 0 0 95.9074 83.8675 100.0736 C 0 0 0 0 0 0 94.8579 85.9641 99.4545 C 0 0 0 0 0 0 93.5114 84.1446 100.3239 C 0 0 0 0 0 0 96.0064 85.1729 99.5774 C 0 0 0 0 0 0 94.6599 83.3533 100.4468 C 0 0 0 0 0 0 97.0313 83.0934 100.1940 O 0 0 0 0 0 0 96.8809 81.7666 100.7056 C 0 0 0 0 0 0 87.3198 89.1430 100.7331 H 0 0 0 0 0 0 92.4744 91.7107 101.7085 H 0 0 0 0 0 0 92.7620 89.2925 101.2404 H 0 0 0 0 0 0 88.2239 91.2937 101.2511 H 0 0 0 0 0 0 89.7912 86.2325 99.4811 H 0 0 0 0 0 0 89.3418 85.9221 102.4135 H 0 0 0 0 0 0 90.6311 85.1166 101.4939 H 0 0 0 0 0 0 88.9280 84.8078 101.0929 H 0 0 0 0 0 0 91.9158 86.2349 98.8462 H 0 0 0 0 0 0 92.1457 93.4542 102.0354 H 0 0 0 0 0 0 90.5775 95.7760 101.4617 H 0 0 0 0 0 0 90.4255 95.4222 103.1961 H 0 0 0 0 0 0 94.9343 86.9710 99.0716 H 0 0 0 0 0 0 96.9687 85.5696 99.2895 H 0 0 0 0 0 0 94.5835 82.3464 100.8297 H 0 0 0 0 0 0 92.5490 83.7479 100.6119 H 0 0 0 0 0 0 91.7668 97.9025 101.9998 H 0 0 0 0 0 0 91.6148 97.5487 103.7341 H 0 0 0 0 0 0 94.0548 95.7107 103.9393 H 0 0 0 0 0 0 93.2080 94.1964 103.5561 H 0 0 0 0 0 0 92.4563 95.3843 104.6426 H 0 0 0 0 0 0 94.2679 96.2069 101.5066 H 0 0 0 0 0 0 93.4211 94.6927 101.1236 H 0 0 0 0 0 0 92.8214 96.2344 100.4755 H 0 0 0 0 0 0 97.8532 81.2796 100.7422 H 0 0 0 0 0 0 96.4590 81.8100 101.7076 H 0 0 0 0 0 0 96.2161 81.2007 100.0564 H 0 0 0 0 0 0 93.4379 99.0189 103.2839 H 0 0 0 0 0 0 93.9947 97.5877 103.8853 H 0 0 0 0 0 0 94.1757 97.9080 102.2185 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 6 2 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 33 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 60 1 0 0 0 16 61 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 25 1 0 0 0 23 41 1 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 26 29 2 0 0 0 26 30 1 0 0 0 26 31 1 0 0 0 27 29 1 0 0 0 27 45 1 0 0 0 28 30 2 0 0 0 28 48 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 31 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 16 62 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.366 -0.0431 0.45 -0.131 -0.212 0.411 -0.215 0.284 0.0117 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.664 -0.0718 -0.153 0.364 0.141 -0.0618 -0.0618 -0.0618 -0.0618 -0.343 0.0432 0.447 0.0618 0.0618 0.0618 0.122 0.0301 0.0301 0.0301 0.454 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.0529 0.0529 0.0529 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 N.am O.2 C.ar C.ar C.ar C.ar C.ar C.ar O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 8 4 2 2 2 2 2 2 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -12.0005 -10.0321 3.2201 -5.18846 > -42.3765 -6.65473 -30.2025 -5.51931 $$$$ 1SPH1-000-522 CONCORD 4.0.7 3D 1.00000 ... 48 50 0 0 1 0 1 92.3931 91.2003 102.6078 C 0 0 0 0 0 0 93.1032 90.0441 102.9522 C 0 0 0 0 0 0 92.8150 88.8303 102.3169 C 0 0 0 0 0 0 91.3948 91.1428 101.6282 C 0 0 0 0 0 0 91.1064 89.9291 100.9928 C 0 0 0 0 0 0 91.8167 88.7728 101.3372 C 0 0 0 0 0 0 91.5421 87.5366 100.7085 N 0 0 0 0 0 0 89.7696 88.7760 99.3642 C 0 0 0 0 0 0 90.0932 89.8952 100.0058 N 0 0 0 0 0 0 88.8823 88.7899 98.5126 O 0 0 0 0 0 0 92.6978 92.4834 103.2795 C 0 0 0 0 0 0 92.0738 93.4994 102.9769 O 0 0 0 0 0 0 90.4916 87.4884 99.6813 C 0 0 2 0 0 0 89.4630 86.4341 100.0801 C 0 0 0 0 0 0 95.3716 94.8756 106.5622 N 0 0 0 0 0 0 93.6463 92.5380 104.2102 N 0 0 0 0 0 0 93.9490 93.8124 104.8773 C 0 0 0 0 0 0 95.0689 93.6013 105.8950 C 0 0 0 0 0 0 92.2199 86.4412 101.0394 C 0 0 0 0 0 0 92.8291 85.7095 100.0824 O 0 0 0 0 0 0 92.2910 86.0976 102.2079 O 0 0 0 0 0 0 93.5160 84.5889 100.4692 C 0 0 0 0 0 0 92.8607 83.3535 100.5330 C 0 0 0 0 0 0 94.8732 84.6794 100.8003 C 0 0 0 0 0 0 93.5627 82.2083 100.9281 C 0 0 0 0 0 0 95.5751 83.5343 101.1955 C 0 0 0 0 0 0 94.9199 82.2989 101.2595 C 0 0 0 0 0 0 89.6001 90.7477 99.7813 H 0 0 0 0 0 0 93.8734 90.0884 103.7080 H 0 0 0 0 0 0 93.3629 87.9383 102.5825 H 0 0 0 0 0 0 90.8469 92.0348 101.3626 H 0 0 0 0 0 0 90.9181 87.0909 98.7629 H 0 0 0 0 0 0 88.9703 86.7383 101.0012 H 0 0 0 0 0 0 89.9627 85.4799 100.2340 H 0 0 0 0 0 0 88.7227 86.3323 99.2893 H 0 0 0 0 0 0 94.1586 91.7038 104.4586 H 0 0 0 0 0 0 94.2655 94.5435 104.1363 H 0 0 0 0 0 0 93.0590 94.1751 105.3873 H 0 0 0 0 0 0 95.4613 81.4155 101.5642 H 0 0 0 0 0 0 96.6221 83.6041 101.4511 H 0 0 0 0 0 0 95.3787 85.6325 100.7511 H 0 0 0 0 0 0 91.8137 83.2838 100.2774 H 0 0 0 0 0 0 93.0571 81.2553 100.9774 H 0 0 0 0 0 0 94.7524 92.8703 106.6360 H 0 0 0 0 0 0 95.9588 93.2387 105.3849 H 0 0 0 0 0 0 96.1119 94.7362 107.2349 H 0 0 0 0 0 0 95.6654 95.5543 105.8743 H 0 0 0 0 0 0 94.4882 95.2354 107.0686 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 6 2 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 28 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 18 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 25 1 0 0 0 23 42 1 0 0 0 24 26 2 0 0 0 24 41 1 0 0 0 25 27 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 39 1 0 0 0 15 48 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.359 -0.131 0.45 -0.131 -0.212 0.411 -0.215 0.276 0.0114 -0.331 -0.175 0.189 0.138 0.282 -0.41 -0.499 -0.0118 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.447 0.0618 0.0618 0.0618 0.121 0.03 0.03 0.03 0.439 0.108 0.108 0.0618 0.0618 0.0618 0.0618 0.0618 0.098 0.098 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.2 O.3 O.2 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 2 12 4 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -37.7377 -6.22588 -29.2691 -2.24266 > -42.3589 -6.29933 -30.353 -5.7066 $$$$ 1SPH1-000-385 CONCORD 4.0.7 3D 1.00000 ... 53 54 0 0 1 0 1 91.5384 91.3689 102.0814 C 0 0 0 0 0 0 92.2835 90.3640 102.7096 C 0 0 0 0 0 0 92.0816 89.0227 102.3631 C 0 0 0 0 0 0 90.5914 91.0326 101.1068 C 0 0 0 0 0 0 90.3894 89.6913 100.7604 C 0 0 0 0 0 0 91.1346 88.6863 101.3885 C 0 0 0 0 0 0 90.9472 87.3254 101.0543 N 0 0 0 0 0 0 89.1856 88.1225 99.3969 C 0 0 0 0 0 0 89.4268 89.3754 99.7726 N 0 0 0 0 0 0 88.3401 87.8910 98.5342 O 0 0 0 0 0 0 91.7519 92.7869 102.4477 C 0 0 0 0 0 0 91.0971 93.6699 101.8957 O 0 0 0 0 0 0 89.9499 86.9844 100.0295 C 0 0 2 0 0 0 88.9529 85.9944 100.6249 C 0 0 0 0 0 0 93.9422 94.6056 104.8156 C 0 0 0 0 0 0 95.2005 96.1568 106.2310 N 0 0 0 0 0 0 92.6516 93.1064 103.3736 N 0 0 0 0 0 0 92.8636 94.5147 103.7373 C 0 0 0 0 0 0 94.1627 96.0695 105.1937 C 0 0 0 0 0 0 93.4969 93.8235 106.0478 C 0 0 0 0 0 0 95.2450 94.0163 104.2826 C 0 0 0 0 0 0 91.6578 86.3747 101.6542 C 0 0 0 0 0 0 91.1845 85.7647 102.6117 O 0 0 0 0 0 0 93.0458 86.0442 101.1599 C 0 0 0 0 0 0 93.5181 87.1027 100.3224 O 0 0 0 0 0 0 94.8329 86.8444 99.8229 C 0 0 0 0 0 0 88.9066 90.1248 99.3392 H 0 0 0 0 0 0 93.0141 90.6235 103.4614 H 0 0 0 0 0 0 92.6565 88.2474 102.8477 H 0 0 0 0 0 0 90.0165 91.8079 100.6222 H 0 0 0 0 0 0 90.4374 86.4108 99.2440 H 0 0 0 0 0 0 88.5408 86.4038 101.5448 H 0 0 0 0 0 0 89.4586 85.0556 100.8403 H 0 0 0 0 0 0 88.1483 85.8181 99.9140 H 0 0 0 0 0 0 93.7152 85.9276 102.0096 H 0 0 0 0 0 0 93.0170 85.1171 100.5911 H 0 0 0 0 0 0 93.1891 92.3814 103.8267 H 0 0 0 0 0 0 93.1811 95.0725 102.8587 H 0 0 0 0 0 0 91.9347 94.9350 104.1173 H 0 0 0 0 0 0 95.1507 87.6727 99.1931 H 0 0 0 0 0 0 95.5232 86.7372 100.6569 H 0 0 0 0 0 0 94.8250 85.9268 99.2385 H 0 0 0 0 0 0 94.4802 96.6271 104.3152 H 0 0 0 0 0 0 93.2339 96.4896 105.5738 H 0 0 0 0 0 0 94.2650 93.8881 106.8156 H 0 0 0 0 0 0 93.3400 92.7811 105.7786 H 0 0 0 0 0 0 92.5680 94.2436 106.4278 H 0 0 0 0 0 0 96.0132 94.0808 105.0504 H 0 0 0 0 0 0 95.0882 92.9738 104.0133 H 0 0 0 0 0 0 95.5627 94.5738 103.4040 H 0 0 0 0 0 0 95.3462 97.1245 106.4810 H 0 0 0 0 0 0 94.9057 95.6391 107.0466 H 0 0 0 0 0 0 96.1225 95.7398 105.8537 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 6 2 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 27 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 16 53 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.45 -0.131 -0.212 0.411 -0.215 0.278 0.0115 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.41 -0.217 0.172 -0.369 0.0373 0.447 0.0618 0.0618 0.0618 0.122 0.03 0.03 0.03 0.0708 0.0708 0.439 0.103 0.103 0.0524 0.0524 0.0524 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.2 C.3 O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 4 1 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -33.0026 -4.14077 -22.2313 -6.63058 > -42.2867 -5.87538 -26.8579 -9.55342 $$$$ 1SPH1-000-052 CONCORD 4.0.7 3D 1.00000 ... 51 53 0 0 1 0 1 91.2673 91.6645 101.0430 C 0 0 0 0 0 0 92.2708 90.8213 101.5345 C 0 0 0 0 0 0 92.2153 89.4455 101.2812 C 0 0 0 0 0 0 90.2083 91.1320 100.2982 C 0 0 0 0 0 0 90.1527 89.7564 100.0448 C 0 0 0 0 0 0 91.1562 88.9131 100.5363 C 0 0 0 0 0 0 91.1201 87.5210 100.2925 N 0 0 0 0 0 0 88.9595 87.9450 99.0131 C 0 0 0 0 0 0 89.0728 89.2411 99.2897 N 0 0 0 0 0 0 88.0047 87.5381 98.3532 O 0 0 0 0 0 0 91.3260 93.1188 101.3109 C 0 0 0 0 0 0 90.4442 93.8598 100.8791 O 0 0 0 0 0 0 89.3121 85.8869 100.3318 C 0 0 0 0 0 0 87.8429 85.8008 99.9283 C 0 0 0 0 0 0 90.0033 86.9733 99.5092 C 0 0 2 0 0 0 93.6945 96.8295 103.3772 N 0 0 0 0 0 0 92.3322 93.6246 102.0185 N 0 0 0 0 0 0 92.3905 95.0691 102.2845 C 0 0 0 0 0 0 93.6360 95.3850 103.1111 C 0 0 0 0 0 0 92.0763 86.7243 100.7618 C 0 0 0 0 0 0 92.7318 85.8917 99.9256 O 0 0 0 0 0 0 92.3607 86.7461 101.9479 O 0 0 0 0 0 0 93.7092 85.0890 100.4525 C 0 0 0 0 0 0 93.3844 83.8158 100.9351 C 0 0 0 0 0 0 95.0325 85.5423 100.5082 C 0 0 0 0 0 0 94.3831 82.9955 101.4738 C 0 0 0 0 0 0 96.0313 84.7221 101.0469 C 0 0 0 0 0 0 95.7065 83.4488 101.5296 C 0 0 0 0 0 0 88.3656 89.8773 98.9501 H 0 0 0 0 0 0 93.0878 91.2319 102.1090 H 0 0 0 0 0 0 92.9895 88.7949 101.6603 H 0 0 0 0 0 0 89.4340 91.7826 99.9191 H 0 0 0 0 0 0 90.4066 86.4281 98.6585 H 0 0 0 0 0 0 89.7955 84.9298 100.1475 H 0 0 0 0 0 0 89.3840 86.1319 101.3894 H 0 0 0 0 0 0 93.0562 93.0163 102.3731 H 0 0 0 0 0 0 87.3507 85.0272 100.5141 H 0 0 0 0 0 0 87.3595 86.7580 100.1127 H 0 0 0 0 0 0 87.7709 85.5559 98.8708 H 0 0 0 0 0 0 92.4342 95.6102 101.3415 H 0 0 0 0 0 0 91.5028 95.3726 102.8357 H 0 0 0 0 0 0 96.4769 82.8161 101.9450 H 0 0 0 0 0 0 97.0521 85.0719 101.0899 H 0 0 0 0 0 0 95.2830 86.5247 100.1360 H 0 0 0 0 0 0 92.3635 83.4662 100.8921 H 0 0 0 0 0 0 94.1325 82.0133 101.8461 H 0 0 0 0 0 0 93.5923 94.8441 104.0541 H 0 0 0 0 0 0 94.5236 95.0817 102.5599 H 0 0 0 0 0 0 94.5178 97.0384 103.9236 H 0 0 0 0 0 0 93.7350 97.3318 102.5019 H 0 0 0 0 0 0 92.8134 97.1306 103.9245 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 6 2 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 15 1 0 0 0 9 29 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 33 1 0 0 0 16 19 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 26 1 0 0 0 24 45 1 0 0 0 25 27 2 0 0 0 25 44 1 0 0 0 26 28 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 42 1 0 0 0 16 51 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.359 -0.131 0.45 -0.131 -0.212 0.411 -0.215 0.0205 -0.0586 0.278 -0.331 -0.175 0.189 0.138 0.282 -0.41 -0.499 -0.0118 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.447 0.0618 0.0618 0.0618 0.122 0.0334 0.0334 0.439 0.0232 0.0232 0.0232 0.108 0.108 0.0618 0.0618 0.0618 0.0618 0.0618 0.098 0.098 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.2 O.3 O.2 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 2 12 4 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -42.2656 -5.51297 -29.0585 -7.6942 > -42.2656 -5.51297 -29.0585 -7.6942 $$$$ 1SPH1-000-513 CONCORD 4.0.7 3D 1.00000 ... 54 56 0 0 1 0 1 90.3499 91.4834 101.5691 C 0 0 0 0 0 0 91.5975 90.8568 101.6726 C 0 0 0 0 0 0 91.7080 89.4775 101.4598 C 0 0 0 0 0 0 89.2128 90.7306 101.2528 C 0 0 0 0 0 0 89.3232 89.3513 101.0400 C 0 0 0 0 0 0 90.5708 88.7248 101.1435 C 0 0 0 0 0 0 90.7054 87.3333 100.9327 N 0 0 0 0 0 0 88.1948 87.2990 100.5072 C 0 0 0 0 0 0 88.1600 88.6111 100.7215 N 0 0 0 0 0 0 87.1603 86.6929 100.2327 O 0 0 0 0 0 0 90.2332 92.9414 101.7941 C 0 0 0 0 0 0 89.1369 93.4920 101.7031 O 0 0 0 0 0 0 89.5043 86.5532 100.6011 C 0 0 2 0 0 0 89.3551 85.4238 101.6194 C 0 0 0 0 0 0 88.5816 84.2694 100.9889 C 0 0 0 0 0 0 88.5973 85.9369 102.8406 C 0 0 0 0 0 0 92.4583 97.1299 102.8682 N 0 0 0 0 0 0 91.3136 93.6566 102.0945 N 0 0 0 0 0 0 91.1976 95.1048 102.3180 C 0 0 0 0 0 0 92.5742 95.6816 102.6448 C 0 0 0 0 0 0 91.8931 86.7431 101.0323 C 0 0 0 0 0 0 92.2924 85.8662 100.0868 O 0 0 0 0 0 0 92.6216 86.9943 101.9780 O 0 0 0 0 0 0 93.5235 85.2823 100.2299 C 0 0 0 0 0 0 93.6493 84.0773 100.9315 C 0 0 0 0 0 0 94.6555 85.8905 99.6747 C 0 0 0 0 0 0 94.9073 83.4805 101.0778 C 0 0 0 0 0 0 95.9136 85.2938 99.8210 C 0 0 0 0 0 0 96.0394 84.0888 100.5226 C 0 0 0 0 0 0 87.2757 89.0944 100.6547 H 0 0 0 0 0 0 92.4748 91.4375 101.9165 H 0 0 0 0 0 0 92.6704 88.9941 101.5396 H 0 0 0 0 0 0 88.2503 91.2140 101.1729 H 0 0 0 0 0 0 89.6759 86.0277 99.6641 H 0 0 0 0 0 0 90.3405 85.0770 101.9234 H 0 0 0 0 0 0 92.2136 93.2046 102.1692 H 0 0 0 0 0 0 88.4754 83.4652 101.7140 H 0 0 0 0 0 0 89.1218 83.9036 100.1182 H 0 0 0 0 0 0 87.5962 84.6162 100.6848 H 0 0 0 0 0 0 89.2296 86.6260 103.3966 H 0 0 0 0 0 0 87.6953 86.4524 102.5176 H 0 0 0 0 0 0 88.3270 85.0979 103.4783 H 0 0 0 0 0 0 90.8090 95.5804 101.4199 H 0 0 0 0 0 0 90.5201 95.2905 103.1487 H 0 0 0 0 0 0 97.0099 83.6284 100.6356 H 0 0 0 0 0 0 96.7869 85.7629 99.3928 H 0 0 0 0 0 0 94.5584 86.8201 99.1336 H 0 0 0 0 0 0 92.7759 83.6081 101.3598 H 0 0 0 0 0 0 95.0043 82.5510 101.6190 H 0 0 0 0 0 0 92.9628 95.2061 103.5429 H 0 0 0 0 0 0 93.2517 95.4959 101.8140 H 0 0 0 0 0 0 93.3682 97.5112 103.0843 H 0 0 0 0 0 0 92.0977 97.5713 102.0346 H 0 0 0 0 0 0 91.7858 97.3141 103.6930 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 6 2 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 30 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 20 1 0 0 0 17 52 1 0 0 0 17 53 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 27 1 0 0 0 25 48 1 0 0 0 26 28 2 0 0 0 26 47 1 0 0 0 27 29 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 45 1 0 0 0 17 54 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.359 -0.131 0.45 -0.131 -0.212 0.411 -0.215 0.281 0.0293 -0.0559 -0.0559 -0.331 -0.175 0.189 0.138 0.282 -0.41 -0.499 -0.0118 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.447 0.0618 0.0618 0.0618 0.122 0.0367 0.439 0.0235 0.0235 0.0235 0.0235 0.0235 0.0235 0.108 0.108 0.0618 0.0618 0.0618 0.0618 0.0618 0.098 0.098 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.2 O.3 O.2 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 1 8 8 1 1 2 12 4 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -28.621 -6.26943 -17.8214 -4.53013 > -42.2272 -5.64661 -26.4913 -10.0892 $$$$ 1SPH1-000-244 CONCORD 4.0.7 3D 1.00000 ... 54 56 0 0 0 0 1 90.5902 91.6336 101.1368 C 0 0 0 0 0 0 91.7105 90.9039 101.5518 C 0 0 0 0 0 0 91.7305 89.5113 101.4100 C 0 0 0 0 0 0 89.4900 90.9709 100.5802 C 0 0 0 0 0 0 89.5099 89.5783 100.4384 C 0 0 0 0 0 0 90.6303 88.8484 100.8534 C 0 0 0 0 0 0 90.6720 87.4416 100.7195 N 0 0 0 0 0 0 88.3401 87.6109 99.7100 C 0 0 0 0 0 0 88.3864 88.9301 99.8731 N 0 0 0 0 0 0 87.3440 87.0869 99.2142 O 0 0 0 0 0 0 90.5691 93.1059 101.2868 C 0 0 0 0 0 0 89.5847 93.7471 100.9222 O 0 0 0 0 0 0 89.5108 86.7565 100.1337 C 0 0 0 0 0 0 92.9053 95.6647 102.5933 C 0 0 0 0 0 0 94.1456 97.6338 103.3530 N 0 0 0 0 0 0 91.6144 93.7355 101.8156 N 0 0 0 0 0 0 91.5934 95.1977 101.9645 C 0 0 0 0 0 0 92.8835 97.1846 102.7480 C 0 0 0 0 0 0 93.0712 95.0161 103.9645 C 0 0 0 0 0 0 94.0714 95.2615 101.6955 C 0 0 0 0 0 0 91.7388 86.7531 101.1154 C 0 0 0 0 0 0 92.3401 85.8929 100.2664 O 0 0 0 0 0 0 92.1741 86.8992 102.2458 O 0 0 0 0 0 0 93.4361 85.2051 100.7169 C 0 0 0 0 0 0 93.2747 83.9617 101.3398 C 0 0 0 0 0 0 94.7171 85.7455 100.5540 C 0 0 0 0 0 0 94.3947 83.2588 101.8001 C 0 0 0 0 0 0 95.8371 85.0426 101.0143 C 0 0 0 0 0 0 95.6758 83.7993 101.6373 C 0 0 0 0 0 0 89.8493 86.1880 99.2701 H 0 0 0 0 0 0 89.1539 86.0173 100.8477 H 0 0 0 0 0 0 87.5945 89.4867 99.5842 H 0 0 0 0 0 0 92.5593 91.4152 101.9812 H 0 0 0 0 0 0 92.5947 88.9483 101.7301 H 0 0 0 0 0 0 88.6257 91.5338 100.2601 H 0 0 0 0 0 0 92.4226 93.2091 102.1150 H 0 0 0 0 0 0 91.4750 95.6603 100.9868 H 0 0 0 0 0 0 90.7619 95.4854 102.6045 H 0 0 0 0 0 0 96.5397 83.2570 101.9923 H 0 0 0 0 0 0 96.8254 85.4595 100.8888 H 0 0 0 0 0 0 94.8416 86.7047 100.0734 H 0 0 0 0 0 0 92.2864 83.5449 101.4654 H 0 0 0 0 0 0 94.2702 82.2997 102.2806 H 0 0 0 0 0 0 92.7652 97.6471 101.7704 H 0 0 0 0 0 0 92.0521 97.4722 103.3882 H 0 0 0 0 0 0 94.0054 95.3486 104.4123 H 0 0 0 0 0 0 93.0868 93.9339 103.8544 H 0 0 0 0 0 0 92.2398 95.3036 104.6047 H 0 0 0 0 0 0 95.0056 95.5940 102.1433 H 0 0 0 0 0 0 94.0870 94.1793 101.5854 H 0 0 0 0 0 0 93.9531 95.7239 100.7177 H 0 0 0 0 0 0 94.1312 98.6385 103.4553 H 0 0 0 0 0 0 94.2555 97.2046 104.2606 H 0 0 0 0 0 0 94.9710 97.3485 102.7175 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 6 2 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 27 1 0 0 0 25 42 1 0 0 0 26 28 2 0 0 0 26 41 1 0 0 0 27 29 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 40 1 0 0 0 29 39 1 0 0 0 15 54 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.358 -0.133 0.447 -0.132 -0.212 0.411 -0.215 0.269 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.282 -0.41 -0.499 -0.0118 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.3 O.2 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 2 12 4 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 81.3742 60.6563 28.5409 -7.82311 > -42.2075 -3.69251 -30.3831 -8.13189 $$$$ 1SPH1-000-285 CONCORD 4.0.7 3D 1.00000 ... 57 59 0 0 1 0 1 90.5669 91.6317 101.1577 C 0 0 0 0 0 0 91.6859 90.9012 101.5745 C 0 0 0 0 0 0 91.7051 89.5085 101.4334 C 0 0 0 0 0 0 89.4669 90.9695 100.5997 C 0 0 0 0 0 0 89.4859 89.5768 100.4586 C 0 0 0 0 0 0 90.6051 88.8463 100.8754 C 0 0 0 0 0 0 90.6459 87.4393 100.7424 N 0 0 0 0 0 0 88.3156 87.6101 99.7294 C 0 0 0 0 0 0 88.3627 88.9293 99.8920 N 0 0 0 0 0 0 87.3197 87.0866 99.2325 O 0 0 0 0 0 0 90.5467 93.1039 101.3069 C 0 0 0 0 0 0 89.5634 93.7458 100.9408 O 0 0 0 0 0 0 89.4850 86.7549 100.1551 C 0 0 2 0 0 0 88.9887 85.6987 101.1383 C 0 0 0 0 0 0 92.8831 95.6614 102.6156 C 0 0 0 0 0 0 94.1240 97.6299 103.3762 N 0 0 0 0 0 0 91.5918 93.7329 101.8370 N 0 0 0 0 0 0 91.5718 95.1953 101.9852 C 0 0 0 0 0 0 92.8624 97.1815 102.7697 C 0 0 0 0 0 0 93.0467 95.0134 103.9874 C 0 0 0 0 0 0 94.0503 95.2570 101.7196 C 0 0 0 0 0 0 91.7117 86.7502 101.1399 C 0 0 0 0 0 0 92.3195 85.8966 100.2888 O 0 0 0 0 0 0 92.1399 86.8895 102.2738 O 0 0 0 0 0 0 93.4141 85.2079 100.7412 C 0 0 0 0 0 0 93.2513 83.9601 101.3550 C 0 0 0 0 0 0 94.6951 85.7516 100.5896 C 0 0 0 0 0 0 94.3698 83.2562 101.8173 C 0 0 0 0 0 0 95.8136 85.0477 101.0519 C 0 0 0 0 0 0 95.6509 83.8000 101.6657 C 0 0 0 0 0 0 87.5717 89.4864 99.6018 H 0 0 0 0 0 0 92.5346 91.4120 102.0049 H 0 0 0 0 0 0 92.5684 88.9449 101.7549 H 0 0 0 0 0 0 88.6035 91.5330 100.2782 H 0 0 0 0 0 0 89.8191 86.1689 99.3016 H 0 0 0 0 0 0 88.6267 86.1854 102.0413 H 0 0 0 0 0 0 89.8058 85.0262 101.3913 H 0 0 0 0 0 0 88.1798 85.1311 100.6830 H 0 0 0 0 0 0 92.3991 93.2060 102.1377 H 0 0 0 0 0 0 91.4551 95.6575 101.0072 H 0 0 0 0 0 0 90.7396 95.4838 102.6240 H 0 0 0 0 0 0 96.5137 83.2570 102.0223 H 0 0 0 0 0 0 96.8018 85.4672 100.9349 H 0 0 0 0 0 0 94.8206 86.7141 100.1161 H 0 0 0 0 0 0 92.2630 83.5407 101.4720 H 0 0 0 0 0 0 94.2442 82.2938 102.2908 H 0 0 0 0 0 0 92.7458 97.6437 101.7917 H 0 0 0 0 0 0 92.0303 97.4699 103.4086 H 0 0 0 0 0 0 93.9805 95.3454 104.4363 H 0 0 0 0 0 0 93.0615 93.9311 103.8777 H 0 0 0 0 0 0 92.2145 95.3017 104.6263 H 0 0 0 0 0 0 94.9841 95.5888 102.1686 H 0 0 0 0 0 0 94.0651 94.1746 101.6100 H 0 0 0 0 0 0 93.9337 95.7191 100.7415 H 0 0 0 0 0 0 94.1103 98.6346 103.4781 H 0 0 0 0 0 0 94.2323 97.2009 104.2840 H 0 0 0 0 0 0 94.9500 97.3437 102.7419 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 6 2 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 31 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 55 1 0 0 0 16 56 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 26 28 1 0 0 0 26 45 1 0 0 0 27 29 2 0 0 0 27 44 1 0 0 0 28 30 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 43 1 0 0 0 30 42 1 0 0 0 16 57 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.359 -0.131 0.45 -0.131 -0.212 0.411 -0.215 0.276 0.0114 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.282 -0.41 -0.499 -0.0118 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.447 0.0618 0.0618 0.0618 0.121 0.03 0.03 0.03 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.3 O.2 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 12 4 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 80.5535 60.4319 27.9758 -7.85433 > -42.1759 -4.68326 -30.0779 -7.41471 $$$$ 1SPH1-000-052 CONCORD 4.0.7 3D 1.00000 ... 51 53 0 0 1 0 1 92.0210 91.4446 101.8809 C 0 0 0 0 0 0 92.7551 90.4459 102.5316 C 0 0 0 0 0 0 92.6074 89.1071 102.1494 C 0 0 0 0 0 0 91.1394 91.1046 100.8480 C 0 0 0 0 0 0 90.9917 89.7661 100.4657 C 0 0 0 0 0 0 91.7257 88.7673 101.1165 C 0 0 0 0 0 0 91.5922 87.4092 100.7468 N 0 0 0 0 0 0 89.9072 88.1959 99.0071 C 0 0 0 0 0 0 90.0947 89.4465 99.4192 N 0 0 0 0 0 0 89.1177 87.9611 98.0937 O 0 0 0 0 0 0 92.1772 92.8597 102.2850 C 0 0 0 0 0 0 91.5322 93.7373 101.7133 O 0 0 0 0 0 0 89.6588 86.0372 100.1809 C 0 0 0 0 0 0 88.3471 86.1752 99.4136 C 0 0 0 0 0 0 90.6635 87.0643 99.6609 C 0 0 2 0 0 0 94.3386 96.0894 105.2083 N 0 0 0 0 0 0 93.0149 93.1826 103.2663 N 0 0 0 0 0 0 93.1698 94.5881 103.6676 C 0 0 0 0 0 0 94.1834 94.6838 104.8069 C 0 0 0 0 0 0 92.2922 86.4643 101.3684 C 0 0 0 0 0 0 93.0419 85.5991 100.6531 O 0 0 0 0 0 0 92.2565 86.3795 102.5849 O 0 0 0 0 0 0 93.7463 84.6421 101.3350 C 0 0 0 0 0 0 93.1598 83.3995 101.6032 C 0 0 0 0 0 0 95.0525 84.9069 101.7637 C 0 0 0 0 0 0 93.8796 82.4215 102.3002 C 0 0 0 0 0 0 95.7722 83.9289 102.4607 C 0 0 0 0 0 0 95.1858 82.6864 102.7289 C 0 0 0 0 0 0 89.5805 90.1914 98.9709 H 0 0 0 0 0 0 93.4353 90.7080 103.3284 H 0 0 0 0 0 0 93.1737 88.3366 102.6514 H 0 0 0 0 0 0 90.5730 91.8752 100.3460 H 0 0 0 0 0 0 91.2089 86.5186 98.8939 H 0 0 0 0 0 0 90.0583 85.0352 100.0390 H 0 0 0 0 0 0 89.4793 86.2095 101.2400 H 0 0 0 0 0 0 93.5444 92.4620 103.7358 H 0 0 0 0 0 0 87.6316 85.4438 99.7839 H 0 0 0 0 0 0 87.9475 87.1773 99.5556 H 0 0 0 0 0 0 88.5265 86.0030 98.3545 H 0 0 0 0 0 0 93.5220 95.1710 102.8190 H 0 0 0 0 0 0 92.2106 94.9779 104.0020 H 0 0 0 0 0 0 95.7410 81.9319 103.2665 H 0 0 0 0 0 0 96.7798 84.1333 102.7914 H 0 0 0 0 0 0 95.5047 85.8655 101.5569 H 0 0 0 0 0 0 92.1523 83.1954 101.2725 H 0 0 0 0 0 0 93.4272 81.4630 102.5070 H 0 0 0 0 0 0 93.8313 94.1011 105.6555 H 0 0 0 0 0 0 95.1427 94.2942 104.4725 H 0 0 0 0 0 0 95.0086 96.1526 105.9614 H 0 0 0 0 0 0 94.6654 96.6304 104.4206 H 0 0 0 0 0 0 93.3865 96.4760 105.5404 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 6 2 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 15 1 0 0 0 9 29 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 33 1 0 0 0 16 19 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 26 1 0 0 0 24 45 1 0 0 0 25 27 2 0 0 0 25 44 1 0 0 0 26 28 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 42 1 0 0 0 16 51 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.359 -0.131 0.45 -0.131 -0.212 0.411 -0.215 0.0205 -0.0586 0.278 -0.331 -0.175 0.189 0.138 0.282 -0.41 -0.499 -0.0118 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.447 0.0618 0.0618 0.0618 0.122 0.0334 0.0334 0.439 0.0232 0.0232 0.0232 0.108 0.108 0.0618 0.0618 0.0618 0.0618 0.0618 0.098 0.098 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.2 O.3 O.2 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 2 12 4 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -35.5545 -5.55945 -23.4939 -6.50115 > -42.1678 -4.59794 -27.4173 -10.1526 $$$$ 1SPH1-000-287 CONCORD 4.0.7 3D 1.00000 ... 50 51 0 0 1 0 1 90.3413 91.6101 101.6278 C 0 0 0 0 0 0 91.5749 90.9676 101.7869 C 0 0 0 0 0 0 91.6751 89.5855 101.5879 C 0 0 0 0 0 0 89.2080 90.8705 101.2697 C 0 0 0 0 0 0 89.3081 89.4885 101.0707 C 0 0 0 0 0 0 90.5417 88.8460 101.2298 C 0 0 0 0 0 0 90.6658 87.4512 101.0338 N 0 0 0 0 0 0 88.1747 87.4477 100.5051 C 0 0 0 0 0 0 88.1491 88.7617 100.7091 N 0 0 0 0 0 0 87.1442 86.8536 100.1920 O 0 0 0 0 0 0 90.2355 93.0713 101.8382 C 0 0 0 0 0 0 89.1516 93.6357 101.6984 O 0 0 0 0 0 0 89.4690 86.6851 100.6579 C 0 0 2 0 0 0 89.2626 85.5665 101.6752 C 0 0 0 0 0 0 92.5767 95.7857 102.7671 C 0 0 0 0 0 0 93.7851 97.8335 103.3497 N 0 0 0 0 0 0 91.3123 93.7738 102.1785 N 0 0 0 0 0 0 91.2070 95.2251 102.3875 C 0 0 0 0 0 0 92.4674 97.2942 102.9844 C 0 0 0 0 0 0 93.0600 95.1204 104.0526 C 0 0 0 0 0 0 93.5705 95.5043 101.6440 C 0 0 0 0 0 0 91.8402 86.8459 101.1862 C 0 0 0 0 0 0 92.4622 86.9941 102.1958 O 0 0 0 0 0 0 92.3296 86.0641 100.2005 O 0 0 0 0 0 0 93.5960 85.4339 100.4096 C 0 0 0 0 0 0 87.2749 89.2563 100.6026 H 0 0 0 0 0 0 92.4492 91.5382 102.0632 H 0 0 0 0 0 0 92.6268 89.0899 101.7106 H 0 0 0 0 0 0 88.2564 91.3662 101.1469 H 0 0 0 0 0 0 89.6718 86.1507 99.7323 H 0 0 0 0 0 0 89.0500 85.9984 102.6509 H 0 0 0 0 0 0 90.1639 84.9602 101.7355 H 0 0 0 0 0 0 88.4265 84.9434 101.3644 H 0 0 0 0 0 0 92.2021 93.3103 102.2932 H 0 0 0 0 0 0 90.8624 95.6995 101.4710 H 0 0 0 0 0 0 90.4983 95.4258 103.1883 H 0 0 0 0 0 0 93.8553 84.8416 99.5346 H 0 0 0 0 0 0 94.3572 86.1942 100.5715 H 0 0 0 0 0 0 93.5393 84.7863 101.2821 H 0 0 0 0 0 0 92.1229 97.7685 102.0679 H 0 0 0 0 0 0 91.7588 97.4949 103.7851 H 0 0 0 0 0 0 94.0354 95.5196 104.3229 H 0 0 0 0 0 0 93.1379 94.0463 103.8979 H 0 0 0 0 0 0 92.3514 95.3210 104.8534 H 0 0 0 0 0 0 94.5459 95.9035 101.9144 H 0 0 0 0 0 0 93.6485 94.4301 101.4893 H 0 0 0 0 0 0 93.2260 95.9786 100.7274 H 0 0 0 0 0 0 93.7129 98.8306 103.4933 H 0 0 0 0 0 0 94.1051 97.3931 104.2004 H 0 0 0 0 0 0 94.4885 97.6344 102.5547 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 6 2 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 26 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 16 50 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.359 -0.131 0.45 -0.131 -0.212 0.411 -0.215 0.276 0.0114 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.278 -0.499 -0.443 -0.0474 0.447 0.0618 0.0618 0.0618 0.121 0.03 0.03 0.03 0.439 0.103 0.103 0.0244 0.0244 0.0244 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.2 O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 4 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 68.5616 -3.0821 77.2658 -5.62205 > -42.0319 -5.64489 -27.0483 -9.33867 $$$$ 1SPH1-000-876 CONCORD 4.0.7 3D 1.00000 ... 65 68 0 0 1 0 1 94.5500 87.2465 101.1081 C 0 0 0 0 0 0 93.1386 87.6144 101.2910 N 0 0 0 0 0 0 92.2892 86.4147 101.3007 C 0 0 2 0 0 0 93.1869 85.3250 100.8914 N 0 0 0 0 0 0 94.4749 85.8645 100.4327 C 0 0 0 0 0 0 91.1153 86.5539 100.3612 C 0 0 0 0 0 0 91.3069 86.7668 99.1650 O 0 0 0 0 0 0 86.2871 86.5534 99.7814 N 0 0 0 0 0 0 89.8743 86.4465 100.8270 N 0 0 0 0 0 0 88.7314 86.5821 99.9125 C 0 0 0 0 0 0 87.4298 86.4180 100.6959 C 0 0 0 0 0 0 94.8758 82.3509 101.3397 C 0 0 0 0 0 0 93.8645 83.0208 100.4920 C 0 0 0 0 0 0 95.5510 81.5248 100.5624 N 0 0 0 0 0 0 95.0902 82.5668 102.7882 C 0 0 0 0 0 0 95.0506 81.6067 99.2575 O 0 0 0 0 0 0 94.0137 82.5370 99.2513 C 0 0 0 0 0 0 92.8770 84.0321 100.9306 C 0 0 0 0 0 0 94.3983 81.7864 103.7220 C 0 0 0 0 0 0 91.7698 83.6770 101.3317 O 0 0 0 0 0 0 93.2865 80.5626 103.1800 Cl 0 0 0 0 0 0 95.9847 83.5514 103.2242 C 0 0 0 0 0 0 93.1939 82.9339 98.0471 C 0 0 0 0 0 0 94.6011 81.9906 105.0921 C 0 0 0 0 0 0 96.1874 83.7555 104.5944 C 0 0 0 0 0 0 95.4956 82.9751 105.5283 C 0 0 0 0 0 0 92.6922 88.8596 101.4288 C 0 0 0 0 0 0 93.5466 89.8786 101.4059 N 0 0 0 0 0 0 91.4697 89.0721 101.5798 O 0 0 0 0 0 0 93.0716 91.2034 101.5525 C 0 0 0 0 0 0 92.1318 93.8250 101.8425 C 0 0 0 0 0 0 92.7030 91.9438 100.4229 C 0 0 0 0 0 0 92.9703 91.7738 102.8270 C 0 0 0 0 0 0 92.2332 93.2547 100.5679 C 0 0 0 0 0 0 92.5005 93.0846 102.9720 C 0 0 0 0 0 0 91.6720 95.1077 101.9844 O 0 0 0 0 0 0 91.5859 95.6478 103.3056 C 0 0 0 0 0 0 95.0724 87.1938 102.0610 H 0 0 0 0 0 0 95.0689 87.9670 100.4795 H 0 0 0 0 0 0 94.5036 85.9519 99.3487 H 0 0 0 0 0 0 95.3022 85.2284 100.7402 H 0 0 0 0 0 0 91.8589 86.2341 102.2834 H 0 0 0 0 0 0 94.5344 89.7068 101.2839 H 0 0 0 0 0 0 89.7170 86.2718 101.8093 H 0 0 0 0 0 0 92.7812 91.5039 99.4397 H 0 0 0 0 0 0 91.9489 93.8259 99.6966 H 0 0 0 0 0 0 92.4223 93.5245 103.9552 H 0 0 0 0 0 0 93.2547 91.2026 103.6983 H 0 0 0 0 0 0 88.7535 87.5656 99.4479 H 0 0 0 0 0 0 88.7903 85.8158 99.1425 H 0 0 0 0 0 0 95.6520 83.1326 106.5853 H 0 0 0 0 0 0 96.8776 84.5153 104.9308 H 0 0 0 0 0 0 96.5184 84.1535 102.5039 H 0 0 0 0 0 0 94.0674 81.3884 105.8127 H 0 0 0 0 0 0 93.6682 83.7759 97.5472 H 0 0 0 0 0 0 92.1937 83.2184 98.3667 H 0 0 0 0 0 0 93.1295 82.0933 97.3592 H 0 0 0 0 0 0 87.4078 85.4344 101.1605 H 0 0 0 0 0 0 87.3709 87.1843 101.4659 H 0 0 0 0 0 0 91.2069 96.6665 103.2571 H 0 0 0 0 0 0 90.9115 95.0380 103.9033 H 0 0 0 0 0 0 92.5737 95.6496 103.7619 H 0 0 0 0 0 0 85.4266 86.4450 100.2991 H 0 0 0 0 0 0 86.3075 87.4666 99.3500 H 0 0 0 0 0 0 86.3456 85.7926 99.0171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 8 11 1 0 0 0 8 63 1 0 0 0 8 64 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 49 1 0 0 0 10 50 1 0 0 0 11 58 1 0 0 0 11 59 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 13 17 2 0 0 0 13 18 1 0 0 0 14 16 1 0 0 0 15 19 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 18 20 2 0 0 0 19 21 1 0 0 0 19 24 1 0 0 0 22 25 2 0 0 0 22 53 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 24 26 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 2 0 0 0 28 30 1 0 0 0 28 43 1 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 31 34 2 0 0 0 31 35 1 0 0 0 31 36 1 0 0 0 32 34 1 0 0 0 32 45 1 0 0 0 33 35 2 0 0 0 33 48 1 0 0 0 34 46 1 0 0 0 35 47 1 0 0 0 36 37 1 0 0 0 37 60 1 0 0 0 37 61 1 0 0 0 37 62 1 0 0 0 8 65 1 0 0 0 M END > 0.213 -0.0296 0.471 -0.0898 0.207 0.516 -0.204 -0.331 -0.167 0.189 0.138 0 0.124 0 0 0 -0.0441 0.418 0.0804 -0.214 -0.0804 -0.0618 -0.0392 -0.0618 -0.0618 -0.0618 0.663 -0.0721 -0.153 0.364 0.141 -0.0618 -0.0618 -0.0618 -0.0618 -0.343 0.0432 0.109 0.109 0.109 0.109 0.209 0.454 0.439 0.0618 0.0618 0.0618 0.0618 0.108 0.108 0.0618 0.0618 0.0618 0.0618 0.0278 0.0278 0.0278 0.098 0.098 0.0529 0.0529 0.0529 0.336 0.336 0.336 > C.3 N.am C.3 N.am C.3 C.2 O.2 N.3 N.am C.3 C.3 C.ar C.ar N.ar C.ar O.3 C.ar C.2 C.ar O.2 Cl C.ar C.3 C.ar C.ar C.ar C.2 N.am O.2 C.ar C.ar C.ar C.ar C.ar C.ar O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 1 8 1 8 1 2 4 8 8 1 1 2 2 0 2 12 2 2 2 4 0 2 1 2 2 2 2 8 4 2 2 2 2 2 2 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 554.396 1.39015 -21.1798 574.186 > -41.942 -7.79774 -30.2175 -3.92677 $$$$ 1SPH1-000-186 CONCORD 4.0.7 3D 1.00000 ... 68 70 0 0 1 0 1 90.3193 91.5792 101.6545 C 0 0 0 0 0 0 91.5717 90.9592 101.7369 C 0 0 0 0 0 0 91.6863 89.5810 101.5187 C 0 0 0 0 0 0 89.1815 90.8211 101.3540 C 0 0 0 0 0 0 89.2959 89.4430 101.1359 C 0 0 0 0 0 0 90.5484 88.8229 101.2183 C 0 0 0 0 0 0 90.6872 87.4327 101.0016 N 0 0 0 0 0 0 88.1705 87.3858 100.6154 C 0 0 0 0 0 0 88.1320 88.6973 100.8336 N 0 0 0 0 0 0 87.1351 86.7750 100.3554 O 0 0 0 0 0 0 90.1983 93.0360 101.8851 C 0 0 0 0 0 0 89.0978 93.5808 101.8128 O 0 0 0 0 0 0 89.4854 86.6470 100.6868 C 0 0 2 0 0 0 89.3581 85.5142 101.7043 C 0 0 0 0 0 0 88.5941 84.3513 101.0778 C 0 0 0 0 0 0 88.6037 86.0159 102.9323 C 0 0 0 0 0 0 92.5375 95.7866 102.7065 C 0 0 0 0 0 0 93.7386 97.8521 103.2397 N 0 0 0 0 0 0 91.2794 93.7562 102.1706 N 0 0 0 0 0 0 91.1590 95.2032 102.3997 C 0 0 0 0 0 0 92.4125 97.2908 102.9446 C 0 0 0 0 0 0 93.1056 95.1195 103.9556 C 0 0 0 0 0 0 93.4708 95.5344 101.5260 C 0 0 0 0 0 0 91.8795 86.8488 101.0811 C 0 0 0 0 0 0 92.2502 85.9657 100.1584 N 0 0 0 0 0 0 92.6516 87.1300 102.0230 O 0 0 0 0 0 0 93.4641 85.2541 100.3074 C 0 0 0 0 0 0 95.8662 83.8459 100.6023 C 0 0 0 0 0 0 94.6510 85.7764 99.7799 C 0 0 0 0 0 0 93.4782 84.0277 100.9824 C 0 0 0 0 0 0 95.8521 85.0723 99.9273 C 0 0 0 0 0 0 94.6793 83.3236 101.1299 C 0 0 0 0 0 0 97.0416 83.1569 100.7466 O 0 0 0 0 0 0 97.0068 81.9087 101.4436 C 0 0 0 0 0 0 87.2441 89.1759 100.7819 H 0 0 0 0 0 0 92.4497 91.5440 101.9687 H 0 0 0 0 0 0 92.6525 89.1027 101.5823 H 0 0 0 0 0 0 88.2152 91.2994 101.2905 H 0 0 0 0 0 0 89.6452 86.1249 99.7458 H 0 0 0 0 0 0 90.3501 85.1791 102.0000 H 0 0 0 0 0 0 91.6652 85.8029 99.3513 H 0 0 0 0 0 0 92.1828 93.3090 102.2300 H 0 0 0 0 0 0 88.0452 83.8191 101.8519 H 0 0 0 0 0 0 89.2962 83.6720 100.5991 H 0 0 0 0 0 0 87.8961 84.7336 100.3360 H 0 0 0 0 0 0 88.6930 85.2874 103.7354 H 0 0 0 0 0 0 89.0264 86.9650 103.2549 H 0 0 0 0 0 0 87.5539 86.1528 102.6819 H 0 0 0 0 0 0 90.7539 95.6791 101.5091 H 0 0 0 0 0 0 90.4935 95.3831 103.2414 H 0 0 0 0 0 0 94.6402 86.7225 99.2591 H 0 0 0 0 0 0 96.7678 85.4753 99.5204 H 0 0 0 0 0 0 94.6902 82.3775 101.6506 H 0 0 0 0 0 0 92.5626 83.6246 101.3893 H 0 0 0 0 0 0 92.0074 97.7666 102.0540 H 0 0 0 0 0 0 91.7471 97.4707 103.7863 H 0 0 0 0 0 0 94.0872 95.5349 104.1741 H 0 0 0 0 0 0 93.1946 94.0485 103.7861 H 0 0 0 0 0 0 92.4402 95.2993 104.7975 H 0 0 0 0 0 0 94.4524 95.9499 101.7445 H 0 0 0 0 0 0 93.5598 94.4635 101.3564 H 0 0 0 0 0 0 93.0657 96.0102 100.6352 H 0 0 0 0 0 0 98.0080 81.4840 101.4768 H 0 0 0 0 0 0 96.6471 82.0694 102.4577 H 0 0 0 0 0 0 96.3390 81.2230 100.9262 H 0 0 0 0 0 0 93.6560 98.8463 103.3971 H 0 0 0 0 0 0 94.1146 97.4104 104.0666 H 0 0 0 0 0 0 94.3991 97.6735 102.4041 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 3 6 2 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 35 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 40 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 20 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 17 23 1 0 0 0 18 21 1 0 0 0 18 66 1 0 0 0 18 67 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 22 59 1 0 0 0 23 60 1 0 0 0 23 61 1 0 0 0 23 62 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 25 27 1 0 0 0 25 41 1 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 28 31 2 0 0 0 28 32 1 0 0 0 28 33 1 0 0 0 29 31 1 0 0 0 29 51 1 0 0 0 30 32 2 0 0 0 30 54 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 34 65 1 0 0 0 18 68 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.366 -0.0425 0.451 -0.131 -0.212 0.411 -0.215 0.289 0.0296 -0.0559 -0.0559 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.664 -0.0718 -0.153 0.364 0.141 -0.0618 -0.0618 -0.0618 -0.0618 -0.343 0.0432 0.447 0.0618 0.0618 0.0618 0.122 0.0367 0.454 0.439 0.0235 0.0235 0.0235 0.0235 0.0235 0.0235 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.0529 0.0529 0.0529 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 N.am O.2 C.ar C.ar C.ar C.ar C.ar C.ar O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 1 1 8 8 1 1 1 1 2 8 4 2 2 2 2 2 2 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 101.841 -4.45718 111.808 -5.5099 > -41.8143 -7.38218 -30.7535 -3.67858 $$$$ 1SPH1-000-287 CONCORD 4.0.7 3D 1.00000 ... 50 51 0 0 1 0 1 90.5905 91.6331 101.1295 C 0 0 0 0 0 0 91.7103 90.9030 101.5452 C 0 0 0 0 0 0 91.7299 89.5103 101.4038 C 0 0 0 0 0 0 89.4903 90.9705 100.5725 C 0 0 0 0 0 0 89.5099 89.5779 100.4310 C 0 0 0 0 0 0 90.6297 88.8478 100.8466 C 0 0 0 0 0 0 90.6709 87.4408 100.7132 N 0 0 0 0 0 0 88.3398 87.6109 99.7023 C 0 0 0 0 0 0 88.3864 88.9301 99.8651 N 0 0 0 0 0 0 87.3437 87.0871 99.2061 O 0 0 0 0 0 0 90.5699 93.1053 101.2791 C 0 0 0 0 0 0 89.5859 93.7468 100.9139 O 0 0 0 0 0 0 89.5100 86.7561 100.1267 C 0 0 2 0 0 0 89.0149 85.6993 101.1101 C 0 0 0 0 0 0 92.9062 95.6636 102.5863 C 0 0 0 0 0 0 94.1468 97.6325 103.3463 N 0 0 0 0 0 0 91.6151 93.7347 101.8084 N 0 0 0 0 0 0 91.5944 95.1970 101.9570 C 0 0 0 0 0 0 92.8849 97.1836 102.7408 C 0 0 0 0 0 0 93.0712 95.0153 103.9578 C 0 0 0 0 0 0 94.0726 95.2599 101.6893 C 0 0 0 0 0 0 91.7374 86.7521 101.1097 C 0 0 0 0 0 0 92.1607 86.8921 102.2185 O 0 0 0 0 0 0 92.3417 85.8950 100.2596 O 0 0 0 0 0 0 93.4849 85.1766 100.7305 C 0 0 0 0 0 0 87.5949 89.4869 99.5757 H 0 0 0 0 0 0 92.5590 91.4141 101.9750 H 0 0 0 0 0 0 92.5938 88.9471 101.7244 H 0 0 0 0 0 0 88.6265 91.5338 100.2518 H 0 0 0 0 0 0 89.8436 86.1703 99.2729 H 0 0 0 0 0 0 88.6535 86.1858 102.0136 H 0 0 0 0 0 0 89.8325 85.0273 101.3623 H 0 0 0 0 0 0 88.2059 85.1315 100.6553 H 0 0 0 0 0 0 92.4229 93.2080 102.1083 H 0 0 0 0 0 0 91.4768 95.6594 100.9791 H 0 0 0 0 0 0 90.7627 95.4849 102.5966 H 0 0 0 0 0 0 93.8588 84.5308 99.9388 H 0 0 0 0 0 0 94.2615 85.8810 101.0212 H 0 0 0 0 0 0 93.2043 84.5715 101.5901 H 0 0 0 0 0 0 92.7673 97.6459 101.7629 H 0 0 0 0 0 0 92.0533 97.4715 103.3804 H 0 0 0 0 0 0 94.0054 95.3475 104.4060 H 0 0 0 0 0 0 93.0865 93.9330 103.8479 H 0 0 0 0 0 0 92.2395 95.3031 104.5975 H 0 0 0 0 0 0 95.0068 95.5921 102.1374 H 0 0 0 0 0 0 94.0880 94.1775 101.5793 H 0 0 0 0 0 0 93.9551 95.7220 100.7113 H 0 0 0 0 0 0 94.1327 98.6372 103.4484 H 0 0 0 0 0 0 94.2561 97.2033 104.2540 H 0 0 0 0 0 0 94.9724 97.3468 102.7113 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 6 2 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 26 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 16 50 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.359 -0.131 0.45 -0.131 -0.212 0.411 -0.215 0.276 0.0114 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.278 -0.499 -0.443 -0.0474 0.447 0.0618 0.0618 0.0618 0.121 0.03 0.03 0.03 0.439 0.103 0.103 0.0244 0.0244 0.0244 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.2 O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 4 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 81.9785 61.4994 28.3489 -7.86972 > -41.6694 -3.05686 -30.4491 -8.16346 $$$$ 1SPH1-000-802 CONCORD 4.0.7 3D 1.00000 ... 62 64 0 0 1 0 1 93.0244 88.3874 102.9786 C 0 0 0 0 0 0 92.5961 87.6455 101.7839 N 0 0 0 0 0 0 91.5940 88.4134 101.0310 C 0 0 2 0 0 0 91.2528 89.5382 101.9137 N 0 0 0 0 0 0 91.8506 89.3484 103.2431 C 0 0 0 0 0 0 90.3821 87.5760 100.6995 C 0 0 0 0 0 0 89.7311 87.0521 101.6021 O 0 0 0 0 0 0 87.4629 85.7389 97.2713 N 0 0 0 0 0 0 90.0184 87.4048 99.4317 N 0 0 0 0 0 0 88.8386 86.5895 99.1090 C 0 0 0 0 0 0 88.6427 86.5542 97.5940 C 0 0 0 0 0 0 90.5078 90.5814 101.5592 C 0 0 0 0 0 0 90.2295 91.6580 102.5357 C 0 0 0 0 0 0 91.0939 92.7549 102.6337 C 0 0 0 0 0 0 90.8306 93.7732 103.5576 C 0 0 0 0 0 0 89.7027 93.6948 104.3835 C 0 0 0 0 0 0 90.0503 90.6515 100.4196 O 0 0 0 0 0 0 89.1017 91.5795 103.3615 C 0 0 0 0 0 0 88.8383 92.5979 104.2854 C 0 0 0 0 0 0 91.7630 94.9563 103.6633 C 0 0 0 0 0 0 89.4188 94.7932 105.3800 C 0 0 0 0 0 0 93.0520 86.4465 101.4331 C 0 0 0 0 0 0 93.9618 85.8345 102.1859 N 0 0 0 0 0 0 92.6254 85.8947 100.3956 O 0 0 0 0 0 0 94.4467 84.5587 101.8126 C 0 0 0 0 0 0 95.4064 82.0342 101.0739 C 0 0 0 0 0 0 93.8022 83.4034 102.2704 C 0 0 0 0 0 0 95.5711 84.4519 100.9854 C 0 0 0 0 0 0 94.2820 82.1411 101.9012 C 0 0 0 0 0 0 96.0510 83.1896 100.6161 C 0 0 0 0 0 0 95.8760 80.7990 100.7125 O 0 0 0 0 0 0 97.0272 80.7396 99.8663 C 0 0 0 0 0 0 93.9487 88.9315 102.7967 H 0 0 0 0 0 0 93.1876 87.7197 103.8220 H 0 0 0 0 0 0 91.1355 88.9169 103.9402 H 0 0 0 0 0 0 92.1977 90.2917 103.6591 H 0 0 0 0 0 0 91.9845 88.7560 100.0750 H 0 0 0 0 0 0 88.4349 90.7335 103.2858 H 0 0 0 0 0 0 87.9685 92.5375 104.9224 H 0 0 0 0 0 0 91.9639 92.8154 101.9967 H 0 0 0 0 0 0 94.3064 86.2804 103.0240 H 0 0 0 0 0 0 90.5530 87.8349 98.6906 H 0 0 0 0 0 0 92.9347 83.4857 102.9086 H 0 0 0 0 0 0 93.7849 81.2498 102.2544 H 0 0 0 0 0 0 96.9184 83.1071 99.9780 H 0 0 0 0 0 0 96.0684 85.3430 100.6322 H 0 0 0 0 0 0 88.9852 85.5771 99.4794 H 0 0 0 0 0 0 87.9585 87.0236 99.5784 H 0 0 0 0 0 0 91.4348 95.7387 102.9822 H 0 0 0 0 0 0 92.7726 94.6469 103.4011 H 0 0 0 0 0 0 91.7533 95.3357 104.6831 H 0 0 0 0 0 0 88.7986 95.5553 104.9126 H 0 0 0 0 0 0 90.3565 95.2385 105.7059 H 0 0 0 0 0 0 88.8968 94.3772 106.2391 H 0 0 0 0 0 0 88.4962 87.5667 97.2237 H 0 0 0 0 0 0 89.5229 86.1200 97.1246 H 0 0 0 0 0 0 97.2784 79.6996 99.6679 H 0 0 0 0 0 0 96.8137 81.2465 98.9276 H 0 0 0 0 0 0 97.8655 81.2274 100.3594 H 0 0 0 0 0 0 87.3333 85.7155 96.2700 H 0 0 0 0 0 0 87.5988 84.7991 97.6153 H 0 0 0 0 0 0 86.5891 86.1700 97.7374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 8 11 1 0 0 0 8 60 1 0 0 0 8 61 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 55 1 0 0 0 11 56 1 0 0 0 12 13 1 0 0 0 12 17 2 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 19 1 0 0 0 16 21 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 25 1 0 0 0 23 41 1 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 26 29 2 0 0 0 26 30 1 0 0 0 26 31 1 0 0 0 27 29 1 0 0 0 27 43 1 0 0 0 28 30 2 0 0 0 28 46 1 0 0 0 29 44 1 0 0 0 30 45 1 0 0 0 31 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 8 62 1 0 0 0 M END > 0.213 -0.0296 0.471 -0.0898 0.207 0.516 -0.204 -0.331 -0.167 0.189 0.138 0.418 0.124 -0.0618 -0.0441 -0.0441 -0.214 -0.0618 -0.0618 -0.0392 -0.0392 0.663 -0.0721 -0.153 0.364 0.141 -0.0618 -0.0618 -0.0618 -0.0618 -0.343 0.0432 0.109 0.109 0.109 0.109 0.209 0.0618 0.0618 0.0618 0.454 0.439 0.0618 0.0618 0.0618 0.0618 0.108 0.108 0.0278 0.0278 0.0278 0.0278 0.0278 0.0278 0.098 0.098 0.0529 0.0529 0.0529 0.336 0.336 0.336 > C.3 N.am C.3 N.am C.3 C.2 O.2 N.3 N.am C.3 C.3 C.2 C.ar C.ar C.ar C.ar O.2 C.ar C.ar C.3 C.3 C.2 N.am O.2 C.ar C.ar C.ar C.ar C.ar C.ar O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 1 8 1 8 1 2 4 8 8 1 1 2 2 2 2 2 4 2 2 1 1 2 8 4 2 2 2 2 2 2 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -28.1832 17.7856 -32.5672 -13.4016 > -41.571 -0.0302694 -29.3692 -12.1716 $$$$ 1SPH1-000-210 CONCORD 4.0.7 3D 1.00000 ... 62 64 0 0 1 0 1 90.0945 91.0153 101.5788 C 0 0 0 0 0 0 91.3344 90.3765 101.6985 C 0 0 0 0 0 0 91.4335 88.9957 101.4898 C 0 0 0 0 0 0 88.9537 90.2733 101.2503 C 0 0 0 0 0 0 89.0527 88.8926 101.0416 C 0 0 0 0 0 0 90.2927 88.2538 101.1613 C 0 0 0 0 0 0 90.4158 86.8605 100.9550 N 0 0 0 0 0 0 87.9103 86.8506 100.4994 C 0 0 0 0 0 0 87.8862 88.1635 100.7106 N 0 0 0 0 0 0 86.8732 86.2544 100.2137 O 0 0 0 0 0 0 89.9899 92.4750 101.7995 C 0 0 0 0 0 0 88.9003 93.0363 101.6943 O 0 0 0 0 0 0 89.2112 86.0919 100.6105 C 0 0 2 0 0 0 89.0384 84.9677 101.6278 C 0 0 0 0 0 0 92.3478 95.1933 102.6729 C 0 0 0 0 0 0 93.5657 97.2425 103.2300 N 0 0 0 0 0 0 91.0736 93.1798 102.1116 N 0 0 0 0 0 0 90.9695 94.6296 102.3308 C 0 0 0 0 0 0 92.2397 96.7002 102.9008 C 0 0 0 0 0 0 92.8709 94.5235 103.9404 C 0 0 0 0 0 0 93.3094 94.9209 101.5198 C 0 0 0 0 0 0 91.5963 86.2587 101.0700 C 0 0 0 0 0 0 92.0165 85.4316 100.1171 N 0 0 0 0 0 0 92.3107 86.4705 102.0736 O 0 0 0 0 0 0 93.1123 84.5701 100.3609 C 0 0 0 0 0 0 95.2806 82.8653 100.8430 C 0 0 0 0 0 0 94.4150 84.9968 100.0765 C 0 0 0 0 0 0 92.8938 83.2911 100.8863 C 0 0 0 0 0 0 95.4992 84.1445 100.3176 C 0 0 0 0 0 0 93.9780 82.4386 101.1274 C 0 0 0 0 0 0 96.3416 82.0313 101.0790 O 0 0 0 0 0 0 96.0694 80.7344 101.6163 C 0 0 0 0 0 0 87.0076 88.6554 100.6322 H 0 0 0 0 0 0 92.2145 90.9489 101.9519 H 0 0 0 0 0 0 92.3900 88.5030 101.5823 H 0 0 0 0 0 0 87.9971 90.7662 101.1580 H 0 0 0 0 0 0 89.3887 85.5628 99.6767 H 0 0 0 0 0 0 88.6862 85.3822 102.5700 H 0 0 0 0 0 0 89.9936 84.4708 101.7847 H 0 0 0 0 0 0 88.3127 84.2485 101.2540 H 0 0 0 0 0 0 91.5536 85.4184 99.2195 H 0 0 0 0 0 0 91.9681 92.7190 102.1980 H 0 0 0 0 0 0 90.5966 95.1072 101.4271 H 0 0 0 0 0 0 90.2839 94.8240 103.1529 H 0 0 0 0 0 0 94.5836 85.9836 99.6711 H 0 0 0 0 0 0 96.5041 84.4737 100.0983 H 0 0 0 0 0 0 93.8093 81.4520 101.5328 H 0 0 0 0 0 0 91.8888 82.9618 101.1056 H 0 0 0 0 0 0 91.8669 97.1778 101.9972 H 0 0 0 0 0 0 91.5542 96.8946 103.7229 H 0 0 0 0 0 0 93.8524 94.9249 104.1841 H 0 0 0 0 0 0 92.9479 93.4504 103.7781 H 0 0 0 0 0 0 92.1853 94.7177 104.7626 H 0 0 0 0 0 0 94.2909 95.3223 101.7635 H 0 0 0 0 0 0 93.3864 93.8479 101.3576 H 0 0 0 0 0 0 92.9365 95.3984 100.6161 H 0 0 0 0 0 0 97.0039 80.1928 101.7477 H 0 0 0 0 0 0 95.5715 80.8375 102.5783 H 0 0 0 0 0 0 95.4256 80.1860 100.9317 H 0 0 0 0 0 0 93.4943 98.2386 103.3806 H 0 0 0 0 0 0 93.9119 96.7992 104.0689 H 0 0 0 0 0 0 94.2461 97.0497 102.4137 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 6 2 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 33 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 60 1 0 0 0 16 61 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 25 1 0 0 0 23 41 1 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 26 29 2 0 0 0 26 30 1 0 0 0 26 31 1 0 0 0 27 29 1 0 0 0 27 45 1 0 0 0 28 30 2 0 0 0 28 48 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 31 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 16 62 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.366 -0.0431 0.45 -0.131 -0.212 0.411 -0.215 0.284 0.0117 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.664 -0.0718 -0.153 0.364 0.141 -0.0618 -0.0618 -0.0618 -0.0618 -0.343 0.0432 0.447 0.0618 0.0618 0.0618 0.122 0.0301 0.0301 0.0301 0.454 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.0529 0.0529 0.0529 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 N.am O.2 C.ar C.ar C.ar C.ar C.ar C.ar O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 8 4 2 2 2 2 2 2 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -12.2795 -10.0445 1.8381 -4.07309 > -41.3831 -9.1828 -28.5623 -3.638 $$$$ 1SPH1-000-961 CONCORD 4.0.7 3D 1.00000 ... 53 54 0 0 1 0 1 92.5291 94.4492 102.8225 C 0 0 0 0 0 0 91.9857 93.0886 102.7027 N 0 0 0 0 0 0 92.4397 92.4593 101.4543 C 0 0 2 0 0 0 93.0858 93.5481 100.7071 N 0 0 0 0 0 0 92.8422 94.8392 101.3660 C 0 0 0 0 0 0 91.2903 91.8573 100.6820 C 0 0 0 0 0 0 90.3499 92.5661 100.3268 O 0 0 0 0 0 0 89.3076 87.8954 98.6770 N 0 0 0 0 0 0 91.2946 90.5607 100.3859 N 0 0 0 0 0 0 90.1756 89.9746 99.6342 C 0 0 0 0 0 0 90.4265 88.4814 99.4288 C 0 0 0 0 0 0 93.7919 93.3872 99.5915 C 0 0 0 0 0 0 94.3368 94.4417 98.9916 N 0 0 0 0 0 0 93.9433 92.2450 99.1069 O 0 0 0 0 0 0 95.6216 95.6060 97.2843 C 0 0 0 0 0 0 96.3617 95.6881 96.1704 C 0 0 0 0 0 0 95.1171 94.2641 97.7585 C 0 0 0 0 0 0 91.1935 92.5076 103.5991 C 0 0 0 0 0 0 90.8000 93.2399 104.8237 C 0 0 0 0 0 0 89.6412 94.0253 104.8278 C 0 0 0 0 0 0 90.7877 91.3620 103.4106 O 0 0 0 0 0 0 89.2690 94.7180 105.9861 C 0 0 0 0 0 0 88.1349 95.4866 105.9900 O 0 0 0 0 0 0 91.5868 93.1471 105.9780 C 0 0 0 0 0 0 91.2146 93.8398 107.1364 C 0 0 0 0 0 0 90.0557 94.6251 107.1403 C 0 0 0 0 0 0 87.7950 96.1754 107.1961 C 0 0 0 0 0 0 93.4258 94.4649 103.4384 H 0 0 0 0 0 0 91.8039 95.1276 103.2672 H 0 0 0 0 0 0 92.0065 95.3649 100.9089 H 0 0 0 0 0 0 93.7165 95.4839 101.3083 H 0 0 0 0 0 0 93.1276 91.6381 101.6445 H 0 0 0 0 0 0 94.2143 95.3646 99.3833 H 0 0 0 0 0 0 91.8214 93.7681 108.0268 H 0 0 0 0 0 0 92.4807 92.5412 105.9749 H 0 0 0 0 0 0 89.0343 94.0969 103.9373 H 0 0 0 0 0 0 89.7685 95.1595 108.0340 H 0 0 0 0 0 0 92.0668 89.9787 100.6778 H 0 0 0 0 0 0 95.9624 93.6080 97.9558 H 0 0 0 0 0 0 94.4860 93.8218 96.9906 H 0 0 0 0 0 0 89.2518 90.1138 100.1917 H 0 0 0 0 0 0 90.0926 90.4648 98.6665 H 0 0 0 0 0 0 95.3856 96.4997 97.8432 H 0 0 0 0 0 0 86.8767 96.7392 107.0453 H 0 0 0 0 0 0 87.6502 95.4539 107.9975 H 0 0 0 0 0 0 88.5995 96.8575 107.4632 H 0 0 0 0 0 0 91.3503 88.3423 98.8713 H 0 0 0 0 0 0 90.5094 87.9912 100.3965 H 0 0 0 0 0 0 96.7224 96.6479 95.8312 H 0 0 0 0 0 0 96.5975 94.7945 95.6117 H 0 0 0 0 0 0 89.4733 86.9084 98.5412 H 0 0 0 0 0 0 88.4499 88.0246 99.1946 H 0 0 0 0 0 0 89.2253 88.3822 97.7164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 8 11 1 0 0 0 8 51 1 0 0 0 8 52 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 13 17 1 0 0 0 13 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 15 43 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 21 2 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 22 1 0 0 0 20 36 1 0 0 0 22 23 1 0 0 0 22 26 2 0 0 0 23 27 1 0 0 0 24 25 2 0 0 0 24 35 1 0 0 0 25 26 1 0 0 0 25 34 1 0 0 0 26 37 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 8 53 1 0 0 0 M END > 0.207 -0.0898 0.471 -0.03 0.213 0.516 -0.204 -0.331 -0.167 0.189 0.138 0.657 -0.117 -0.153 -0.0274 -0.0968 0.164 0.418 0.124 -0.0618 -0.214 0.141 -0.343 -0.0618 -0.0618 -0.0618 0.0432 0.109 0.109 0.109 0.109 0.209 0.445 0.0618 0.0618 0.0618 0.0618 0.439 0.107 0.107 0.108 0.108 0.0628 0.0529 0.0529 0.0529 0.098 0.098 0.0534 0.0534 0.336 0.336 0.336 > C.3 N.am C.3 N.am C.3 C.2 O.2 N.3 N.am C.3 C.3 C.2 N.am O.2 C.2 C.2 C.3 C.2 C.ar C.ar O.2 C.ar O.3 C.ar C.ar C.ar C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H > 1 8 1 8 1 2 4 8 8 1 1 2 8 4 2 2 1 2 2 2 4 2 12 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -30.4988 1.24324 -27.1888 -4.55321 > -41.1618 -6.20641 -29.7767 -5.17863 $$$$ 1SPH1-000-246 CONCORD 4.0.7 3D 1.00000 ... 47 48 0 0 0 0 1 90.3245 91.5965 101.6567 C 0 0 0 0 0 0 91.5584 90.9544 101.8145 C 0 0 0 0 0 0 91.6588 89.5723 101.6151 C 0 0 0 0 0 0 89.1910 90.8566 101.2996 C 0 0 0 0 0 0 89.2914 89.4746 101.1002 C 0 0 0 0 0 0 90.5254 88.8324 101.2579 C 0 0 0 0 0 0 90.6497 87.4378 101.0615 N 0 0 0 0 0 0 88.1580 87.4336 100.5353 C 0 0 0 0 0 0 88.1323 88.7475 100.7396 N 0 0 0 0 0 0 87.1274 86.8393 100.2231 O 0 0 0 0 0 0 90.2184 93.0575 101.8676 C 0 0 0 0 0 0 89.1342 93.6217 101.7290 O 0 0 0 0 0 0 89.4527 86.6714 100.6867 C 0 0 0 0 0 0 92.5597 95.7725 102.7947 C 0 0 0 0 0 0 93.7681 97.8206 103.3765 N 0 0 0 0 0 0 91.2953 93.7605 102.2069 N 0 0 0 0 0 0 91.1898 95.2115 102.4163 C 0 0 0 0 0 0 92.4502 97.2809 103.0124 C 0 0 0 0 0 0 93.0446 95.1071 104.0795 C 0 0 0 0 0 0 93.5526 95.4916 101.6706 C 0 0 0 0 0 0 91.8244 86.8329 101.2127 C 0 0 0 0 0 0 92.4493 86.9845 102.2199 O 0 0 0 0 0 0 92.3108 86.0475 100.2281 O 0 0 0 0 0 0 93.5778 85.4179 100.4358 C 0 0 0 0 0 0 89.6567 86.1547 99.7512 H 0 0 0 0 0 0 89.3034 85.8874 101.4262 H 0 0 0 0 0 0 87.2579 89.2420 100.6341 H 0 0 0 0 0 0 92.4328 91.5252 102.0900 H 0 0 0 0 0 0 92.6108 89.0770 101.7367 H 0 0 0 0 0 0 88.2391 91.3520 101.1779 H 0 0 0 0 0 0 92.1855 93.2972 102.3206 H 0 0 0 0 0 0 90.8441 95.6861 101.5003 H 0 0 0 0 0 0 90.4819 95.4119 103.2178 H 0 0 0 0 0 0 93.8345 84.8226 99.5621 H 0 0 0 0 0 0 94.3396 86.1787 100.5929 H 0 0 0 0 0 0 93.5234 84.7733 101.3107 H 0 0 0 0 0 0 92.1046 97.7554 102.0964 H 0 0 0 0 0 0 91.7423 97.4812 103.8140 H 0 0 0 0 0 0 94.0201 95.5065 104.3490 H 0 0 0 0 0 0 93.1226 94.0331 103.9245 H 0 0 0 0 0 0 92.3366 95.3073 104.8812 H 0 0 0 0 0 0 94.5281 95.8910 101.9400 H 0 0 0 0 0 0 93.6306 94.4176 101.5156 H 0 0 0 0 0 0 93.2069 95.9660 100.7544 H 0 0 0 0 0 0 93.6957 98.8176 103.5204 H 0 0 0 0 0 0 94.0890 97.3801 104.2268 H 0 0 0 0 0 0 94.4706 97.6218 102.5808 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 6 2 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 27 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 15 47 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.358 -0.134 0.447 -0.132 -0.212 0.411 -0.215 0.269 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.278 -0.499 -0.443 -0.0474 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.439 0.103 0.103 0.0244 0.0244 0.0244 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.2 O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 2 4 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 69.8597 -2.62913 78.0744 -5.58549 > -40.9207 -5.18402 -26.589 -9.14767 $$$$ 1SPH1-000-323 CONCORD 4.0.7 3D 1.00000 ... 61 63 0 0 0 0 1 94.3426 89.4271 106.9712 C 0 0 0 0 0 0 94.8989 89.3343 105.6899 C 0 0 0 0 0 0 94.9820 88.0912 105.0513 C 0 0 0 0 0 0 93.8696 88.2768 107.6138 C 0 0 0 0 0 0 93.9527 87.0339 106.9753 C 0 0 0 0 0 0 94.5090 86.9410 105.6939 C 0 0 0 0 0 0 94.6029 85.6961 105.0304 N 0 0 0 0 0 0 93.5168 84.6748 107.0950 C 0 0 0 0 0 0 93.4681 85.8851 107.6444 N 0 0 0 0 0 0 93.0844 83.7019 107.7108 O 0 0 0 0 0 0 94.2548 90.7411 107.6463 C 0 0 0 0 0 0 93.7659 90.8227 108.7721 O 0 0 0 0 0 0 94.1028 84.4953 105.7151 C 0 0 0 0 0 0 95.1981 94.2195 106.7956 C 0 0 0 0 0 0 95.6665 96.6156 106.6165 N 0 0 0 0 0 0 94.7041 91.8339 107.0357 N 0 0 0 0 0 0 94.6169 93.1391 107.7063 C 0 0 0 0 0 0 95.1074 95.5762 107.4926 C 0 0 0 0 0 0 96.6593 93.8991 106.4947 C 0 0 0 0 0 0 94.4080 94.2641 105.4909 C 0 0 0 0 0 0 95.1323 85.6136 103.8132 C 0 0 0 0 0 0 94.3779 84.9591 102.7210 C 0 0 0 0 0 0 93.5185 85.7139 101.9137 C 0 0 0 0 0 0 92.8048 85.0947 100.8806 C 0 0 0 0 0 0 92.9507 83.7208 100.6546 C 0 0 0 0 0 0 96.2488 86.0813 103.5950 O 0 0 0 0 0 0 94.5237 83.5852 102.4951 C 0 0 0 0 0 0 93.8101 82.9661 101.4619 C 0 0 0 0 0 0 91.9638 85.8333 100.0906 O 0 0 0 0 0 0 92.2523 83.1149 99.6436 O 0 0 0 0 0 0 91.8473 87.2330 100.3590 C 0 0 0 0 0 0 92.4335 81.7096 99.4509 C 0 0 0 0 0 0 93.3506 84.0292 105.0822 H 0 0 0 0 0 0 94.9160 83.7753 105.7801 H 0 0 0 0 0 0 93.0728 85.9875 108.5682 H 0 0 0 0 0 0 95.2639 90.2215 105.1941 H 0 0 0 0 0 0 95.4112 88.0196 104.0628 H 0 0 0 0 0 0 93.4404 88.3484 108.6023 H 0 0 0 0 0 0 95.1867 83.0030 103.1178 H 0 0 0 0 0 0 93.9225 81.9062 101.2876 H 0 0 0 0 0 0 93.4060 86.7737 102.0880 H 0 0 0 0 0 0 95.1055 91.7669 106.1113 H 0 0 0 0 0 0 93.5750 93.3676 107.9210 H 0 0 0 0 0 0 95.1801 93.1073 108.6366 H 0 0 0 0 0 0 91.8181 81.3754 98.6181 H 0 0 0 0 0 0 93.4798 81.5053 99.2336 H 0 0 0 0 0 0 92.1405 81.1789 100.3543 H 0 0 0 0 0 0 91.1491 87.6805 99.6548 H 0 0 0 0 0 0 91.4825 87.3786 101.3737 H 0 0 0 0 0 0 92.8219 87.7051 100.2529 H 0 0 0 0 0 0 94.0655 95.8048 107.7072 H 0 0 0 0 0 0 95.6707 95.5445 108.4228 H 0 0 0 0 0 0 97.0733 94.6684 105.8462 H 0 0 0 0 0 0 96.7240 92.9331 105.9984 H 0 0 0 0 0 0 97.2227 93.8672 107.4249 H 0 0 0 0 0 0 94.8220 95.0335 104.8424 H 0 0 0 0 0 0 94.4727 93.2981 104.9946 H 0 0 0 0 0 0 93.3662 94.4926 105.7055 H 0 0 0 0 0 0 95.6066 97.5125 107.0772 H 0 0 0 0 0 0 96.6337 96.4035 106.4173 H 0 0 0 0 0 0 95.1072 96.6472 105.6932 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 3 6 2 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 35 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 59 1 0 0 0 15 60 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 19 55 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 20 58 1 0 0 0 21 22 1 0 0 0 21 26 2 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 28 1 0 0 0 25 30 1 0 0 0 27 28 2 0 0 0 27 39 1 0 0 0 28 40 1 0 0 0 29 31 1 0 0 0 30 32 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 45 1 0 0 0 32 46 1 0 0 0 32 47 1 0 0 0 15 61 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.447 -0.132 -0.212 0.411 -0.215 0.271 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.418 0.125 -0.0618 0.141 0.141 -0.214 -0.0618 -0.0618 -0.343 -0.343 0.0432 0.0432 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.439 0.103 0.103 0.0529 0.0529 0.0529 0.0529 0.0529 0.0529 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 C.ar C.ar C.ar C.ar O.2 C.ar C.ar O.3 O.3 C.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 2 2 2 2 2 4 2 2 12 12 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -33.064 1.44892 -23.7822 -10.7307 > -40.9066 3.91645 -30.3471 -14.4759 $$$$ 1SPH1-000-235 CONCORD 4.0.7 3D 1.00000 ... 57 59 0 0 1 0 1 90.2884 91.5928 101.6533 C 0 0 0 0 0 0 91.5222 90.9506 101.8118 C 0 0 0 0 0 0 91.6227 89.5685 101.6125 C 0 0 0 0 0 0 89.1551 90.8528 101.2955 C 0 0 0 0 0 0 89.2556 89.4708 101.0962 C 0 0 0 0 0 0 90.4894 88.8287 101.2547 C 0 0 0 0 0 0 90.6138 87.4340 101.0585 N 0 0 0 0 0 0 88.1225 87.4298 100.5308 C 0 0 0 0 0 0 88.0967 88.7438 100.7351 N 0 0 0 0 0 0 87.0921 86.8356 100.2180 O 0 0 0 0 0 0 90.1822 93.0538 101.8640 C 0 0 0 0 0 0 89.0981 93.6181 101.7246 O 0 0 0 0 0 0 89.0751 83.1967 102.2121 C 0 0 0 0 0 0 89.2637 84.2232 101.2789 C 0 0 0 0 0 0 89.2134 85.5605 101.6896 C 0 0 0 0 0 0 88.9744 85.8716 103.0334 C 0 0 0 0 0 0 88.7858 84.8453 103.9667 C 0 0 0 0 0 0 88.8360 83.5078 103.5560 C 0 0 0 0 0 0 89.4170 86.6676 100.6831 C 0 0 2 0 0 0 92.5231 95.7688 102.7924 C 0 0 0 0 0 0 93.7311 97.8167 103.3747 N 0 0 0 0 0 0 91.2590 93.7566 102.2039 N 0 0 0 0 0 0 91.1535 95.2078 102.4131 C 0 0 0 0 0 0 92.4135 97.2772 103.0098 C 0 0 0 0 0 0 93.0071 95.1034 104.0775 C 0 0 0 0 0 0 93.5166 95.4878 101.6687 C 0 0 0 0 0 0 91.7884 86.8290 101.2105 C 0 0 0 0 0 0 92.4120 86.9794 102.2187 O 0 0 0 0 0 0 92.2762 86.0451 100.2257 O 0 0 0 0 0 0 93.5430 85.4152 100.4342 C 0 0 0 0 0 0 87.2222 89.2382 100.6289 H 0 0 0 0 0 0 92.3965 91.5214 102.0878 H 0 0 0 0 0 0 92.5746 89.0731 101.7349 H 0 0 0 0 0 0 88.2033 91.3483 101.1732 H 0 0 0 0 0 0 89.6196 86.1334 99.7572 H 0 0 0 0 0 0 88.6905 82.7160 104.2760 H 0 0 0 0 0 0 88.6012 85.0853 105.0034 H 0 0 0 0 0 0 88.9356 86.9034 103.3503 H 0 0 0 0 0 0 89.4482 83.9831 100.2422 H 0 0 0 0 0 0 89.1139 82.1649 101.8953 H 0 0 0 0 0 0 92.1490 93.2934 102.3182 H 0 0 0 0 0 0 90.8082 95.6823 101.4968 H 0 0 0 0 0 0 90.4450 95.4082 103.2141 H 0 0 0 0 0 0 93.8009 84.8210 99.5600 H 0 0 0 0 0 0 94.3045 86.1759 100.5931 H 0 0 0 0 0 0 93.4876 84.7696 101.3081 H 0 0 0 0 0 0 92.0685 97.7516 102.0936 H 0 0 0 0 0 0 91.7052 97.4775 103.8109 H 0 0 0 0 0 0 93.9824 95.5028 104.3475 H 0 0 0 0 0 0 93.0852 94.0294 103.9226 H 0 0 0 0 0 0 92.2987 95.3038 104.8786 H 0 0 0 0 0 0 94.4920 95.8872 101.9388 H 0 0 0 0 0 0 93.5947 94.4136 101.5140 H 0 0 0 0 0 0 93.1715 95.9621 100.7524 H 0 0 0 0 0 0 93.6588 98.8139 103.5184 H 0 0 0 0 0 0 94.0516 97.3764 104.2252 H 0 0 0 0 0 0 94.4342 97.6178 102.5794 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 6 2 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 19 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 19 1 0 0 0 9 31 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 36 1 0 0 0 19 35 1 0 0 0 20 23 1 0 0 0 20 24 1 0 0 0 20 25 1 0 0 0 20 26 1 0 0 0 21 24 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 21 57 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.359 -0.127 0.455 -0.131 -0.211 0.411 -0.215 -0.0618 -0.0618 0.0553 -0.0618 -0.0618 -0.0618 0.305 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.279 -0.499 -0.443 -0.0474 0.447 0.0618 0.0618 0.0618 0.127 0.0618 0.0618 0.0618 0.0618 0.0618 0.439 0.103 0.103 0.0244 0.0244 0.0244 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.ar C.ar C.ar C.ar C.ar C.ar C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.2 O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 2 2 2 2 2 2 1 1 8 8 1 1 1 1 2 4 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 72.8673 0.873402 77.5998 -5.60594 > -40.7784 -5.20855 -26.4225 -9.14737 $$$$ 1SPH1-000-874 CONCORD 4.0.7 3D 1.00000 ... 54 55 0 0 1 0 1 94.3577 88.1715 100.1472 C 0 0 0 0 0 0 92.9882 88.3100 100.6632 N 0 0 0 0 0 0 92.3516 86.9920 100.7986 C 0 0 2 0 0 0 93.2820 86.0644 100.1391 N 0 0 0 0 0 0 94.3346 86.8079 99.4320 C 0 0 0 0 0 0 90.9852 86.9631 100.1567 C 0 0 0 0 0 0 90.8616 87.2258 98.9615 O 0 0 0 0 0 0 86.2086 86.2163 100.6803 N 0 0 0 0 0 0 89.9154 86.6536 100.8836 N 0 0 0 0 0 0 88.5851 86.6254 100.2588 C 0 0 0 0 0 0 87.5387 86.2444 101.3052 C 0 0 0 0 0 0 93.1849 84.7384 100.1769 C 0 0 0 0 0 0 94.0818 83.9877 99.5441 N 0 0 0 0 0 0 92.2505 84.1979 100.8072 O 0 0 0 0 0 0 93.9746 82.5222 99.5859 C 0 0 0 0 0 0 95.1186 81.9054 98.7863 C 0 0 0 0 0 0 92.4062 89.4670 100.9654 C 0 0 0 0 0 0 93.0712 90.6077 100.8060 N 0 0 0 0 0 0 91.2339 89.4823 101.3992 O 0 0 0 0 0 0 92.4518 91.8385 101.1276 C 0 0 0 0 0 0 91.2262 94.2744 101.7638 C 0 0 0 0 0 0 91.7267 92.5332 100.1520 C 0 0 0 0 0 0 92.5642 92.3619 102.4212 C 0 0 0 0 0 0 91.1139 93.7511 100.4701 C 0 0 0 0 0 0 91.9515 93.5797 102.7393 C 0 0 0 0 0 0 90.6266 95.4662 102.0751 O 0 0 0 0 0 0 90.7689 95.9611 103.4092 C 0 0 0 0 0 0 95.0879 88.1835 100.9537 H 0 0 0 0 0 0 94.6046 88.9762 99.4580 H 0 0 0 0 0 0 94.0988 86.9191 98.3759 H 0 0 0 0 0 0 95.2955 86.3038 99.5102 H 0 0 0 0 0 0 92.1917 86.7277 101.8418 H 0 0 0 0 0 0 94.8367 84.4245 99.0348 H 0 0 0 0 0 0 94.0184 90.5953 100.4555 H 0 0 0 0 0 0 90.0170 86.4379 101.8651 H 0 0 0 0 0 0 91.6400 92.1295 99.1540 H 0 0 0 0 0 0 90.5546 94.2870 99.7176 H 0 0 0 0 0 0 92.0381 93.9834 103.7372 H 0 0 0 0 0 0 93.1236 91.8260 103.1737 H 0 0 0 0 0 0 94.0301 82.1839 100.6184 H 0 0 0 0 0 0 93.0241 82.2157 99.1543 H 0 0 0 0 0 0 88.3531 87.6088 99.8553 H 0 0 0 0 0 0 88.5775 85.8925 99.4548 H 0 0 0 0 0 0 95.0393 80.8207 98.8171 H 0 0 0 0 0 0 95.0631 82.2439 97.7538 H 0 0 0 0 0 0 96.0692 82.2120 99.2178 H 0 0 0 0 0 0 87.7707 85.2610 101.7086 H 0 0 0 0 0 0 87.5463 86.9774 102.1091 H 0 0 0 0 0 0 90.2422 96.9085 103.5026 H 0 0 0 0 0 0 90.3489 95.2419 104.1093 H 0 0 0 0 0 0 91.8237 96.1092 103.6305 H 0 0 0 0 0 0 85.5169 85.9644 101.3719 H 0 0 0 0 0 0 85.9932 87.1292 100.3057 H 0 0 0 0 0 0 86.2012 85.4887 99.8822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 8 11 1 0 0 0 8 52 1 0 0 0 8 53 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 13 33 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 18 34 1 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 21 24 2 0 0 0 21 25 1 0 0 0 21 26 1 0 0 0 22 24 1 0 0 0 22 36 1 0 0 0 23 25 2 0 0 0 23 39 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 8 54 1 0 0 0 M END > 0.213 -0.0294 0.476 -0.0298 0.213 0.517 -0.204 -0.331 -0.167 0.189 0.138 0.657 -0.121 -0.153 0.143 -0.00579 0.663 -0.0721 -0.153 0.364 0.141 -0.0618 -0.0618 -0.0618 -0.0618 -0.343 0.0432 0.109 0.109 0.109 0.109 0.209 0.445 0.454 0.439 0.0618 0.0618 0.0618 0.0618 0.102 0.102 0.108 0.108 0.029 0.029 0.029 0.098 0.098 0.0529 0.0529 0.0529 0.336 0.336 0.336 > C.3 N.am C.3 N.am C.3 C.2 O.2 N.3 N.am C.3 C.3 C.2 N.am O.2 C.3 C.3 C.2 N.am O.2 C.ar C.ar C.ar C.ar C.ar C.ar O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H > 1 8 1 8 1 2 4 8 8 1 1 2 8 4 1 1 2 8 4 2 2 2 2 2 2 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 2886.82 183.571 2097.95 605.307 > -40.6527 1.63068 -33.8292 -8.45422 $$$$ 1SPH1-000-246 CONCORD 4.0.7 3D 1.00000 ... 47 48 0 0 0 0 1 90.6463 91.6362 101.0849 C 0 0 0 0 0 0 91.7668 90.9065 101.4992 C 0 0 0 0 0 0 91.7868 89.5138 101.3574 C 0 0 0 0 0 0 89.5458 90.9733 100.5288 C 0 0 0 0 0 0 89.5657 89.5808 100.3871 C 0 0 0 0 0 0 90.6862 88.8510 100.8014 C 0 0 0 0 0 0 90.7279 87.4441 100.6676 N 0 0 0 0 0 0 88.3955 87.6134 99.6593 C 0 0 0 0 0 0 88.4418 88.9326 99.8223 N 0 0 0 0 0 0 87.3990 87.0894 99.1640 O 0 0 0 0 0 0 90.6252 93.1084 101.2348 C 0 0 0 0 0 0 89.6406 93.7496 100.8708 O 0 0 0 0 0 0 89.5665 86.7590 100.0823 C 0 0 0 0 0 0 92.9621 95.6673 102.5400 C 0 0 0 0 0 0 94.2028 97.6365 103.2990 N 0 0 0 0 0 0 91.6708 93.7381 101.7631 N 0 0 0 0 0 0 91.6498 95.2003 101.9120 C 0 0 0 0 0 0 92.9404 97.1872 102.6948 C 0 0 0 0 0 0 93.1288 95.0188 103.9112 C 0 0 0 0 0 0 94.1278 95.2642 101.6416 C 0 0 0 0 0 0 91.7950 86.7557 101.0628 C 0 0 0 0 0 0 92.2220 86.8988 102.1697 O 0 0 0 0 0 0 92.3958 85.8954 100.2134 O 0 0 0 0 0 0 93.5400 85.1775 100.6829 C 0 0 0 0 0 0 89.9045 86.1904 99.2185 H 0 0 0 0 0 0 89.2099 86.0199 100.7966 H 0 0 0 0 0 0 87.6499 89.4892 99.5339 H 0 0 0 0 0 0 92.6158 91.4178 101.9281 H 0 0 0 0 0 0 92.6513 88.9508 101.6770 H 0 0 0 0 0 0 88.6813 91.5363 100.2092 H 0 0 0 0 0 0 92.4792 93.2116 102.0619 H 0 0 0 0 0 0 91.5309 95.6629 100.9343 H 0 0 0 0 0 0 90.8187 95.4878 102.5525 H 0 0 0 0 0 0 93.9108 84.5289 99.8920 H 0 0 0 0 0 0 94.3181 85.8821 100.9688 H 0 0 0 0 0 0 93.2616 84.5753 101.5452 H 0 0 0 0 0 0 92.8216 97.6497 101.7172 H 0 0 0 0 0 0 92.1093 97.4748 103.3354 H 0 0 0 0 0 0 94.0633 95.3513 104.3584 H 0 0 0 0 0 0 93.1443 93.9366 103.8010 H 0 0 0 0 0 0 92.2977 95.3062 104.5518 H 0 0 0 0 0 0 95.0622 95.5966 102.0888 H 0 0 0 0 0 0 94.1432 94.1819 101.5314 H 0 0 0 0 0 0 94.0089 95.7265 100.6638 H 0 0 0 0 0 0 94.1885 98.6411 103.4013 H 0 0 0 0 0 0 94.3132 97.2072 104.2065 H 0 0 0 0 0 0 95.0277 97.3512 102.6630 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 6 2 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 27 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 15 47 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.358 -0.134 0.447 -0.132 -0.212 0.411 -0.215 0.269 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.278 -0.499 -0.443 -0.0474 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.439 0.103 0.103 0.0244 0.0244 0.0244 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.2 O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 2 4 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 82.436 61.8671 28.427 -7.85812 > -40.6348 -1.07477 -30.963 -8.59707 $$$$ 1SPH1-000-176 CONCORD 4.0.7 3D 1.00000 ... 71 73 0 0 1 0 1 94.0300 90.7733 102.9630 C 0 0 0 0 0 0 93.7513 90.1165 104.1674 C 0 0 0 0 0 0 93.5911 88.7257 104.1855 C 0 0 0 0 0 0 94.1485 90.0396 101.7768 C 0 0 0 0 0 0 93.9883 88.6489 101.7947 C 0 0 0 0 0 0 93.7096 87.9920 102.9992 C 0 0 0 0 0 0 93.5439 86.5885 103.0406 N 0 0 0 0 0 0 93.9722 86.6068 100.5303 C 0 0 0 0 0 0 94.1125 87.9283 100.5834 N 0 0 0 0 0 0 94.0880 86.0186 99.4564 O 0 0 0 0 0 0 94.1994 92.2434 102.9441 C 0 0 0 0 0 0 94.4443 92.8205 101.8857 O 0 0 0 0 0 0 93.6705 85.8286 101.7887 C 0 0 2 0 0 0 92.3919 85.0207 101.5725 C 0 0 2 0 0 0 92.6011 84.0329 100.4257 C 0 0 0 0 0 0 91.2451 85.9662 101.2265 C 0 0 0 0 0 0 91.8270 82.7495 100.7120 C 0 0 0 0 0 0 94.0774 94.9522 105.4658 C 0 0 0 0 0 0 94.0813 97.0008 106.8063 N 0 0 0 0 0 0 94.0868 92.9405 104.0712 N 0 0 0 0 0 0 94.2551 94.4006 104.0521 C 0 0 0 0 0 0 94.2523 96.4700 105.4462 C 0 0 0 0 0 0 92.6806 94.6078 105.9744 C 0 0 0 0 0 0 95.1221 94.3318 106.3890 C 0 0 0 0 0 0 93.2792 85.9696 104.1876 C 0 0 0 0 0 0 93.9648 84.8827 104.5303 N 0 0 0 0 0 0 92.3861 86.4093 104.9436 O 0 0 0 0 0 0 93.8403 84.3498 105.8353 C 0 0 0 0 0 0 93.5942 83.2954 108.4174 C 0 0 0 0 0 0 94.6981 84.7835 106.8531 C 0 0 0 0 0 0 92.8595 83.3889 106.1084 C 0 0 0 0 0 0 94.5750 84.2563 108.1442 C 0 0 0 0 0 0 92.7364 82.8618 107.3995 C 0 0 0 0 0 0 93.4736 82.7796 109.6809 O 0 0 0 0 0 0 92.4572 81.8007 109.9121 C 0 0 0 0 0 0 94.3141 88.4333 99.7322 H 0 0 0 0 0 0 93.6600 90.6825 105.0827 H 0 0 0 0 0 0 93.3760 88.2190 105.1147 H 0 0 0 0 0 0 94.3635 90.5463 100.8476 H 0 0 0 0 0 0 94.4336 85.0642 101.9189 H 0 0 0 0 0 0 92.1497 84.4746 102.4818 H 0 0 0 0 0 0 94.5743 84.4376 103.8591 H 0 0 0 0 0 0 93.8858 92.4666 104.9399 H 0 0 0 0 0 0 93.6608 83.8042 100.3329 H 0 0 0 0 0 0 92.2426 84.4733 99.4977 H 0 0 0 0 0 0 90.3280 85.3940 101.1027 H 0 0 0 0 0 0 91.1162 86.6890 102.0293 H 0 0 0 0 0 0 91.4736 86.4896 100.3005 H 0 0 0 0 0 0 95.2510 94.6463 103.6895 H 0 0 0 0 0 0 93.5103 94.8430 103.3939 H 0 0 0 0 0 0 91.9761 82.0461 99.8954 H 0 0 0 0 0 0 90.7674 82.9781 100.8048 H 0 0 0 0 0 0 92.1856 82.3091 101.6401 H 0 0 0 0 0 0 95.4548 85.5247 106.6423 H 0 0 0 0 0 0 95.2366 84.5909 108.9295 H 0 0 0 0 0 0 91.9797 82.1205 107.6102 H 0 0 0 0 0 0 92.1979 83.0543 105.3231 H 0 0 0 0 0 0 95.2482 96.7158 105.0836 H 0 0 0 0 0 0 93.5074 96.9125 104.7881 H 0 0 0 0 0 0 92.5541 95.0006 106.9811 H 0 0 0 0 0 0 92.5560 93.5271 105.9885 H 0 0 0 0 0 0 91.9356 95.0501 105.3163 H 0 0 0 0 0 0 94.9956 94.7246 107.3957 H 0 0 0 0 0 0 94.9976 93.2511 106.4030 H 0 0 0 0 0 0 96.1181 94.5775 106.0263 H 0 0 0 0 0 0 92.4849 81.4883 110.9541 H 0 0 0 0 0 0 91.4828 82.2296 109.6880 H 0 0 0 0 0 0 92.6306 80.9392 109.2706 H 0 0 0 0 0 0 94.1969 98.0040 106.7934 H 0 0 0 0 0 0 93.1568 96.7727 107.1429 H 0 0 0 0 0 0 94.8209 96.5617 107.4595 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 3 6 2 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 36 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 41 1 0 0 0 15 17 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 17 53 1 0 0 0 18 21 1 0 0 0 18 22 1 0 0 0 18 23 1 0 0 0 18 24 1 0 0 0 19 22 1 0 0 0 19 69 1 0 0 0 19 70 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 58 1 0 0 0 22 59 1 0 0 0 23 60 1 0 0 0 23 61 1 0 0 0 23 62 1 0 0 0 24 63 1 0 0 0 24 64 1 0 0 0 24 65 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 26 28 1 0 0 0 26 42 1 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 29 32 2 0 0 0 29 33 1 0 0 0 29 34 1 0 0 0 30 32 1 0 0 0 30 54 1 0 0 0 31 33 2 0 0 0 31 57 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 34 35 1 0 0 0 35 66 1 0 0 0 35 67 1 0 0 0 35 68 1 0 0 0 19 71 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.366 -0.0425 0.451 -0.131 -0.212 0.411 -0.215 0.289 0.0322 -0.0466 -0.0557 -0.0648 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.664 -0.0718 -0.153 0.364 0.141 -0.0618 -0.0618 -0.0618 -0.0618 -0.343 0.0432 0.447 0.0618 0.0618 0.0618 0.122 0.0369 0.454 0.439 0.0267 0.0267 0.0235 0.0235 0.0235 0.103 0.103 0.023 0.023 0.023 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.0529 0.0529 0.0529 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 N.am O.2 C.ar C.ar C.ar C.ar C.ar C.ar O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 1 1 1 8 8 1 1 1 1 2 8 4 2 2 2 2 2 2 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -10.6261 -3.16165 -0.522714 -6.94176 > -40.5889 -9.18676 -24.2983 -7.10378 $$$$ 1SPH1-000-385 CONCORD 4.0.7 3D 1.00000 ... 53 54 0 0 1 0 1 92.0548 91.8167 102.4798 C 0 0 0 0 0 0 92.7094 90.8188 103.2114 C 0 0 0 0 0 0 92.5681 89.4751 102.8445 C 0 0 0 0 0 0 91.2588 91.4711 101.3813 C 0 0 0 0 0 0 91.1173 90.1275 101.0144 C 0 0 0 0 0 0 91.7720 89.1295 101.7460 C 0 0 0 0 0 0 91.6433 87.7665 101.3933 N 0 0 0 0 0 0 90.1309 88.5466 99.4988 C 0 0 0 0 0 0 90.3076 89.8022 99.9006 N 0 0 0 0 0 0 89.4187 88.3069 98.5252 O 0 0 0 0 0 0 92.2043 93.2371 102.8677 C 0 0 0 0 0 0 91.6290 94.1140 102.2248 O 0 0 0 0 0 0 90.8048 87.4156 100.2380 C 0 0 2 0 0 0 89.7398 86.4201 100.6887 C 0 0 0 0 0 0 94.0222 95.0776 105.5173 C 0 0 0 0 0 0 95.0552 96.6415 107.0921 N 0 0 0 0 0 0 92.9605 93.5654 103.9113 N 0 0 0 0 0 0 93.1090 94.9762 104.2965 C 0 0 0 0 0 0 94.1766 96.5440 105.9178 C 0 0 0 0 0 0 93.4109 94.2955 106.6761 C 0 0 0 0 0 0 95.3916 94.4963 105.1776 C 0 0 0 0 0 0 92.2675 86.8224 102.0918 C 0 0 0 0 0 0 91.6666 86.2115 102.9742 O 0 0 0 0 0 0 93.7140 86.5006 101.8018 C 0 0 0 0 0 0 94.2939 87.5603 101.0364 O 0 0 0 0 0 0 95.6682 87.3102 100.7305 C 0 0 0 0 0 0 89.8495 90.5467 99.3947 H 0 0 0 0 0 0 93.3235 91.0855 104.0588 H 0 0 0 0 0 0 93.0731 88.7053 103.4089 H 0 0 0 0 0 0 90.7537 92.2410 100.8169 H 0 0 0 0 0 0 91.4032 86.8435 99.5322 H 0 0 0 0 0 0 89.1979 86.8289 101.5389 H 0 0 0 0 0 0 90.2159 85.4854 100.9774 H 0 0 0 0 0 0 89.0460 86.2361 99.8709 H 0 0 0 0 0 0 94.2562 86.3910 102.7386 H 0 0 0 0 0 0 93.7729 85.5718 101.2380 H 0 0 0 0 0 0 93.4328 92.8455 104.4391 H 0 0 0 0 0 0 93.5449 95.5340 103.4702 H 0 0 0 0 0 0 92.1326 95.3908 104.5387 H 0 0 0 0 0 0 96.0669 88.1391 100.1495 H 0 0 0 0 0 0 96.2331 87.2100 101.6548 H 0 0 0 0 0 0 95.7499 86.3910 100.1542 H 0 0 0 0 0 0 94.6124 97.1016 105.0915 H 0 0 0 0 0 0 93.2003 96.9585 106.1599 H 0 0 0 0 0 0 94.0612 94.3676 107.5454 H 0 0 0 0 0 0 93.3010 93.2513 106.3910 H 0 0 0 0 0 0 92.4345 94.7099 106.9183 H 0 0 0 0 0 0 96.0419 94.5683 106.0469 H 0 0 0 0 0 0 95.2818 93.4520 104.8925 H 0 0 0 0 0 0 95.8276 95.0538 104.3513 H 0 0 0 0 0 0 95.1572 97.6108 107.3569 H 0 0 0 0 0 0 94.6506 96.1237 107.8592 H 0 0 0 0 0 0 96.0244 96.2301 106.8517 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 6 2 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 27 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 16 53 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.45 -0.131 -0.212 0.411 -0.215 0.278 0.0115 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.41 -0.217 0.172 -0.369 0.0373 0.447 0.0618 0.0618 0.0618 0.122 0.03 0.03 0.03 0.0708 0.0708 0.439 0.103 0.103 0.0524 0.0524 0.0524 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.2 C.3 O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 4 1 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -36.1548 2.17004 -26.7401 -11.5847 > -40.5184 -5.02542 -26.3708 -9.12214 $$$$ 1SPH1-000-287 CONCORD 4.0.7 3D 1.00000 ... 50 51 0 0 1 0 1 90.7287 90.3090 101.6092 C 0 0 0 0 0 0 91.9531 89.6492 101.7687 C 0 0 0 0 0 0 92.0339 88.2659 101.5697 C 0 0 0 0 0 0 89.5853 89.5853 101.2507 C 0 0 0 0 0 0 89.6661 88.2020 101.0516 C 0 0 0 0 0 0 90.8905 87.5423 101.2111 C 0 0 0 0 0 0 90.9950 86.1460 101.0151 N 0 0 0 0 0 0 88.5043 86.1774 100.4856 C 0 0 0 0 0 0 88.4971 87.4917 100.6896 N 0 0 0 0 0 0 87.4657 85.5978 100.1720 O 0 0 0 0 0 0 90.6433 91.7715 101.8196 C 0 0 0 0 0 0 89.5675 92.3511 101.6795 O 0 0 0 0 0 0 89.7877 85.3967 100.6388 C 0 0 2 0 0 0 89.5653 84.2811 101.6560 C 0 0 0 0 0 0 93.0220 94.4528 102.7495 C 0 0 0 0 0 0 94.2589 96.4834 103.3326 N 0 0 0 0 0 0 91.7297 92.4588 102.1603 N 0 0 0 0 0 0 91.6447 93.9114 102.3693 C 0 0 0 0 0 0 92.9339 95.9626 102.9668 C 0 0 0 0 0 0 93.4955 93.7807 104.0351 C 0 0 0 0 0 0 94.0122 94.1574 101.6267 C 0 0 0 0 0 0 92.1608 85.5242 101.1680 C 0 0 0 0 0 0 92.7844 85.6636 102.1778 O 0 0 0 0 0 0 92.6395 84.7357 100.1824 O 0 0 0 0 0 0 93.8969 84.0877 100.3919 C 0 0 0 0 0 0 87.6300 87.9985 100.5828 H 0 0 0 0 0 0 92.8352 90.2075 102.0454 H 0 0 0 0 0 0 92.9786 87.7570 101.6928 H 0 0 0 0 0 0 88.6407 90.0943 101.1276 H 0 0 0 0 0 0 89.9834 84.8595 99.7132 H 0 0 0 0 0 0 89.3584 84.7159 102.6316 H 0 0 0 0 0 0 90.4580 83.6622 101.7165 H 0 0 0 0 0 0 88.7207 83.6697 101.3449 H 0 0 0 0 0 0 92.6129 91.9829 102.2753 H 0 0 0 0 0 0 91.3072 94.3907 101.4527 H 0 0 0 0 0 0 90.9386 94.1220 103.1698 H 0 0 0 0 0 0 94.1481 83.4919 99.5170 H 0 0 0 0 0 0 94.6686 84.8373 100.5542 H 0 0 0 0 0 0 93.8308 83.4410 101.2644 H 0 0 0 0 0 0 92.5963 96.4418 102.0502 H 0 0 0 0 0 0 92.2279 96.1732 103.7672 H 0 0 0 0 0 0 94.4763 94.1661 104.3058 H 0 0 0 0 0 0 93.5584 92.7056 103.8804 H 0 0 0 0 0 0 92.7895 93.9912 104.8357 H 0 0 0 0 0 0 94.9930 94.5429 101.8975 H 0 0 0 0 0 0 94.0752 93.0823 101.4720 H 0 0 0 0 0 0 93.6748 94.6366 100.7100 H 0 0 0 0 0 0 94.2006 97.4814 103.4762 H 0 0 0 0 0 0 94.5723 96.0385 104.1834 H 0 0 0 0 0 0 94.9597 96.2745 102.5378 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 6 2 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 26 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 16 50 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.359 -0.131 0.45 -0.131 -0.212 0.411 -0.215 0.276 0.0114 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.278 -0.499 -0.443 -0.0474 0.447 0.0618 0.0618 0.0618 0.121 0.03 0.03 0.03 0.439 0.103 0.103 0.0244 0.0244 0.0244 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.2 O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 4 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -5.37447 -7.91907 0.986355 1.55824 > -40.393 -6.13258 -25.2024 -9.05793 $$$$ 1SPH1-000-200 CONCORD 4.0.7 3D 1.00000 ... 62 64 0 0 1 0 1 90.5329 91.5403 100.9794 C 0 0 0 0 0 0 91.6628 90.8168 101.3790 C 0 0 0 0 0 0 91.6913 89.4249 101.2311 C 0 0 0 0 0 0 89.4315 90.8718 100.4319 C 0 0 0 0 0 0 89.4598 89.4800 100.2839 C 0 0 0 0 0 0 90.5899 88.7565 100.6836 C 0 0 0 0 0 0 90.6402 87.3506 100.5434 N 0 0 0 0 0 0 88.2963 87.5073 99.5599 C 0 0 0 0 0 0 88.3349 88.8261 99.7281 N 0 0 0 0 0 0 87.2986 86.9783 99.0727 O 0 0 0 0 0 0 90.5029 93.0116 101.1358 C 0 0 0 0 0 0 89.5100 93.6473 100.7847 O 0 0 0 0 0 0 89.4776 86.6596 99.9672 C 0 0 2 0 0 0 89.0019 85.5949 100.9514 C 0 0 0 0 0 0 92.8348 95.5818 102.4277 C 0 0 0 0 0 0 94.0692 97.5566 103.1823 N 0 0 0 0 0 0 91.5494 93.6466 101.6559 N 0 0 0 0 0 0 91.5195 95.1079 101.8113 C 0 0 0 0 0 0 92.8038 97.1008 102.5892 C 0 0 0 0 0 0 93.0203 94.9286 103.7943 C 0 0 0 0 0 0 93.9939 95.1908 101.5157 C 0 0 0 0 0 0 91.7162 86.6682 100.9247 C 0 0 0 0 0 0 92.2606 85.7730 100.1056 N 0 0 0 0 0 0 92.2158 86.8683 102.0529 O 0 0 0 0 0 0 94.5694 85.1602 100.5928 C 0 0 0 0 0 0 93.2057 84.8436 100.6008 C 0 0 0 0 0 0 95.5044 84.2407 101.0827 C 0 0 0 0 0 0 96.8389 84.5505 101.0749 O 0 0 0 0 0 0 93.7122 82.6878 101.5887 C 0 0 0 0 0 0 92.7771 83.6074 101.0988 C 0 0 0 0 0 0 95.0758 83.0044 101.5807 C 0 0 0 0 0 0 97.7566 83.5798 101.5853 C 0 0 0 0 0 0 87.5360 89.3782 99.4502 H 0 0 0 0 0 0 92.5126 91.3324 101.8014 H 0 0 0 0 0 0 92.5630 88.8669 101.5394 H 0 0 0 0 0 0 88.5598 91.4299 100.1236 H 0 0 0 0 0 0 89.8058 86.0802 99.1069 H 0 0 0 0 0 0 88.4923 86.0734 101.7850 H 0 0 0 0 0 0 89.8581 85.0355 101.3224 H 0 0 0 0 0 0 88.3159 84.9165 100.4482 H 0 0 0 0 0 0 91.9995 85.7565 99.1300 H 0 0 0 0 0 0 92.3645 93.1247 101.9442 H 0 0 0 0 0 0 91.3871 95.5737 100.8369 H 0 0 0 0 0 0 90.6929 95.3868 102.4615 H 0 0 0 0 0 0 93.3815 81.7342 101.9729 H 0 0 0 0 0 0 91.7251 83.3630 101.1049 H 0 0 0 0 0 0 94.9000 86.1139 100.2085 H 0 0 0 0 0 0 95.7972 82.2951 101.9586 H 0 0 0 0 0 0 92.6716 97.5665 101.6149 H 0 0 0 0 0 0 91.9774 97.3796 103.2395 H 0 0 0 0 0 0 93.9570 95.2661 104.2333 H 0 0 0 0 0 0 93.0425 93.8470 103.6794 H 0 0 0 0 0 0 92.1938 95.2075 104.4447 H 0 0 0 0 0 0 94.9306 95.5281 101.9546 H 0 0 0 0 0 0 94.0161 94.1091 101.4007 H 0 0 0 0 0 0 93.8617 95.6564 100.5411 H 0 0 0 0 0 0 98.7709 83.9667 101.5135 H 0 0 0 0 0 0 97.5211 83.3709 102.6268 H 0 0 0 0 0 0 97.6758 82.6637 101.0043 H 0 0 0 0 0 0 94.0487 98.5606 103.2890 H 0 0 0 0 0 0 94.1920 97.1243 104.0867 H 0 0 0 0 0 0 94.8895 97.2799 102.5366 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 6 2 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 33 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 60 1 0 0 0 16 61 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 26 1 0 0 0 23 41 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 25 47 1 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 31 2 0 0 0 28 32 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 31 48 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 16 62 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.366 -0.0431 0.45 -0.131 -0.212 0.411 -0.215 0.284 0.0117 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.664 -0.0718 -0.153 -0.0618 0.364 0.141 -0.343 -0.0618 -0.0618 -0.0618 0.0432 0.447 0.0618 0.0618 0.0618 0.122 0.0301 0.0301 0.0301 0.454 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.0529 0.0529 0.0529 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 N.am O.2 C.ar C.ar C.ar O.3 C.ar C.ar C.ar C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 8 4 2 2 2 12 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 81.1674 56.98 30.0552 -5.86793 > -40.3374 -6.25743 -33.48 -0.599923 $$$$ 1SPH1-000-291 CONCORD 4.0.7 3D 1.00000 ... 60 62 0 0 1 0 1 91.8725 91.9471 102.1413 C 0 0 0 0 0 0 92.4062 90.9111 102.9169 C 0 0 0 0 0 0 92.1412 89.5779 102.5820 C 0 0 0 0 0 0 91.0738 91.6498 101.0307 C 0 0 0 0 0 0 90.8087 90.3166 100.6957 C 0 0 0 0 0 0 91.3424 89.2806 101.4714 C 0 0 0 0 0 0 91.0876 87.9273 101.1515 N 0 0 0 0 0 0 89.7081 88.7974 99.1956 C 0 0 0 0 0 0 89.9987 90.0406 99.5688 N 0 0 0 0 0 0 89.0001 88.6009 98.2093 O 0 0 0 0 0 0 92.1527 93.3564 102.4955 C 0 0 0 0 0 0 91.6838 94.2667 101.8139 O 0 0 0 0 0 0 90.2475 87.6273 99.9831 C 0 0 2 0 0 0 89.0779 86.7554 100.4302 C 0 0 0 0 0 0 94.0779 95.0848 105.1448 C 0 0 0 0 0 0 95.2216 96.5844 106.7057 N 0 0 0 0 0 0 92.9116 93.6387 103.5505 N 0 0 0 0 0 0 93.1899 95.0386 103.9022 C 0 0 0 0 0 0 94.3673 96.5399 105.5104 C 0 0 0 0 0 0 93.3630 94.4009 106.3066 C 0 0 0 0 0 0 95.3908 94.3615 104.8588 C 0 0 0 0 0 0 91.5972 86.9470 101.8918 C 0 0 0 0 0 0 90.9217 86.4341 102.7826 O 0 0 0 0 0 0 93.7051 87.4273 100.8476 O 0 0 0 0 0 0 93.0051 86.4635 101.6388 C 0 0 0 0 0 0 95.0069 87.1619 100.5134 C 0 0 0 0 0 0 95.2990 86.4684 99.3328 C 0 0 0 0 0 0 96.0451 87.5840 101.3524 C 0 0 0 0 0 0 96.6294 86.1970 98.9912 C 0 0 0 0 0 0 97.3755 87.3126 101.0108 C 0 0 0 0 0 0 97.6675 86.6192 99.8302 C 0 0 0 0 0 0 89.6296 90.8116 99.0310 H 0 0 0 0 0 0 93.0224 91.1403 103.7738 H 0 0 0 0 0 0 92.5529 88.7786 103.1805 H 0 0 0 0 0 0 90.6620 92.4491 100.4323 H 0 0 0 0 0 0 90.8036 86.9786 99.3095 H 0 0 0 0 0 0 88.5594 87.2393 101.2553 H 0 0 0 0 0 0 89.4512 85.7864 100.7548 H 0 0 0 0 0 0 88.3889 86.6187 99.5992 H 0 0 0 0 0 0 93.5194 86.3312 102.5883 H 0 0 0 0 0 0 92.9727 85.5138 101.1086 H 0 0 0 0 0 0 93.2966 92.8914 104.1101 H 0 0 0 0 0 0 93.6996 95.5263 103.0739 H 0 0 0 0 0 0 92.2538 95.5544 104.1061 H 0 0 0 0 0 0 98.6939 86.4099 99.5666 H 0 0 0 0 0 0 98.1764 87.6382 101.6580 H 0 0 0 0 0 0 95.8199 88.1189 102.2631 H 0 0 0 0 0 0 94.4982 86.1427 98.6856 H 0 0 0 0 0 0 96.8547 85.6620 98.0805 H 0 0 0 0 0 0 94.8769 97.0275 104.6821 H 0 0 0 0 0 0 93.4313 97.0556 105.7143 H 0 0 0 0 0 0 93.9954 94.4338 107.1913 H 0 0 0 0 0 0 93.1571 93.3649 106.0463 H 0 0 0 0 0 0 92.4270 94.9166 106.5105 H 0 0 0 0 0 0 96.0231 94.3944 105.7435 H 0 0 0 0 0 0 95.1848 93.3254 104.5985 H 0 0 0 0 0 0 95.9006 94.8491 104.0304 H 0 0 0 0 0 0 95.4128 97.5461 106.9474 H 0 0 0 0 0 0 94.7485 96.1317 107.4746 H 0 0 0 0 0 0 96.1508 96.0726 106.5031 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 6 2 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 58 1 0 0 0 16 59 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 21 57 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 27 29 1 0 0 0 27 48 1 0 0 0 28 30 2 0 0 0 28 47 1 0 0 0 29 31 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 31 45 1 0 0 0 16 60 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.45 -0.131 -0.212 0.411 -0.215 0.278 0.0115 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.411 -0.217 -0.325 0.179 0.142 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.447 0.0618 0.0618 0.0618 0.122 0.03 0.03 0.03 0.0714 0.0714 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.2 O.3 C.3 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 4 12 1 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -40.2243 -7.47355 -25.3607 -7.39009 > -40.3064 -7.48217 -25.026 -7.79826 $$$$ 1SPH1-000-962 CONCORD 4.0.7 3D 1.00000 ... 52 53 0 0 1 0 1 92.5566 94.5875 102.7782 C 0 0 0 0 0 0 92.0146 93.2263 102.6589 N 0 0 0 0 0 0 92.4681 92.5975 101.4100 C 0 0 2 0 0 0 93.1121 93.6869 100.6621 N 0 0 0 0 0 0 92.8677 94.9778 101.3213 C 0 0 0 0 0 0 91.3184 91.9942 100.6389 C 0 0 0 0 0 0 90.3769 92.7019 100.2848 O 0 0 0 0 0 0 89.3378 88.0301 98.6361 N 0 0 0 0 0 0 91.3238 90.6976 100.3429 N 0 0 0 0 0 0 90.2047 90.1102 99.5923 C 0 0 0 0 0 0 90.4570 88.6173 99.3867 C 0 0 0 0 0 0 93.8171 93.5269 99.5457 C 0 0 0 0 0 0 94.3601 94.5819 98.9452 N 0 0 0 0 0 0 93.9693 92.3848 99.0608 O 0 0 0 0 0 0 95.1393 94.4052 97.7113 C 0 0 0 0 0 0 95.6471 95.7619 97.2315 C 0 0 0 0 0 0 91.2240 92.6445 103.5562 C 0 0 0 0 0 0 90.8312 93.3762 104.7812 C 0 0 0 0 0 0 89.6714 94.1604 104.7865 C 0 0 0 0 0 0 90.8194 91.4983 103.3682 O 0 0 0 0 0 0 89.2997 94.8526 105.9452 C 0 0 0 0 0 0 88.1648 95.6201 105.9505 O 0 0 0 0 0 0 91.6192 93.2843 105.9346 C 0 0 0 0 0 0 91.2475 93.9765 107.0934 C 0 0 0 0 0 0 90.0879 94.7607 107.0987 C 0 0 0 0 0 0 87.8255 96.3085 107.1569 C 0 0 0 0 0 0 93.4540 94.6041 103.3930 H 0 0 0 0 0 0 91.8312 95.2650 103.2235 H 0 0 0 0 0 0 92.0310 95.5026 100.8651 H 0 0 0 0 0 0 93.7413 95.6235 101.2626 H 0 0 0 0 0 0 93.1571 91.7771 101.5995 H 0 0 0 0 0 0 94.2372 95.5047 99.3370 H 0 0 0 0 0 0 91.8554 93.9057 107.9832 H 0 0 0 0 0 0 92.5139 92.6795 105.9306 H 0 0 0 0 0 0 89.0635 94.2313 103.8967 H 0 0 0 0 0 0 89.8010 95.2946 107.9926 H 0 0 0 0 0 0 92.0969 90.1164 100.6338 H 0 0 0 0 0 0 95.9855 93.7500 97.9075 H 0 0 0 0 0 0 94.5080 93.9622 96.9440 H 0 0 0 0 0 0 89.2813 90.2485 100.1509 H 0 0 0 0 0 0 90.1201 90.6003 98.6248 H 0 0 0 0 0 0 96.2237 95.6311 96.3183 H 0 0 0 0 0 0 94.8010 96.4170 97.0354 H 0 0 0 0 0 0 96.2785 96.2048 97.9989 H 0 0 0 0 0 0 86.9064 96.8712 107.0071 H 0 0 0 0 0 0 87.6823 95.5868 107.9584 H 0 0 0 0 0 0 88.6294 96.9915 107.4231 H 0 0 0 0 0 0 91.3803 88.4792 98.8282 H 0 0 0 0 0 0 90.5415 88.1272 100.3543 H 0 0 0 0 0 0 89.5045 87.0433 98.5003 H 0 0 0 0 0 0 88.4806 88.1583 99.1546 H 0 0 0 0 0 0 89.2538 88.5167 97.6756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 8 11 1 0 0 0 8 50 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 13 32 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 20 2 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 21 1 0 0 0 19 35 1 0 0 0 21 22 1 0 0 0 21 25 2 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 23 34 1 0 0 0 24 25 1 0 0 0 24 33 1 0 0 0 25 36 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 8 52 1 0 0 0 M END > 0.207 -0.0898 0.471 -0.03 0.213 0.516 -0.204 -0.331 -0.167 0.189 0.138 0.657 -0.121 -0.153 0.143 -0.00579 0.418 0.124 -0.0618 -0.214 0.141 -0.343 -0.0618 -0.0618 -0.0618 0.0432 0.109 0.109 0.109 0.109 0.209 0.445 0.0618 0.0618 0.0618 0.0618 0.439 0.102 0.102 0.108 0.108 0.029 0.029 0.029 0.0529 0.0529 0.0529 0.098 0.098 0.336 0.336 0.336 > C.3 N.am C.3 N.am C.3 C.2 O.2 N.3 N.am C.3 C.3 C.2 N.am O.2 C.3 C.3 C.2 C.ar C.ar O.2 C.ar O.3 C.ar C.ar C.ar C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H > 1 8 1 8 1 2 4 8 8 1 1 2 8 4 1 1 2 2 2 4 2 12 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -36.8164 -5.07422 -27.1905 -4.55171 > -40.2676 -3.11759 -31.369 -5.78092 $$$$ 1SPH1-000-200 CONCORD 4.0.7 3D 1.00000 ... 62 64 0 0 1 0 1 90.6153 90.9705 101.8750 C 0 0 0 0 0 0 91.8918 90.3959 101.8771 C 0 0 0 0 0 0 92.0450 89.0295 101.6134 C 0 0 0 0 0 0 89.4918 90.1787 101.6092 C 0 0 0 0 0 0 89.6448 88.8124 101.3455 C 0 0 0 0 0 0 90.9215 88.2378 101.3476 C 0 0 0 0 0 0 91.0992 86.8602 101.0840 N 0 0 0 0 0 0 88.5695 86.7294 100.8216 C 0 0 0 0 0 0 88.4948 88.0321 101.0797 N 0 0 0 0 0 0 87.5450 86.0875 100.5956 O 0 0 0 0 0 0 90.4535 92.4149 102.1537 C 0 0 0 0 0 0 89.3318 92.9198 102.1519 O 0 0 0 0 0 0 89.9121 86.0388 100.8063 C 0 0 2 0 0 0 89.8776 84.8762 101.7941 C 0 0 0 0 0 0 92.7304 95.2280 102.9381 C 0 0 0 0 0 0 93.8816 97.3217 103.4712 N 0 0 0 0 0 0 91.5210 93.1671 102.4061 N 0 0 0 0 0 0 91.3602 94.6017 102.6830 C 0 0 0 0 0 0 92.5635 96.7192 103.2258 C 0 0 0 0 0 0 93.3848 94.5486 104.1376 C 0 0 0 0 0 0 93.6114 95.0433 101.7059 C 0 0 0 0 0 0 92.3143 86.3195 101.0872 C 0 0 0 0 0 0 92.7005 85.5458 100.0768 N 0 0 0 0 0 0 93.0933 86.5384 102.0400 O 0 0 0 0 0 0 95.1075 85.2421 99.8374 C 0 0 0 0 0 0 93.8547 84.7373 100.2057 C 0 0 0 0 0 0 96.2494 84.4422 99.9649 C 0 0 0 0 0 0 97.4754 84.9361 99.6046 O 0 0 0 0 0 0 94.8857 82.6330 100.8289 C 0 0 0 0 0 0 93.7438 83.4329 100.7015 C 0 0 0 0 0 0 96.1385 83.1377 100.4607 C 0 0 0 0 0 0 98.6131 84.0823 99.7525 C 0 0 0 0 0 0 87.5887 88.4782 101.0860 H 0 0 0 0 0 0 92.7586 91.0067 102.0821 H 0 0 0 0 0 0 93.0297 88.5863 101.6150 H 0 0 0 0 0 0 88.5070 90.6219 101.6075 H 0 0 0 0 0 0 90.0428 85.5490 99.8437 H 0 0 0 0 0 0 89.5793 85.2419 102.7743 H 0 0 0 0 0 0 90.8662 84.4267 101.8599 H 0 0 0 0 0 0 89.1624 84.1309 101.4521 H 0 0 0 0 0 0 92.1700 85.5352 99.2173 H 0 0 0 0 0 0 92.4419 92.7526 102.4077 H 0 0 0 0 0 0 90.8936 95.0862 101.8278 H 0 0 0 0 0 0 90.7320 94.7336 103.5615 H 0 0 0 0 0 0 94.8001 81.6267 101.2115 H 0 0 0 0 0 0 92.7773 83.0434 100.9854 H 0 0 0 0 0 0 95.1931 86.2485 99.4548 H 0 0 0 0 0 0 97.0195 82.5207 100.5591 H 0 0 0 0 0 0 92.0969 97.2037 102.3707 H 0 0 0 0 0 0 91.9354 96.8510 104.1043 H 0 0 0 0 0 0 94.3605 94.9946 104.3191 H 0 0 0 0 0 0 93.5037 93.4868 103.9326 H 0 0 0 0 0 0 92.7566 94.6804 105.0162 H 0 0 0 0 0 0 94.5871 95.4892 101.8875 H 0 0 0 0 0 0 93.7303 93.9815 101.5010 H 0 0 0 0 0 0 93.1448 95.5276 100.8505 H 0 0 0 0 0 0 99.5074 84.6103 99.4281 H 0 0 0 0 0 0 98.7191 83.7974 100.7972 H 0 0 0 0 0 0 98.4783 83.1900 99.1451 H 0 0 0 0 0 0 93.7712 98.3074 103.6614 H 0 0 0 0 0 0 94.3147 96.8721 104.2651 H 0 0 0 0 0 0 94.5050 97.1910 102.5990 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 6 2 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 33 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 60 1 0 0 0 16 61 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 26 1 0 0 0 23 41 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 25 47 1 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 31 2 0 0 0 28 32 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 31 48 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 16 62 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.366 -0.0431 0.45 -0.131 -0.212 0.411 -0.215 0.284 0.0117 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.664 -0.0718 -0.153 -0.0618 0.364 0.141 -0.343 -0.0618 -0.0618 -0.0618 0.0432 0.447 0.0618 0.0618 0.0618 0.122 0.0301 0.0301 0.0301 0.454 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.0529 0.0529 0.0529 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 N.am O.2 C.ar C.ar C.ar O.3 C.ar C.ar C.ar C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 8 4 2 2 2 12 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -8.95796 -5.73525 1.40781 -4.63052 > -40.0564 -5.20276 -31.4693 -3.38432 $$$$ 1SPH1-000-878 CONCORD 4.0.7 3D 1.00000 ... 55 57 0 0 1 0 1 94.5822 87.4313 101.4047 C 0 0 0 0 0 0 93.1707 87.7990 101.5871 N 0 0 0 0 0 0 92.3215 86.5992 101.5963 C 0 0 2 0 0 0 93.2195 85.5096 101.1875 N 0 0 0 0 0 0 94.5076 86.0493 100.7292 C 0 0 0 0 0 0 91.1480 86.7383 100.6564 C 0 0 0 0 0 0 91.3399 86.9512 99.4604 O 0 0 0 0 0 0 86.3199 86.7371 100.0748 N 0 0 0 0 0 0 89.9067 86.6307 101.1218 N 0 0 0 0 0 0 88.7642 86.7661 100.2068 C 0 0 0 0 0 0 87.4623 86.6017 100.9898 C 0 0 0 0 0 0 93.8976 83.2055 100.7884 C 0 0 0 0 0 0 94.0425 82.7307 99.5652 N 0 0 0 0 0 0 94.9075 82.5376 101.6393 C 0 0 0 0 0 0 92.9098 84.2167 101.2266 C 0 0 0 0 0 0 95.0824 81.7933 99.5547 O 0 0 0 0 0 0 95.5914 81.7001 100.8480 C 0 0 0 0 0 0 91.8025 83.8614 101.6272 O 0 0 0 0 0 0 96.7256 80.8041 101.2853 C 0 0 0 0 0 0 92.7241 89.0441 101.7247 C 0 0 0 0 0 0 93.5784 90.0633 101.7021 N 0 0 0 0 0 0 91.5015 89.2565 101.8753 O 0 0 0 0 0 0 93.1032 91.3880 101.8485 C 0 0 0 0 0 0 92.1629 94.0095 102.1381 C 0 0 0 0 0 0 92.7350 92.1284 100.7189 C 0 0 0 0 0 0 93.0014 91.9584 103.1230 C 0 0 0 0 0 0 92.2649 93.4391 100.8635 C 0 0 0 0 0 0 92.5312 93.2691 103.2678 C 0 0 0 0 0 0 91.7030 95.2922 102.2799 O 0 0 0 0 0 0 91.6162 95.8322 103.6011 C 0 0 0 0 0 0 95.1043 87.3787 102.3578 H 0 0 0 0 0 0 95.1013 88.1518 100.7763 H 0 0 0 0 0 0 94.5367 86.1367 99.6453 H 0 0 0 0 0 0 95.3350 85.4134 101.0371 H 0 0 0 0 0 0 91.8908 86.4185 102.5789 H 0 0 0 0 0 0 95.0634 82.6951 102.6965 H 0 0 0 0 0 0 94.5662 89.8916 101.5805 H 0 0 0 0 0 0 89.7491 86.4559 102.1041 H 0 0 0 0 0 0 92.8135 91.6885 99.7356 H 0 0 0 0 0 0 91.9808 94.0103 99.9922 H 0 0 0 0 0 0 92.4527 93.7090 104.2509 H 0 0 0 0 0 0 93.2855 91.3873 103.9944 H 0 0 0 0 0 0 88.7864 87.7496 99.7423 H 0 0 0 0 0 0 88.8235 85.9998 99.4369 H 0 0 0 0 0 0 96.3269 79.8422 101.6006 H 0 0 0 0 0 0 97.2542 81.2675 102.1157 H 0 0 0 0 0 0 97.4127 80.6572 100.4546 H 0 0 0 0 0 0 87.4403 85.6182 101.4543 H 0 0 0 0 0 0 87.4031 87.3681 101.7598 H 0 0 0 0 0 0 91.2372 96.8509 103.5524 H 0 0 0 0 0 0 90.9417 95.2224 104.1985 H 0 0 0 0 0 0 92.6038 95.8341 104.0576 H 0 0 0 0 0 0 85.4593 86.6286 100.5922 H 0 0 0 0 0 0 86.3404 87.6503 99.6435 H 0 0 0 0 0 0 86.3787 85.9763 99.3105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 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 3 4 1 0 0 0 3 6 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 8 11 1 0 0 0 8 53 1 0 0 0 8 54 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 16 1 0 0 0 14 17 2 0 0 0 14 36 1 0 0 0 15 18 2 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 21 23 1 0 0 0 21 37 1 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 24 27 2 0 0 0 24 28 1 0 0 0 24 29 1 0 0 0 25 27 1 0 0 0 25 39 1 0 0 0 26 28 2 0 0 0 26 42 1 0 0 0 27 40 1 0 0 0 28 41 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 8 55 1 0 0 0 M END > 0.213 -0.0296 0.471 -0.0898 0.207 0.516 -0.204 -0.331 -0.167 0.189 0.138 0.124 0 -0.0618 0.418 0 -0.0441 -0.214 -0.0392 0.663 -0.0721 -0.153 0.364 0.141 -0.0618 -0.0618 -0.0618 -0.0618 -0.343 0.0432 0.109 0.109 0.109 0.109 0.209 0.0618 0.454 0.439 0.0618 0.0618 0.0618 0.0618 0.108 0.108 0.0278 0.0278 0.0278 0.098 0.098 0.0529 0.0529 0.0529 0.336 0.336 0.336 > C.3 N.am C.3 N.am C.3 C.2 O.2 N.3 N.am C.3 C.3 C.ar N.ar C.ar C.2 O.3 C.ar O.2 C.3 C.2 N.am O.2 C.ar C.ar C.ar C.ar C.ar C.ar O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H > 1 8 1 8 1 2 4 8 8 1 1 2 0 2 2 12 2 4 1 2 8 4 2 2 2 2 2 2 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 555.344 1.85343 -21.1393 574.63 > -39.783 -5.31159 -24.8547 -9.61672 $$$$ 1SPH1-000-490 CONCORD 4.0.7 3D 1.00000 ... 61 64 0 0 1 0 1 92.2140 88.2650 100.6712 C 0 0 0 0 0 0 93.2175 89.2379 100.5920 C 0 0 0 0 0 0 92.8944 90.5911 100.7476 C 0 0 0 0 0 0 90.8874 88.6454 100.9059 C 0 0 0 0 0 0 90.5642 89.9986 101.0614 C 0 0 0 0 0 0 91.5678 90.9715 100.9824 C 0 0 0 0 0 0 91.2640 92.3437 101.1365 N 0 0 0 0 0 0 88.8416 91.6256 101.4548 C 0 0 0 0 0 0 89.2165 90.3593 101.2980 N 0 0 0 0 0 0 87.6592 91.8964 101.6587 O 0 0 0 0 0 0 92.5556 86.8345 100.5065 C 0 0 0 0 0 0 91.6738 85.9796 100.5761 O 0 0 0 0 0 0 89.8675 92.7312 101.3826 C 0 0 2 0 0 0 89.4389 93.7296 100.3111 C 0 0 0 0 0 0 94.7459 84.8110 98.7185 C 0 0 0 0 0 0 95.1840 83.3459 98.5365 C 0 0 0 0 0 0 96.1622 82.9089 99.6426 C 0 0 1 0 0 0 95.5715 83.1501 101.0441 C 0 0 0 0 0 0 95.1335 84.6151 101.2262 C 0 0 0 0 0 0 94.1552 85.0522 100.1202 C 0 0 1 0 0 0 93.8160 86.4732 100.2836 N 0 0 0 0 0 0 96.5014 81.4880 99.4791 N 0 0 0 0 0 0 92.2214 93.2637 101.0604 C 0 0 0 0 0 0 92.4462 94.1929 102.1902 C 0 0 0 0 0 0 92.7602 93.6898 103.4585 C 0 0 0 0 0 0 92.9199 93.3426 100.0511 O 0 0 0 0 0 0 92.9728 94.5687 104.5272 C 0 0 0 0 0 0 93.2801 94.0764 105.7682 O 0 0 0 0 0 0 92.3449 95.5748 101.9909 C 0 0 0 0 0 0 92.5575 96.4538 103.0597 C 0 0 0 0 0 0 92.8716 95.9507 104.3278 C 0 0 0 0 0 0 93.4886 95.0123 106.8290 C 0 0 0 0 0 0 88.5173 89.6322 101.3493 H 0 0 0 0 0 0 94.2410 88.9444 100.4109 H 0 0 0 0 0 0 93.6686 91.3416 100.6866 H 0 0 0 0 0 0 90.1132 87.8949 100.9669 H 0 0 0 0 0 0 89.8221 93.3115 102.3016 H 0 0 0 0 0 0 90.3117 94.0553 99.7490 H 0 0 0 0 0 0 88.9700 94.5900 100.7839 H 0 0 0 0 0 0 88.7294 93.2551 99.6364 H 0 0 0 0 0 0 92.4795 97.5199 102.9059 H 0 0 0 0 0 0 92.1028 95.9630 101.0126 H 0 0 0 0 0 0 92.8383 92.6236 103.6122 H 0 0 0 0 0 0 93.0356 96.6286 105.1523 H 0 0 0 0 0 0 94.5400 87.1749 100.2264 H 0 0 0 0 0 0 93.2143 84.5157 100.2236 H 0 0 0 0 0 0 95.6019 85.4654 98.5681 H 0 0 0 0 0 0 94.0036 85.0628 97.9640 H 0 0 0 0 0 0 94.3081 82.7007 98.5531 H 0 0 0 0 0 0 95.6603 83.2277 97.5654 H 0 0 0 0 0 0 94.7155 82.4955 101.1946 H 0 0 0 0 0 0 96.3139 82.8983 101.7988 H 0 0 0 0 0 0 96.0094 85.2602 101.2096 H 0 0 0 0 0 0 94.6571 84.7333 102.1973 H 0 0 0 0 0 0 97.1030 83.4453 99.5390 H 0 0 0 0 0 0 93.7225 94.4752 107.7458 H 0 0 0 0 0 0 94.3158 95.6715 106.5738 H 0 0 0 0 0 0 92.5863 95.6025 106.9746 H 0 0 0 0 0 0 97.1623 81.2154 100.1926 H 0 0 0 0 0 0 96.9111 81.3423 98.5675 H 0 0 0 0 0 0 95.6060 80.8912 99.5709 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 6 2 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 33 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 45 1 0 0 0 22 59 1 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 23 26 2 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 27 1 0 0 0 25 43 1 0 0 0 27 28 1 0 0 0 27 31 2 0 0 0 28 32 1 0 0 0 29 30 2 0 0 0 29 42 1 0 0 0 30 31 1 0 0 0 30 41 1 0 0 0 31 44 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 22 61 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.104 0.45 -0.131 -0.212 0.411 -0.215 0.278 0.0115 0.0142 0.00591 0.0897 0.00591 0.0142 0.151 -0.178 -0.334 0.419 0.125 -0.0618 -0.214 0.141 -0.343 -0.0618 -0.0618 -0.0618 0.0432 0.447 0.0618 0.0618 0.0618 0.122 0.03 0.03 0.03 0.0618 0.0618 0.0618 0.0618 0.439 0.106 0.0331 0.0331 0.0325 0.0325 0.0325 0.0325 0.0331 0.0331 0.0953 0.0529 0.0529 0.0529 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 C.3 C.3 C.3 C.3 C.3 N.am N.3 C.2 C.ar C.ar O.2 C.ar O.3 C.ar C.ar C.ar C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 1 1 1 1 1 8 8 2 2 2 4 2 12 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -30.4803 1.71262 -20.1044 -12.0885 > -39.7355 -6.84185 -21.1991 -11.6945 $$$$ 1SPH1-000-200 CONCORD 4.0.7 3D 1.00000 ... 62 64 0 0 1 0 1 90.3007 91.5950 101.6753 C 0 0 0 0 0 0 91.5444 90.9639 101.7959 C 0 0 0 0 0 0 91.6523 89.5838 101.5872 C 0 0 0 0 0 0 89.1648 90.8460 101.3461 C 0 0 0 0 0 0 89.2725 89.4659 101.1374 C 0 0 0 0 0 0 90.5164 88.8347 101.2580 C 0 0 0 0 0 0 90.6483 87.4423 101.0517 N 0 0 0 0 0 0 88.1432 87.4167 100.5945 C 0 0 0 0 0 0 88.1108 88.7294 100.8057 N 0 0 0 0 0 0 87.1099 86.8141 100.3080 O 0 0 0 0 0 0 90.1867 93.0539 101.8959 C 0 0 0 0 0 0 89.0938 93.6085 101.7900 O 0 0 0 0 0 0 89.4486 86.6661 100.7064 C 0 0 2 0 0 0 89.2823 85.5409 101.7237 C 0 0 0 0 0 0 92.5272 95.7869 102.7708 C 0 0 0 0 0 0 93.7319 97.8437 103.3287 N 0 0 0 0 0 0 91.2660 93.7655 102.2086 N 0 0 0 0 0 0 91.1527 95.2146 102.4277 C 0 0 0 0 0 0 92.4096 97.2932 102.9986 C 0 0 0 0 0 0 93.0536 95.1204 104.0386 C 0 0 0 0 0 0 93.4912 95.5205 101.6184 C 0 0 0 0 0 0 91.8324 86.8478 101.1674 C 0 0 0 0 0 0 92.2584 86.0233 100.2150 N 0 0 0 0 0 0 92.5448 87.0641 102.1716 O 0 0 0 0 0 0 94.6596 85.6035 100.1759 C 0 0 0 0 0 0 93.3594 85.1686 100.4594 C 0 0 0 0 0 0 95.7488 84.7579 100.4176 C 0 0 0 0 0 0 97.0212 85.1834 100.1403 O 0 0 0 0 0 0 94.2378 83.0426 101.2264 C 0 0 0 0 0 0 93.1485 83.8883 100.9847 C 0 0 0 0 0 0 95.5379 83.4775 100.9430 C 0 0 0 0 0 0 98.1020 84.2849 100.4037 C 0 0 0 0 0 0 87.2291 89.2159 100.7267 H 0 0 0 0 0 0 92.4208 91.5417 102.0498 H 0 0 0 0 0 0 92.6118 89.0970 101.6802 H 0 0 0 0 0 0 88.2052 91.3327 101.2531 H 0 0 0 0 0 0 89.6300 86.1382 99.7727 H 0 0 0 0 0 0 88.9267 85.9531 102.6656 H 0 0 0 0 0 0 90.2404 85.0498 101.8811 H 0 0 0 0 0 0 88.5612 84.8172 101.3493 H 0 0 0 0 0 0 91.7962 86.0071 99.3170 H 0 0 0 0 0 0 92.1632 93.3103 102.2956 H 0 0 0 0 0 0 90.7773 95.6900 101.5238 H 0 0 0 0 0 0 90.4653 95.4047 103.2494 H 0 0 0 0 0 0 94.0750 82.0549 101.6317 H 0 0 0 0 0 0 92.1454 83.5527 101.2032 H 0 0 0 0 0 0 94.8223 86.5913 99.7705 H 0 0 0 0 0 0 96.3783 82.8252 101.1296 H 0 0 0 0 0 0 92.0343 97.7684 102.0948 H 0 0 0 0 0 0 91.7224 97.4832 103.8203 H 0 0 0 0 0 0 94.0324 95.5279 104.2829 H 0 0 0 0 0 0 93.1375 94.0479 103.8764 H 0 0 0 0 0 0 92.3663 95.3104 104.8604 H 0 0 0 0 0 0 94.4700 95.9280 101.8627 H 0 0 0 0 0 0 93.5750 94.4480 101.4562 H 0 0 0 0 0 0 93.1159 95.9957 100.7143 H 0 0 0 0 0 0 99.0429 84.7606 100.1349 H 0 0 0 0 0 0 98.1132 84.0316 101.4618 H 0 0 0 0 0 0 97.9724 83.3792 99.8152 H 0 0 0 0 0 0 93.6542 98.8393 103.4792 H 0 0 0 0 0 0 94.0804 97.4026 104.1677 H 0 0 0 0 0 0 94.4141 97.6553 102.5129 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 6 2 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 33 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 60 1 0 0 0 16 61 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 26 1 0 0 0 23 41 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 25 47 1 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 31 2 0 0 0 28 32 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 31 48 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 16 62 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.366 -0.0431 0.45 -0.131 -0.212 0.411 -0.215 0.284 0.0117 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.664 -0.0718 -0.153 -0.0618 0.364 0.141 -0.343 -0.0618 -0.0618 -0.0618 0.0432 0.447 0.0618 0.0618 0.0618 0.122 0.0301 0.0301 0.0301 0.454 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.0529 0.0529 0.0529 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 N.am O.2 C.ar C.ar C.ar O.3 C.ar C.ar C.ar C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 8 4 2 2 2 12 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 82.1937 -4.94791 91.895 -4.75338 > -39.5834 -7.21567 -29.4276 -2.94014 $$$$ 1SPH1-000-569 CONCORD 4.0.7 3D 1.00000 ... 60 62 0 0 1 0 1 92.4148 93.8893 102.9616 C 0 0 0 0 0 0 93.4574 92.9745 103.1508 C 0 0 0 0 0 0 93.3448 91.6716 102.6509 C 0 0 0 0 0 0 91.2596 93.5013 102.2725 C 0 0 0 0 0 0 91.1470 92.1986 101.7725 C 0 0 0 0 0 0 92.1896 91.2836 101.9618 C 0 0 0 0 0 0 92.0973 89.9630 101.4655 N 0 0 0 0 0 0 89.7987 90.6087 100.5792 C 0 0 0 0 0 0 89.9701 91.8292 101.0793 N 0 0 0 0 0 0 88.7601 90.3285 99.9832 O 0 0 0 0 0 0 92.5338 95.2666 103.4901 C 0 0 0 0 0 0 91.6177 96.0704 103.3238 O 0 0 0 0 0 0 90.8795 89.5670 100.7435 C 0 0 2 0 0 0 90.2794 88.3398 101.4278 C 0 0 2 0 0 0 89.5099 87.5097 100.4014 C 0 0 0 0 0 0 89.3296 88.7880 102.5347 C 0 0 0 0 0 0 88.9106 86.2839 101.0847 C 0 0 0 0 0 0 93.8897 96.9671 106.2028 C 0 0 0 0 0 0 94.0917 98.3791 106.7831 C 0 0 0 0 0 0 95.2871 99.0927 106.1250 C 0 0 1 0 0 0 95.1472 99.1287 104.5920 C 0 0 0 0 0 0 94.9450 97.7166 104.0116 C 0 0 0 0 0 0 93.7495 97.0030 104.6696 C 0 0 1 0 0 0 93.6313 95.6351 104.1448 N 0 0 0 0 0 0 95.4054 100.4608 106.6500 N 0 0 0 0 0 0 93.0907 89.0979 101.6481 C 0 0 0 0 0 0 93.5459 88.9326 102.7407 O 0 0 0 0 0 0 93.5850 88.4066 100.5992 O 0 0 0 0 0 0 94.6530 87.4878 100.8441 C 0 0 0 0 0 0 89.2370 92.5138 100.9604 H 0 0 0 0 0 0 94.3486 93.2737 103.6824 H 0 0 0 0 0 0 94.1492 90.9658 102.7969 H 0 0 0 0 0 0 90.4553 94.2071 102.1265 H 0 0 0 0 0 0 91.1606 89.1963 99.7602 H 0 0 0 0 0 0 91.0774 87.7372 101.8567 H 0 0 0 0 0 0 94.3835 94.9751 104.2812 H 0 0 0 0 0 0 90.1871 87.1901 99.6122 H 0 0 0 0 0 0 88.7119 88.1122 99.9726 H 0 0 0 0 0 0 89.6999 89.7094 102.9794 H 0 0 0 0 0 0 88.3400 88.9593 102.1163 H 0 0 0 0 0 0 89.2717 88.0148 103.2979 H 0 0 0 0 0 0 92.8223 97.5008 104.3933 H 0 0 0 0 0 0 94.7359 96.3400 106.4751 H 0 0 0 0 0 0 92.9974 96.5216 106.6382 H 0 0 0 0 0 0 93.1897 98.9674 106.6282 H 0 0 0 0 0 0 94.2581 98.3099 107.8561 H 0 0 0 0 0 0 94.3008 99.7559 104.3197 H 0 0 0 0 0 0 96.0393 99.5741 104.1567 H 0 0 0 0 0 0 95.8470 97.1284 104.1665 H 0 0 0 0 0 0 94.7786 97.7860 102.9386 H 0 0 0 0 0 0 96.2143 98.5951 106.4014 H 0 0 0 0 0 0 88.3626 85.6929 100.3539 H 0 0 0 0 0 0 88.2334 86.6036 101.8740 H 0 0 0 0 0 0 89.7086 85.6814 101.5135 H 0 0 0 0 0 0 94.9419 87.0102 99.9101 H 0 0 0 0 0 0 95.5054 88.0238 101.2561 H 0 0 0 0 0 0 94.3244 86.7301 101.5524 H 0 0 0 0 0 0 96.2060 100.9134 106.2327 H 0 0 0 0 0 0 95.5220 100.4277 107.6526 H 0 0 0 0 0 0 94.5114 101.0171 106.4097 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 6 2 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 30 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 35 1 0 0 0 15 17 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 52 1 0 0 0 17 53 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 36 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 25 60 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.359 -0.131 0.45 -0.131 -0.212 0.411 -0.215 0.281 0.0319 -0.0466 -0.0557 -0.0648 0.0142 0.00591 0.0897 0.00591 0.0142 0.151 -0.178 -0.334 0.278 -0.499 -0.443 -0.0474 0.447 0.0618 0.0618 0.0618 0.122 0.0369 0.439 0.0267 0.0267 0.0235 0.0235 0.0235 0.106 0.0331 0.0331 0.0325 0.0325 0.0325 0.0325 0.0331 0.0331 0.0953 0.023 0.023 0.023 0.0244 0.0244 0.0244 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 C.3 C.3 C.3 C.3 C.3 C.3 C.3 C.3 N.am N.3 C.2 O.2 O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 1 1 1 1 1 1 1 1 8 8 2 4 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 268.684 47.5408 171.701 49.4421 > -39.4207 -4.75103 -28.3363 -6.33335 $$$$ 1SPH1-000-052 CONCORD 4.0.7 3D 1.00000 ... 51 53 0 0 1 0 1 91.1899 91.6355 101.0319 C 0 0 0 0 0 0 92.1812 90.7975 101.5559 C 0 0 0 0 0 0 92.1529 89.4245 101.2839 C 0 0 0 0 0 0 90.1702 91.1006 100.2357 C 0 0 0 0 0 0 90.1418 89.7277 99.9636 C 0 0 0 0 0 0 91.1332 88.8896 100.4877 C 0 0 0 0 0 0 91.1239 87.5003 100.2258 N 0 0 0 0 0 0 89.0155 87.9161 98.8596 C 0 0 0 0 0 0 89.1015 89.2097 99.1565 N 0 0 0 0 0 0 88.0947 87.5068 98.1543 O 0 0 0 0 0 0 91.2200 93.0869 101.3195 C 0 0 0 0 0 0 90.3489 93.8233 100.8591 O 0 0 0 0 0 0 89.3353 85.8457 100.1674 C 0 0 0 0 0 0 87.8859 85.7481 99.7000 C 0 0 0 0 0 0 90.0484 86.9500 99.3885 C 0 0 2 0 0 0 93.4535 96.7978 103.5306 N 0 0 0 0 0 0 92.1888 93.5951 102.0759 N 0 0 0 0 0 0 92.2185 95.0367 102.3616 C 0 0 0 0 0 0 93.4236 95.3562 103.2449 C 0 0 0 0 0 0 92.0684 86.7086 100.7262 C 0 0 0 0 0 0 92.7690 85.8941 99.9091 O 0 0 0 0 0 0 92.3013 86.7187 101.9237 O 0 0 0 0 0 0 93.7322 85.0959 100.4679 C 0 0 0 0 0 0 93.4020 83.8131 100.9208 C 0 0 0 0 0 0 95.0465 85.5633 100.5862 C 0 0 0 0 0 0 94.3862 82.9974 101.4920 C 0 0 0 0 0 0 96.0308 84.7477 101.1574 C 0 0 0 0 0 0 95.7006 83.4649 101.6103 C 0 0 0 0 0 0 88.4021 89.8422 98.7944 H 0 0 0 0 0 0 92.9679 91.2101 102.1701 H 0 0 0 0 0 0 92.9177 88.7780 101.6882 H 0 0 0 0 0 0 89.4054 91.7471 99.8314 H 0 0 0 0 0 0 90.4942 86.4201 98.5495 H 0 0 0 0 0 0 89.8374 84.8964 99.9926 H 0 0 0 0 0 0 89.3587 86.0781 101.2300 H 0 0 0 0 0 0 92.9040 92.9905 102.4540 H 0 0 0 0 0 0 87.3781 84.9618 100.2546 H 0 0 0 0 0 0 87.3838 86.6974 99.8748 H 0 0 0 0 0 0 87.8623 85.5157 98.6374 H 0 0 0 0 0 0 92.2964 95.5901 101.4279 H 0 0 0 0 0 0 91.3045 95.3233 102.8776 H 0 0 0 0 0 0 96.4598 82.8356 102.0510 H 0 0 0 0 0 0 97.0446 85.1083 101.2487 H 0 0 0 0 0 0 95.3012 86.5530 100.2370 H 0 0 0 0 0 0 92.3881 83.4526 100.8296 H 0 0 0 0 0 0 94.1315 82.0078 101.8414 H 0 0 0 0 0 0 93.3457 94.8030 104.1785 H 0 0 0 0 0 0 94.3375 95.0698 102.7288 H 0 0 0 0 0 0 94.2501 97.0090 104.1145 H 0 0 0 0 0 0 93.5257 97.3114 102.6640 H 0 0 0 0 0 0 92.5463 97.0821 104.0430 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 6 2 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 15 1 0 0 0 9 29 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 33 1 0 0 0 16 19 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 26 1 0 0 0 24 45 1 0 0 0 25 27 2 0 0 0 25 44 1 0 0 0 26 28 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 42 1 0 0 0 16 51 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.359 -0.131 0.45 -0.131 -0.212 0.411 -0.215 0.0205 -0.0586 0.278 -0.331 -0.175 0.189 0.138 0.282 -0.41 -0.499 -0.0118 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.447 0.0618 0.0618 0.0618 0.122 0.0334 0.0334 0.439 0.0232 0.0232 0.0232 0.108 0.108 0.0618 0.0618 0.0618 0.0618 0.0618 0.098 0.098 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.2 O.3 O.2 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 2 12 4 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -39.3683 -3.1906 -28.2727 -7.90499 > -39.3683 -3.1906 -28.2727 -7.90499 $$$$ 1SPH1-000-199 CONCORD 4.0.7 3D 1.00000 ... 61 63 0 0 1 0 1 90.4331 90.7043 101.5561 C 0 0 0 0 0 0 91.6708 90.0614 101.6754 C 0 0 0 0 0 0 91.7651 88.6802 101.4666 C 0 0 0 0 0 0 89.2897 89.9663 101.2280 C 0 0 0 0 0 0 89.3839 88.5852 101.0192 C 0 0 0 0 0 0 90.6218 87.9422 101.1386 C 0 0 0 0 0 0 90.7400 86.5485 100.9320 N 0 0 0 0 0 0 88.2343 86.5471 100.4773 C 0 0 0 0 0 0 88.2148 87.8601 100.6885 N 0 0 0 0 0 0 87.1951 85.9544 100.1919 O 0 0 0 0 0 0 90.3334 92.1644 101.7768 C 0 0 0 0 0 0 89.2458 92.7293 101.6720 O 0 0 0 0 0 0 89.5326 85.7839 100.5879 C 0 0 2 0 0 0 89.3564 84.6603 101.6054 C 0 0 0 0 0 0 92.7010 94.8746 102.6495 C 0 0 0 0 0 0 93.9261 96.9197 103.2062 N 0 0 0 0 0 0 91.4198 92.8655 102.0885 N 0 0 0 0 0 0 91.3207 94.3156 102.3078 C 0 0 0 0 0 0 92.5982 96.3819 102.8774 C 0 0 0 0 0 0 93.2222 94.2030 103.9167 C 0 0 0 0 0 0 93.6612 94.5989 101.4961 C 0 0 0 0 0 0 91.9185 85.9427 101.0467 C 0 0 0 0 0 0 92.3356 85.1142 100.0937 N 0 0 0 0 0 0 92.6339 86.1520 102.0500 O 0 0 0 0 0 0 93.4285 84.2489 100.3370 C 0 0 0 0 0 0 94.7325 84.6712 100.0522 C 0 0 0 0 0 0 95.8139 83.8151 100.2930 C 0 0 0 0 0 0 94.2871 82.1145 101.1032 C 0 0 0 0 0 0 93.2058 82.9705 100.8625 C 0 0 0 0 0 0 95.5911 82.5367 100.8184 C 0 0 0 0 0 0 97.2204 84.2706 99.9859 C 0 0 0 0 0 0 87.3379 88.3551 100.6105 H 0 0 0 0 0 0 92.5529 90.6307 101.9285 H 0 0 0 0 0 0 92.7201 88.1841 101.5588 H 0 0 0 0 0 0 88.3347 90.4623 101.1360 H 0 0 0 0 0 0 89.7081 85.2543 99.6541 H 0 0 0 0 0 0 89.0059 85.0760 102.5476 H 0 0 0 0 0 0 90.3099 84.1601 101.7619 H 0 0 0 0 0 0 88.6281 83.9436 101.2317 H 0 0 0 0 0 0 91.8724 85.1024 99.1962 H 0 0 0 0 0 0 92.3127 92.4016 102.1746 H 0 0 0 0 0 0 90.9491 94.7945 101.4043 H 0 0 0 0 0 0 90.6360 94.5123 103.1301 H 0 0 0 0 0 0 94.1153 81.1283 101.5086 H 0 0 0 0 0 0 92.1998 82.6448 101.0821 H 0 0 0 0 0 0 94.9044 85.6573 99.6468 H 0 0 0 0 0 0 96.4253 81.8764 101.0042 H 0 0 0 0 0 0 92.2266 96.8609 101.9739 H 0 0 0 0 0 0 91.9136 96.5786 103.6998 H 0 0 0 0 0 0 94.2051 94.6010 104.1601 H 0 0 0 0 0 0 93.2956 93.1298 103.7545 H 0 0 0 0 0 0 92.5375 94.3995 104.7393 H 0 0 0 0 0 0 94.6442 94.9969 101.7395 H 0 0 0 0 0 0 93.7346 93.5256 101.3338 H 0 0 0 0 0 0 93.2896 95.0777 100.5925 H 0 0 0 0 0 0 97.6441 84.7558 100.8627 H 0 0 0 0 0 0 97.2007 84.9740 99.1561 H 0 0 0 0 0 0 97.8298 83.4101 99.7175 H 0 0 0 0 0 0 93.8581 97.9161 103.3569 H 0 0 0 0 0 0 94.2711 96.4752 104.0449 H 0 0 0 0 0 0 94.6056 96.7248 102.3898 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 6 2 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 59 1 0 0 0 16 60 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 25 1 0 0 0 23 40 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 30 2 0 0 0 27 31 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 30 47 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 16 61 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.366 -0.0431 0.45 -0.131 -0.212 0.411 -0.215 0.284 0.0117 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.664 -0.0718 -0.153 0.364 -0.0618 -0.0441 -0.0618 -0.0618 -0.0618 -0.0392 0.447 0.0618 0.0618 0.0618 0.122 0.0301 0.0301 0.0301 0.454 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.0278 0.0278 0.0278 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 N.am O.2 C.ar C.ar C.ar C.ar C.ar C.ar C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 8 4 2 2 2 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -7.19772 -10.2105 5.32526 -2.31249 > -39.245 -9.1652 -27.8564 -2.22342 $$$$ 1SPH1-000-203 CONCORD 4.0.7 3D 1.00000 ... 61 63 0 0 1 0 1 90.4668 90.6603 101.5658 C 0 0 0 0 0 0 91.7041 90.0166 101.6854 C 0 0 0 0 0 0 91.7978 88.6354 101.4765 C 0 0 0 0 0 0 89.3230 89.9228 101.2375 C 0 0 0 0 0 0 89.4166 88.5417 101.0288 C 0 0 0 0 0 0 90.6541 87.8979 101.1483 C 0 0 0 0 0 0 90.7717 86.5042 100.9418 N 0 0 0 0 0 0 88.2661 86.5040 100.4868 C 0 0 0 0 0 0 88.2472 87.8171 100.6980 N 0 0 0 0 0 0 87.2265 85.9120 100.2012 O 0 0 0 0 0 0 90.3678 92.1203 101.7865 C 0 0 0 0 0 0 89.2804 92.6859 101.6815 O 0 0 0 0 0 0 89.5639 85.7403 100.5976 C 0 0 2 0 0 0 89.3870 84.6167 101.6149 C 0 0 0 0 0 0 92.7365 94.8294 102.6596 C 0 0 0 0 0 0 93.9625 96.8738 103.2165 N 0 0 0 0 0 0 91.4544 92.8209 102.0984 N 0 0 0 0 0 0 91.3561 94.2710 102.3176 C 0 0 0 0 0 0 92.6345 96.3367 102.8875 C 0 0 0 0 0 0 93.2573 94.1575 103.9269 C 0 0 0 0 0 0 93.6968 94.5533 101.5063 C 0 0 0 0 0 0 97.2511 84.2232 99.9965 C 0 0 0 0 0 0 91.9498 85.8978 101.0566 C 0 0 0 0 0 0 95.8442 83.7683 100.3034 C 0 0 0 0 0 0 92.3667 85.0691 100.1037 N 0 0 0 0 0 0 92.6652 86.1068 102.0601 O 0 0 0 0 0 0 94.7634 84.6249 100.0626 C 0 0 0 0 0 0 97.7691 84.8160 101.0684 F 0 0 0 0 0 0 97.2276 85.0830 98.9821 F 0 0 0 0 0 0 97.9955 83.1710 99.6685 F 0 0 0 0 0 0 93.4591 84.2034 100.3471 C 0 0 0 0 0 0 95.6208 82.4901 100.8289 C 0 0 0 0 0 0 94.3166 82.0684 101.1135 C 0 0 0 0 0 0 93.2357 82.9251 100.8727 C 0 0 0 0 0 0 87.3704 88.3124 100.6197 H 0 0 0 0 0 0 92.5865 90.5855 101.9385 H 0 0 0 0 0 0 92.7524 88.1389 101.5688 H 0 0 0 0 0 0 88.3683 90.4193 101.1454 H 0 0 0 0 0 0 89.7392 85.2106 99.6637 H 0 0 0 0 0 0 89.0366 85.0326 102.5572 H 0 0 0 0 0 0 90.3403 84.1160 101.7716 H 0 0 0 0 0 0 88.6584 83.9005 101.2411 H 0 0 0 0 0 0 91.9035 85.0576 99.2062 H 0 0 0 0 0 0 92.3471 92.3566 102.1846 H 0 0 0 0 0 0 90.9847 94.7502 101.4141 H 0 0 0 0 0 0 90.6714 94.4680 103.1399 H 0 0 0 0 0 0 94.1441 81.0824 101.5189 H 0 0 0 0 0 0 92.2295 82.5997 101.0920 H 0 0 0 0 0 0 94.9358 85.6110 99.6571 H 0 0 0 0 0 0 96.4547 81.8293 101.0147 H 0 0 0 0 0 0 92.2633 96.8158 101.9839 H 0 0 0 0 0 0 91.9498 96.5337 103.7098 H 0 0 0 0 0 0 94.2404 94.5550 104.1704 H 0 0 0 0 0 0 93.3301 93.0841 103.7646 H 0 0 0 0 0 0 92.5726 94.3544 104.7493 H 0 0 0 0 0 0 94.6799 94.9507 101.7498 H 0 0 0 0 0 0 93.7697 93.4799 101.3440 H 0 0 0 0 0 0 93.3256 95.0323 100.6027 H 0 0 0 0 0 0 93.8951 97.8702 103.3671 H 0 0 0 0 0 0 94.3072 96.4292 104.0552 H 0 0 0 0 0 0 94.6420 96.6784 102.4001 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 3 6 2 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 35 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 59 1 0 0 0 16 60 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 56 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 22 24 1 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 22 30 1 0 0 0 23 25 1 0 0 0 23 26 2 0 0 0 24 27 2 0 0 0 24 32 1 0 0 0 25 31 1 0 0 0 25 43 1 0 0 0 27 31 1 0 0 0 27 49 1 0 0 0 31 34 2 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 33 34 1 0 0 0 33 47 1 0 0 0 34 48 1 0 0 0 16 61 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.366 -0.0431 0.45 -0.131 -0.212 0.411 -0.215 0.284 0.0117 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.418 0.664 0.0791 -0.0718 -0.153 -0.0618 -0.166 -0.166 -0.166 0.364 -0.0618 -0.0618 -0.0618 0.447 0.0618 0.0618 0.0618 0.122 0.0301 0.0301 0.0301 0.454 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.3 C.2 C.ar N.am O.2 C.ar F F F C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 1 2 2 8 4 2 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -7.2373 -10.2117 5.286 -2.31158 > -39.0209 -9.09626 -27.7103 -2.21433 $$$$ 1SPH1-000-210 CONCORD 4.0.7 3D 1.00000 ... 62 64 0 0 1 0 1 90.5783 91.6400 101.1552 C 0 0 0 0 0 0 91.7081 90.9165 101.5550 C 0 0 0 0 0 0 91.7364 89.5246 101.4071 C 0 0 0 0 0 0 89.4769 90.9716 100.6075 C 0 0 0 0 0 0 89.5051 89.5799 100.4596 C 0 0 0 0 0 0 90.6350 88.8564 100.8594 C 0 0 0 0 0 0 90.6852 87.4503 100.7193 N 0 0 0 0 0 0 88.3416 87.6074 99.7354 C 0 0 0 0 0 0 88.3802 88.9261 99.9036 N 0 0 0 0 0 0 87.3439 87.0784 99.2481 O 0 0 0 0 0 0 90.5484 93.1114 101.3116 C 0 0 0 0 0 0 89.5557 93.7471 100.9603 O 0 0 0 0 0 0 89.5228 86.7595 100.1429 C 0 0 2 0 0 0 89.0467 85.6949 101.1270 C 0 0 0 0 0 0 92.8803 95.6813 102.6039 C 0 0 0 0 0 0 94.1147 97.6560 103.3587 N 0 0 0 0 0 0 91.5948 93.7463 101.8320 N 0 0 0 0 0 0 91.5650 95.2077 101.9873 C 0 0 0 0 0 0 92.8494 97.2003 102.7654 C 0 0 0 0 0 0 93.0655 95.0282 103.9706 C 0 0 0 0 0 0 94.0396 95.2902 101.6920 C 0 0 0 0 0 0 91.7612 86.7679 101.1008 C 0 0 0 0 0 0 92.3055 85.8727 100.2817 N 0 0 0 0 0 0 92.2606 86.9679 102.2290 O 0 0 0 0 0 0 93.2505 84.9432 100.7771 C 0 0 0 0 0 0 95.1204 83.1038 101.7573 C 0 0 0 0 0 0 94.6142 85.2597 100.7693 C 0 0 0 0 0 0 92.8218 83.7070 101.2750 C 0 0 0 0 0 0 95.5492 84.3401 101.2594 C 0 0 0 0 0 0 93.7567 82.7872 101.7651 C 0 0 0 0 0 0 96.0353 82.2039 102.2369 O 0 0 0 0 0 0 95.5502 80.9544 102.7353 C 0 0 0 0 0 0 87.5814 89.4782 99.6255 H 0 0 0 0 0 0 92.5578 91.4320 101.9775 H 0 0 0 0 0 0 92.6080 88.9665 101.7156 H 0 0 0 0 0 0 88.6052 91.5298 100.2991 H 0 0 0 0 0 0 89.8511 86.1800 99.2827 H 0 0 0 0 0 0 88.5371 86.1735 101.9606 H 0 0 0 0 0 0 89.9028 85.1354 101.4982 H 0 0 0 0 0 0 88.3608 85.0165 100.6237 H 0 0 0 0 0 0 92.0446 85.8562 99.3061 H 0 0 0 0 0 0 92.4098 93.2243 102.1204 H 0 0 0 0 0 0 91.4330 95.6734 101.0129 H 0 0 0 0 0 0 90.7384 95.4867 102.6374 H 0 0 0 0 0 0 94.9450 86.2133 100.3851 H 0 0 0 0 0 0 96.6011 84.5843 101.2534 H 0 0 0 0 0 0 93.4258 81.8337 102.1492 H 0 0 0 0 0 0 91.7697 83.4628 101.2810 H 0 0 0 0 0 0 92.7174 97.6660 101.7911 H 0 0 0 0 0 0 92.0229 97.4793 103.4156 H 0 0 0 0 0 0 94.0021 95.3655 104.4098 H 0 0 0 0 0 0 93.0875 93.9465 103.8556 H 0 0 0 0 0 0 92.2389 95.3071 104.6208 H 0 0 0 0 0 0 94.9762 95.6274 102.1312 H 0 0 0 0 0 0 94.0616 94.2085 101.5771 H 0 0 0 0 0 0 93.9076 95.7558 100.7176 H 0 0 0 0 0 0 96.3881 80.3509 103.0783 H 0 0 0 0 0 0 94.8693 81.1344 103.5646 H 0 0 0 0 0 0 95.0243 80.4272 101.9421 H 0 0 0 0 0 0 94.0944 98.6601 103.4655 H 0 0 0 0 0 0 94.2374 97.2237 104.2633 H 0 0 0 0 0 0 94.9351 97.3792 102.7131 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 6 2 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 33 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 60 1 0 0 0 16 61 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 25 1 0 0 0 23 41 1 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 26 29 2 0 0 0 26 30 1 0 0 0 26 31 1 0 0 0 27 29 1 0 0 0 27 45 1 0 0 0 28 30 2 0 0 0 28 48 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 31 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 16 62 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.366 -0.0431 0.45 -0.131 -0.212 0.411 -0.215 0.284 0.0117 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.664 -0.0718 -0.153 0.364 0.141 -0.0618 -0.0618 -0.0618 -0.0618 -0.343 0.0432 0.447 0.0618 0.0618 0.0618 0.122 0.0301 0.0301 0.0301 0.454 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.0529 0.0529 0.0529 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 N.am O.2 C.ar C.ar C.ar C.ar C.ar C.ar O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 8 4 2 2 2 2 2 2 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 81.599 57.0095 30.6314 -6.04198 > -38.9948 -5.22908 -31.782 -1.98373 $$$$ 1SPH1-000-210 CONCORD 4.0.7 3D 1.00000 ... 62 64 0 0 1 0 1 90.3017 91.5950 101.6749 C 0 0 0 0 0 0 91.5454 90.9639 101.7955 C 0 0 0 0 0 0 91.6533 89.5838 101.5869 C 0 0 0 0 0 0 89.1658 90.8459 101.3457 C 0 0 0 0 0 0 89.2735 89.4659 101.1371 C 0 0 0 0 0 0 90.5174 88.8348 101.2576 C 0 0 0 0 0 0 90.6493 87.4423 101.0514 N 0 0 0 0 0 0 88.1442 87.4168 100.5940 C 0 0 0 0 0 0 88.1118 88.7295 100.8053 N 0 0 0 0 0 0 87.1110 86.8141 100.3076 O 0 0 0 0 0 0 90.1878 93.0540 101.8956 C 0 0 0 0 0 0 89.0949 93.6085 101.7896 O 0 0 0 0 0 0 89.4497 86.6661 100.7060 C 0 0 2 0 0 0 89.2832 85.5410 101.7233 C 0 0 0 0 0 0 92.5282 95.7869 102.7706 C 0 0 0 0 0 0 93.7329 97.8437 103.3285 N 0 0 0 0 0 0 91.2669 93.7656 102.2084 N 0 0 0 0 0 0 91.1537 95.2147 102.4275 C 0 0 0 0 0 0 92.4106 97.2932 102.9983 C 0 0 0 0 0 0 93.0546 95.1204 104.0384 C 0 0 0 0 0 0 93.4923 95.5206 101.6181 C 0 0 0 0 0 0 91.8334 86.8479 101.1672 C 0 0 0 0 0 0 92.2594 86.0234 100.2147 N 0 0 0 0 0 0 92.5458 87.0641 102.1713 O 0 0 0 0 0 0 93.3604 85.1687 100.4591 C 0 0 0 0 0 0 95.5390 83.4775 100.9428 C 0 0 0 0 0 0 94.6606 85.6035 100.1757 C 0 0 0 0 0 0 93.1495 83.8883 100.9844 C 0 0 0 0 0 0 95.7499 84.7580 100.4175 C 0 0 0 0 0 0 94.2387 83.0426 101.2262 C 0 0 0 0 0 0 96.6049 82.6500 101.1796 O 0 0 0 0 0 0 96.3404 81.3514 101.7166 C 0 0 0 0 0 0 87.2301 89.2159 100.7262 H 0 0 0 0 0 0 92.4218 91.5418 102.0495 H 0 0 0 0 0 0 92.6128 89.0970 101.6800 H 0 0 0 0 0 0 88.2062 91.3328 101.2527 H 0 0 0 0 0 0 89.6311 86.1382 99.7724 H 0 0 0 0 0 0 88.9278 85.9532 102.6652 H 0 0 0 0 0 0 90.2413 85.0500 101.8808 H 0 0 0 0 0 0 88.5622 84.8173 101.3489 H 0 0 0 0 0 0 91.7973 86.0072 99.3167 H 0 0 0 0 0 0 92.1642 93.3104 102.2954 H 0 0 0 0 0 0 90.7784 95.6900 101.5235 H 0 0 0 0 0 0 90.4663 95.4048 103.2491 H 0 0 0 0 0 0 94.8233 86.5913 99.7704 H 0 0 0 0 0 0 96.7529 85.0934 100.1989 H 0 0 0 0 0 0 94.0760 82.0550 101.6316 H 0 0 0 0 0 0 92.1464 83.5528 101.2030 H 0 0 0 0 0 0 92.0354 97.7685 102.0945 H 0 0 0 0 0 0 91.7233 97.4833 103.8200 H 0 0 0 0 0 0 94.0334 95.5279 104.2828 H 0 0 0 0 0 0 93.1384 94.0479 103.8762 H 0 0 0 0 0 0 92.3672 95.3104 104.8601 H 0 0 0 0 0 0 94.4710 95.9280 101.8624 H 0 0 0 0 0 0 93.5761 94.4480 101.4560 H 0 0 0 0 0 0 93.1170 95.9957 100.7142 H 0 0 0 0 0 0 97.2781 80.8157 101.8487 H 0 0 0 0 0 0 95.8412 81.4515 102.6783 H 0 0 0 0 0 0 95.7005 80.7991 101.0316 H 0 0 0 0 0 0 93.6553 98.8394 103.4790 H 0 0 0 0 0 0 94.0814 97.4026 104.1676 H 0 0 0 0 0 0 94.4151 97.6552 102.5127 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 6 2 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 33 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 60 1 0 0 0 16 61 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 25 1 0 0 0 23 41 1 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 26 29 2 0 0 0 26 30 1 0 0 0 26 31 1 0 0 0 27 29 1 0 0 0 27 45 1 0 0 0 28 30 2 0 0 0 28 48 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 31 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 16 62 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.366 -0.0431 0.45 -0.131 -0.212 0.411 -0.215 0.284 0.0117 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.664 -0.0718 -0.153 0.364 0.141 -0.0618 -0.0618 -0.0618 -0.0618 -0.343 0.0432 0.447 0.0618 0.0618 0.0618 0.122 0.0301 0.0301 0.0301 0.454 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.0529 0.0529 0.0529 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 N.am O.2 C.ar C.ar C.ar C.ar C.ar C.ar O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 8 4 2 2 2 2 2 2 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 81.1472 -5.61372 92.2655 -5.50453 > -38.9478 -7.09238 -28.7466 -3.10877 $$$$ 1SPH1-000-675 CONCORD 4.0.7 3D 1.00000 ... 72 76 0 0 1 0 1 94.4827 91.1936 103.1661 C 0 0 1 0 0 0 94.6748 90.5490 101.7810 C 0 0 1 0 0 0 96.1873 90.4890 101.4979 C 0 0 1 0 0 0 96.8086 91.0866 102.6887 N 0 0 0 0 0 0 95.8160 91.9400 103.3572 C 0 0 2 0 0 0 96.1419 92.1385 104.8181 C 0 0 0 0 0 0 96.4382 91.1721 105.5191 O 0 0 0 0 0 0 94.0927 89.1558 101.7762 C 0 0 0 0 0 0 94.4921 88.3253 100.9616 O 0 0 0 0 0 0 97.3671 87.3585 99.7829 N 0 0 0 0 0 0 96.6578 89.0716 101.2742 C 0 0 0 0 0 0 96.9496 88.6160 99.9830 C 0 0 0 0 0 0 97.5204 86.4966 100.7974 C 0 0 0 0 0 0 96.8081 88.1947 102.3551 C 0 0 0 0 0 0 97.2461 86.8870 102.1136 C 0 0 0 0 0 0 93.2953 92.1258 103.2032 C 0 0 0 0 0 0 92.2690 91.9153 104.1319 C 0 0 0 0 0 0 91.1680 92.7795 104.1663 C 0 0 0 0 0 0 91.0934 93.8540 103.2721 C 0 0 0 0 0 0 92.1198 94.0645 102.3434 C 0 0 0 0 0 0 93.2206 93.2003 102.3090 C 0 0 0 0 0 0 92.0467 95.1160 101.4683 O 0 0 0 0 0 0 93.1185 95.2909 100.5381 C 0 0 0 0 0 0 90.0162 94.6997 103.3056 O 0 0 0 0 0 0 88.9926 94.4450 104.2714 C 0 0 0 0 0 0 92.4032 87.9107 104.9197 C 0 0 0 0 0 0 91.0535 88.0964 104.5974 C 0 0 0 0 0 0 90.6981 88.6284 103.3521 C 0 0 0 0 0 0 91.6922 88.9750 102.4295 C 0 0 0 0 0 0 93.0419 88.7895 102.7517 C 0 0 0 0 0 0 93.3974 88.2574 103.9969 C 0 0 0 0 0 0 90.0239 87.7376 105.5532 C 0 0 0 0 0 0 89.2002 87.4504 106.3178 N 0 0 0 0 0 0 95.3321 95.6213 106.9601 N 0 0 0 0 0 0 96.1085 93.3582 105.3473 N 0 0 0 0 0 0 96.0331 94.4848 107.5746 C 0 0 0 0 0 0 96.8847 93.7255 106.5404 C 0 0 0 0 0 0 94.4693 95.1898 105.8506 C 0 0 0 0 0 0 95.2927 94.4436 104.7842 C 0 0 0 0 0 0 94.3096 90.4535 103.9445 H 0 0 0 0 0 0 96.4493 91.0316 100.5922 H 0 0 0 0 0 0 94.1773 91.1467 101.0200 H 0 0 0 0 0 0 95.7853 92.9377 102.9244 H 0 0 0 0 0 0 97.6010 91.6470 102.4093 H 0 0 0 0 0 0 92.3265 91.0863 104.8217 H 0 0 0 0 0 0 90.3763 92.6172 104.8828 H 0 0 0 0 0 0 94.0122 93.3625 101.5926 H 0 0 0 0 0 0 97.3704 86.1906 102.9296 H 0 0 0 0 0 0 97.8591 85.4906 100.5978 H 0 0 0 0 0 0 96.8374 89.2834 99.1415 H 0 0 0 0 0 0 96.5894 88.5221 103.3607 H 0 0 0 0 0 0 91.4179 89.3854 101.4689 H 0 0 0 0 0 0 89.6569 88.7715 103.1035 H 0 0 0 0 0 0 92.6775 87.5004 105.8803 H 0 0 0 0 0 0 94.4386 88.1142 104.2456 H 0 0 0 0 0 0 95.3062 93.8048 108.0137 H 0 0 0 0 0 0 96.6743 94.8449 108.3764 H 0 0 0 0 0 0 97.7308 94.3421 106.2443 H 0 0 0 0 0 0 97.2920 92.8256 106.9965 H 0 0 0 0 0 0 95.9396 95.1505 104.2687 H 0 0 0 0 0 0 94.6217 94.0364 104.0308 H 0 0 0 0 0 0 93.6901 94.5332 106.2319 H 0 0 0 0 0 0 93.9960 96.0596 105.4002 H 0 0 0 0 0 0 94.7727 96.0883 107.6594 H 0 0 0 0 0 0 88.2099 95.1948 104.1765 H 0 0 0 0 0 0 88.5709 93.4567 104.1008 H 0 0 0 0 0 0 89.4184 94.4899 105.2716 H 0 0 0 0 0 0 92.9196 96.1603 99.9148 H 0 0 0 0 0 0 94.0494 95.4394 101.0812 H 0 0 0 0 0 0 93.2019 94.4061 99.9103 H 0 0 0 0 0 0 97.1422 90.3104 103.3615 H 0 0 0 0 0 0 96.0745 96.2971 106.5620 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 40 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 44 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 14 2 0 0 0 12 50 1 0 0 0 13 15 2 0 0 0 13 49 1 0 0 0 14 15 1 0 0 0 14 51 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 68 1 0 0 0 23 69 1 0 0 0 23 70 1 0 0 0 24 25 1 0 0 0 25 65 1 0 0 0 25 66 1 0 0 0 25 67 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 31 55 1 0 0 0 32 33 3 0 0 0 34 36 1 0 0 0 34 38 1 0 0 0 34 64 1 0 0 0 35 37 1 0 0 0 35 39 1 0 0 0 36 37 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 37 58 1 0 0 0 37 59 1 0 0 0 38 39 1 0 0 0 38 62 1 0 0 0 38 63 1 0 0 0 39 60 1 0 0 0 39 61 1 0 0 0 4 71 1 0 0 0 34 72 1 0 0 0 M END > 0.0667 0.0918 0.128 -0.312 0.223 0.437 -0.213 0.174 -0.291 0 0.0293 -0.0618 -0.0618 -0.0618 -0.0618 -0.0291 -0.0618 -0.0618 0.141 0.141 -0.0618 -0.343 0.0432 -0.343 0.0432 -0.0618 0.089 -0.0618 -0.0618 0.0402 -0.0618 0.102 -0.191 -0.323 -0.157 0.139 0.191 0.139 0.191 0.0424 0.101 0.0452 0.111 0.338 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.0981 0.0981 0.108 0.108 0.108 0.108 0.0981 0.0981 0.337 0.0529 0.0529 0.0529 0.0529 0.0529 0.0529 0.338 0.337 > C.3 C.3 C.3 N.3 C.3 C.2 O.2 C.2 O.2 N.ar C.ar C.ar C.ar C.ar C.ar C.ar C.ar C.ar C.ar C.ar C.ar O.3 C.3 O.3 C.3 C.ar C.ar C.ar C.ar C.ar C.ar C.1 N.1 N.3 N.am C.3 C.3 C.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 1 1 1 8 1 2 4 2 4 0 2 2 2 2 2 2 2 2 2 2 2 12 1 12 1 2 2 2 2 2 2 2 0 8 8 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -38.9027 -3.74558 -23.1704 -11.9867 > -38.9027 -3.74558 -23.1704 -11.9867 $$$$ 1SPH1-000-990 CONCORD 4.0.7 3D 1.00000 ... 56 58 0 0 1 0 1 94.7929 90.3309 101.0304 C 0 0 0 0 0 0 93.3637 90.6702 101.0846 N 0 0 0 0 0 0 92.6730 89.4697 100.5920 C 0 0 1 0 0 0 93.4824 88.3134 101.0030 N 0 0 0 0 0 0 94.8188 88.8230 101.3416 C 0 0 0 0 0 0 91.2960 89.3791 101.2049 C 0 0 0 0 0 0 91.1656 89.3849 102.4279 O 0 0 0 0 0 0 86.4963 89.0281 100.5059 N 0 0 0 0 0 0 90.2241 89.2930 100.4223 N 0 0 0 0 0 0 88.8835 89.2047 101.0190 C 0 0 0 0 0 0 87.8369 89.1163 99.9092 C 0 0 0 0 0 0 93.0815 87.0465 101.0578 C 0 0 0 0 0 0 91.9310 86.7511 100.7385 O 0 0 0 0 0 0 93.3780 84.7026 101.4856 O 0 0 0 0 0 0 94.0386 85.9707 101.5122 C 0 0 0 0 0 0 94.0917 83.5974 101.8677 C 0 0 0 0 0 0 95.5504 81.3386 102.6485 C 0 0 0 0 0 0 96.4568 79.9348 103.1337 Cl 0 0 0 0 0 0 94.0962 83.1963 103.2088 C 0 0 0 0 0 0 94.8164 82.8691 100.9168 C 0 0 0 0 0 0 94.8256 82.0669 103.5993 C 0 0 0 0 0 0 95.5459 81.7397 101.3072 C 0 0 0 0 0 0 93.2060 94.3504 101.6998 C 0 0 0 0 0 0 92.6957 95.3837 102.4945 C 0 0 0 0 0 0 91.3163 95.4827 102.7133 C 0 0 0 0 0 0 90.4474 94.5483 102.1371 C 0 0 0 0 0 0 90.9578 93.5149 101.3425 C 0 0 0 0 0 0 92.3370 93.4159 101.1237 C 0 0 0 0 0 0 93.7756 96.5451 103.2105 Cl 0 0 0 0 0 0 90.6821 96.7671 103.7009 Cl 0 0 0 0 0 0 93.0079 92.0578 100.0793 S 0 0 0 0 0 0 92.0407 91.6946 99.0907 O 0 0 0 0 0 0 94.2056 92.4992 99.4349 O 0 0 0 0 0 0 95.2122 90.5396 100.0485 H 0 0 0 0 0 0 95.3619 90.8964 101.7655 H 0 0 0 0 0 0 95.0007 88.6778 102.4044 H 0 0 0 0 0 0 95.5597 88.3379 100.7096 H 0 0 0 0 0 0 92.5972 89.5034 99.5073 H 0 0 0 0 0 0 94.8985 85.9455 100.8461 H 0 0 0 0 0 0 94.3709 86.1853 102.5256 H 0 0 0 0 0 0 90.3311 89.2880 99.4180 H 0 0 0 0 0 0 90.2875 92.7941 100.8981 H 0 0 0 0 0 0 89.3834 94.6246 102.3059 H 0 0 0 0 0 0 94.2701 94.2739 101.5311 H 0 0 0 0 0 0 88.8233 88.3176 101.6459 H 0 0 0 0 0 0 88.6968 90.0895 101.6238 H 0 0 0 0 0 0 93.5371 83.7582 103.9424 H 0 0 0 0 0 0 94.8292 81.7574 104.6340 H 0 0 0 0 0 0 96.1049 81.1778 100.5737 H 0 0 0 0 0 0 94.8129 83.1785 99.8820 H 0 0 0 0 0 0 87.8972 90.0035 99.2824 H 0 0 0 0 0 0 88.0235 88.2315 99.3043 H 0 0 0 0 0 0 85.8046 88.9696 99.7725 H 0 0 0 0 0 0 86.4404 88.2045 101.0878 H 0 0 0 0 0 0 93.0484 90.9386 102.0821 H 0 0 0 0 0 0 86.3111 89.9064 101.1063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 8 11 1 0 0 0 8 53 1 0 0 0 8 54 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 51 1 0 0 0 11 52 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 19 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 21 2 0 0 0 17 22 1 0 0 0 19 21 1 0 0 0 19 47 1 0 0 0 20 22 2 0 0 0 20 50 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 31 1 0 0 0 31 32 2 0 0 0 31 33 2 0 0 0 2 55 1 0 0 0 8 56 1 0 0 0 M END > 0.168 -0.118 0.428 -0.0995 0.199 0.508 -0.205 -0.331 -0.168 0.189 0.138 0.409 -0.217 -0.325 0.178 0.142 0.0804 -0.0804 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.0804 0.0804 -0.0618 -0.0618 0.206 -0.0804 -0.0804 0.136 -0.119 -0.119 0.1 0.1 0.108 0.108 0.199 0.0713 0.0713 0.439 0.0618 0.0618 0.0618 0.108 0.108 0.0618 0.0618 0.0618 0.0618 0.098 0.098 0.336 0.336 0.38 0.336 > C.3 N.3 C.3 N.am C.3 C.2 O.2 N.3 N.am C.3 C.3 C.2 O.2 O.3 C.3 C.ar C.ar Cl C.ar C.ar C.ar C.ar C.ar C.ar C.ar C.ar C.ar C.ar Cl Cl S.o2 O.2 O.2 H H H H H H H H H H H H H H H H H H H H H H H > 1 8 1 8 1 2 4 8 8 1 1 2 4 12 1 2 2 0 2 2 2 2 2 2 2 2 2 2 0 0 0 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -38.8492 -6.02952 -20.7394 -12.0802 > -38.8805 -5.98203 -20.8062 -12.0922 $$$$ 1SPH1-000-814 CONCORD 4.0.7 3D 1.00000 ... 56 58 0 0 1 0 1 94.7929 90.3306 101.0304 C 0 0 0 0 0 0 93.3636 90.6699 101.0844 N 0 0 0 0 0 0 92.6730 89.4694 100.5919 C 0 0 1 0 0 0 93.4824 88.3130 101.0029 N 0 0 0 0 0 0 94.8188 88.8227 101.3415 C 0 0 0 0 0 0 91.2960 89.3789 101.2049 C 0 0 0 0 0 0 91.1656 89.3846 102.4279 O 0 0 0 0 0 0 86.4962 89.0278 100.5058 N 0 0 0 0 0 0 90.2241 89.2926 100.4222 N 0 0 0 0 0 0 88.8835 89.2045 101.0190 C 0 0 0 0 0 0 87.8369 89.1160 99.9091 C 0 0 0 0 0 0 93.0814 87.0462 101.0578 C 0 0 0 0 0 0 91.9309 86.7509 100.7385 O 0 0 0 0 0 0 93.3778 84.7023 101.4856 O 0 0 0 0 0 0 94.0385 85.9703 101.5122 C 0 0 0 0 0 0 94.0915 83.5971 101.8676 C 0 0 0 0 0 0 95.5503 81.3382 102.6484 C 0 0 0 0 0 0 96.4567 79.9345 103.1335 Cl 0 0 0 0 0 0 94.0961 83.1960 103.2088 C 0 0 0 0 0 0 94.8163 82.8688 100.9167 C 0 0 0 0 0 0 94.8256 82.0665 103.5993 C 0 0 0 0 0 0 95.5456 81.7394 101.3071 C 0 0 0 0 0 0 92.3370 93.4156 101.1237 C 0 0 0 0 0 0 93.2060 94.3501 101.6997 C 0 0 0 0 0 0 90.9579 93.5146 101.3423 C 0 0 0 0 0 0 91.3164 95.4825 102.7131 C 0 0 0 0 0 0 90.4475 94.5481 102.1370 C 0 0 0 0 0 0 92.6957 95.3834 102.4944 C 0 0 0 0 0 0 90.8243 96.4790 103.4794 F 0 0 0 0 0 0 93.0078 92.0574 100.0792 S 0 0 0 0 0 0 92.0406 91.6943 99.0907 O 0 0 0 0 0 0 94.2056 92.4989 99.4348 O 0 0 0 0 0 0 95.2122 90.5392 100.0484 H 0 0 0 0 0 0 95.3618 90.8961 101.7654 H 0 0 0 0 0 0 95.0007 88.6775 102.4043 H 0 0 0 0 0 0 95.5598 88.3376 100.7095 H 0 0 0 0 0 0 92.5972 89.5031 99.5073 H 0 0 0 0 0 0 94.8985 85.9452 100.8461 H 0 0 0 0 0 0 94.3708 86.1850 102.5255 H 0 0 0 0 0 0 90.3311 89.2877 99.4180 H 0 0 0 0 0 0 94.2701 94.2736 101.5310 H 0 0 0 0 0 0 93.3661 96.1044 102.9388 H 0 0 0 0 0 0 89.3835 94.6244 102.3057 H 0 0 0 0 0 0 90.2875 92.7938 100.8980 H 0 0 0 0 0 0 88.8232 88.3174 101.6458 H 0 0 0 0 0 0 88.6968 90.0892 101.6237 H 0 0 0 0 0 0 93.5371 83.7579 103.9423 H 0 0 0 0 0 0 94.8291 81.7571 104.6339 H 0 0 0 0 0 0 96.1047 81.1775 100.5735 H 0 0 0 0 0 0 94.8128 83.1782 99.8819 H 0 0 0 0 0 0 87.8972 90.0033 99.2822 H 0 0 0 0 0 0 88.0236 88.2312 99.3042 H 0 0 0 0 0 0 85.8045 88.9693 99.7723 H 0 0 0 0 0 0 86.4403 88.2043 101.0878 H 0 0 0 0 0 0 93.0482 90.9383 102.0819 H 0 0 0 0 0 0 86.3108 89.9062 101.1062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 8 11 1 0 0 0 8 53 1 0 0 0 8 54 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 51 1 0 0 0 11 52 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 19 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 21 2 0 0 0 17 22 1 0 0 0 19 21 1 0 0 0 19 47 1 0 0 0 20 22 2 0 0 0 20 50 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 23 30 1 0 0 0 24 28 1 0 0 0 24 41 1 0 0 0 25 27 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 27 43 1 0 0 0 28 42 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 2 55 1 0 0 0 8 56 1 0 0 0 M END > 0.168 -0.118 0.428 -0.0995 0.199 0.508 -0.205 -0.331 -0.168 0.189 0.138 0.409 -0.217 -0.325 0.178 0.142 0.0804 -0.0804 -0.0618 -0.0618 -0.0618 -0.0618 0.206 -0.0618 -0.0618 0.199 -0.0618 -0.0618 -0.199 0.136 -0.119 -0.119 0.1 0.1 0.108 0.108 0.199 0.0713 0.0713 0.439 0.0618 0.0618 0.0618 0.0618 0.108 0.108 0.0618 0.0618 0.0618 0.0618 0.098 0.098 0.336 0.336 0.38 0.336 > C.3 N.3 C.3 N.am C.3 C.2 O.2 N.3 N.am C.3 C.3 C.2 O.2 O.3 C.3 C.ar C.ar Cl C.ar C.ar C.ar C.ar C.ar C.ar C.ar C.ar C.ar C.ar F S.o2 O.2 O.2 H H H H H H H H H H H H H H H H H H H H H H H H > 1 8 1 8 1 2 4 8 8 1 1 2 4 12 1 2 2 0 2 2 2 2 2 2 2 2 2 2 0 0 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -38.8471 -6.03092 -20.7376 -12.0785 > -38.8774 -5.97879 -20.8076 -12.091 $$$$ 1SPH1-000-595 CONCORD 4.0.7 3D 1.00000 ... 60 62 0 0 1 0 1 92.5386 93.8958 102.9779 C 0 0 0 0 0 0 93.5926 92.9934 103.1639 C 0 0 0 0 0 0 93.4958 91.6907 102.6604 C 0 0 0 0 0 0 91.3879 93.4956 102.2884 C 0 0 0 0 0 0 91.2910 92.1929 101.7849 C 0 0 0 0 0 0 92.3450 91.2904 101.9709 C 0 0 0 0 0 0 92.2686 89.9702 101.4709 N 0 0 0 0 0 0 89.9618 90.5899 100.5879 C 0 0 0 0 0 0 90.1184 91.8110 101.0913 N 0 0 0 0 0 0 88.9263 90.2985 99.9916 O 0 0 0 0 0 0 92.6410 95.2729 103.5103 C 0 0 0 0 0 0 91.7149 96.0659 103.3468 O 0 0 0 0 0 0 91.0554 89.5612 100.7486 C 0 0 2 0 0 0 90.4711 88.3247 101.4297 C 0 0 0 0 0 0 89.6692 87.5140 100.4125 C 0 0 0 0 0 0 90.4135 86.2209 100.0921 C 0 0 0 0 0 0 88.2985 87.1809 100.9946 C 0 0 0 0 0 0 93.9773 96.9825 106.2269 C 0 0 0 0 0 0 94.1623 98.3952 106.8111 C 0 0 0 0 0 0 95.3484 99.1254 106.1544 C 0 0 1 0 0 0 95.2069 99.1640 104.6215 C 0 0 0 0 0 0 95.0219 97.7513 104.0373 C 0 0 0 0 0 0 93.8359 97.0210 104.6940 C 0 0 1 0 0 0 93.7342 95.6532 104.1652 N 0 0 0 0 0 0 95.4500 100.4933 106.6832 N 0 0 0 0 0 0 93.2729 89.1169 101.6504 C 0 0 0 0 0 0 93.7570 88.9836 102.7349 O 0 0 0 0 0 0 93.7453 88.4015 100.6077 O 0 0 0 0 0 0 94.8260 87.4967 100.8489 C 0 0 0 0 0 0 89.3768 92.4869 100.9749 H 0 0 0 0 0 0 94.4803 93.3022 103.6959 H 0 0 0 0 0 0 94.3089 90.9945 102.8039 H 0 0 0 0 0 0 90.5747 94.1917 102.1449 H 0 0 0 0 0 0 91.3405 89.1967 99.7640 H 0 0 0 0 0 0 91.2789 87.7127 101.8254 H 0 0 0 0 0 0 89.8180 88.6333 102.2433 H 0 0 0 0 0 0 94.4946 95.0021 104.2994 H 0 0 0 0 0 0 89.5449 88.0961 99.5018 H 0 0 0 0 0 0 92.9024 97.5080 104.4196 H 0 0 0 0 0 0 94.8314 96.3651 106.4969 H 0 0 0 0 0 0 93.0910 96.5247 106.6616 H 0 0 0 0 0 0 93.2529 98.9728 106.6584 H 0 0 0 0 0 0 94.3302 98.3250 107.8838 H 0 0 0 0 0 0 94.3528 99.7815 104.3515 H 0 0 0 0 0 0 96.0933 99.6216 104.1869 H 0 0 0 0 0 0 95.9312 97.1738 104.1900 H 0 0 0 0 0 0 94.8539 97.8215 102.9645 H 0 0 0 0 0 0 96.2817 98.6386 106.4288 H 0 0 0 0 0 0 89.8425 85.6438 99.3679 H 0 0 0 0 0 0 91.3908 86.4584 99.6772 H 0 0 0 0 0 0 90.5379 85.6389 101.0028 H 0 0 0 0 0 0 87.7275 86.6037 100.2703 H 0 0 0 0 0 0 87.7678 88.1029 101.2230 H 0 0 0 0 0 0 88.4227 86.5988 101.9053 H 0 0 0 0 0 0 95.0945 86.9966 99.9207 H 0 0 0 0 0 0 95.6847 88.0493 101.2247 H 0 0 0 0 0 0 94.5212 86.7558 101.5850 H 0 0 0 0 0 0 96.2447 100.9571 106.2666 H 0 0 0 0 0 0 95.5678 100.4588 107.6856 H 0 0 0 0 0 0 94.5491 101.0392 106.4450 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 6 2 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 30 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 38 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 52 1 0 0 0 17 53 1 0 0 0 17 54 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 37 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 25 60 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.359 -0.131 0.45 -0.131 -0.212 0.411 -0.215 0.279 0.0256 -0.04 -0.0624 -0.0624 0.0142 0.00591 0.0897 0.00591 0.0142 0.151 -0.178 -0.334 0.278 -0.499 -0.443 -0.0474 0.447 0.0618 0.0618 0.0618 0.122 0.0339 0.0339 0.439 0.0298 0.106 0.0331 0.0331 0.0325 0.0325 0.0325 0.0325 0.0331 0.0331 0.0953 0.0232 0.0232 0.0232 0.0232 0.0232 0.0232 0.0244 0.0244 0.0244 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 C.3 C.3 C.3 C.3 C.3 C.3 C.3 C.3 N.am N.3 C.2 O.2 O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 1 1 1 1 1 1 1 1 8 8 2 4 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 207.996 44.686 116.023 47.287 > -38.68 -3.42418 -28.4645 -6.79128 $$$$ 1SPH1-000-522 CONCORD 4.0.7 3D 1.00000 ... 48 50 0 0 1 0 1 91.1899 91.6356 101.0322 C 0 0 0 0 0 0 92.1812 90.7974 101.5564 C 0 0 0 0 0 0 92.1527 89.4245 101.2844 C 0 0 0 0 0 0 90.1703 91.1007 100.2360 C 0 0 0 0 0 0 90.1417 89.7277 99.9639 C 0 0 0 0 0 0 91.1331 88.8896 100.4882 C 0 0 0 0 0 0 91.1238 87.5003 100.2262 N 0 0 0 0 0 0 89.0154 87.9161 98.8599 C 0 0 0 0 0 0 89.1014 89.2098 99.1568 N 0 0 0 0 0 0 88.0948 87.5069 98.1545 O 0 0 0 0 0 0 91.2200 93.0869 101.3199 C 0 0 0 0 0 0 90.3489 93.8234 100.8592 O 0 0 0 0 0 0 90.0482 86.9500 99.3889 C 0 0 2 0 0 0 89.3359 85.8472 100.1667 C 0 0 0 0 0 0 93.4535 96.7978 103.5310 N 0 0 0 0 0 0 92.1888 93.5951 102.0763 N 0 0 0 0 0 0 92.2186 95.0367 102.3619 C 0 0 0 0 0 0 93.4236 95.3561 103.2453 C 0 0 0 0 0 0 92.0681 86.7087 100.7267 C 0 0 0 0 0 0 92.7691 85.8943 99.9095 O 0 0 0 0 0 0 92.3007 86.7184 101.9243 O 0 0 0 0 0 0 93.7322 85.0961 100.4686 C 0 0 0 0 0 0 93.4020 83.8131 100.9210 C 0 0 0 0 0 0 95.0464 85.5636 100.5873 C 0 0 0 0 0 0 94.3862 82.9974 101.4923 C 0 0 0 0 0 0 96.0306 84.7479 101.1586 C 0 0 0 0 0 0 95.7004 83.4650 101.6111 C 0 0 0 0 0 0 88.4021 89.8422 98.7946 H 0 0 0 0 0 0 92.9678 91.2101 102.1707 H 0 0 0 0 0 0 92.9175 88.7779 101.6887 H 0 0 0 0 0 0 89.4055 91.7472 99.8317 H 0 0 0 0 0 0 90.4941 86.4202 98.5499 H 0 0 0 0 0 0 88.8488 86.2759 101.0400 H 0 0 0 0 0 0 90.0614 85.1016 100.4855 H 0 0 0 0 0 0 88.5897 85.3776 99.5291 H 0 0 0 0 0 0 92.9038 92.9905 102.4544 H 0 0 0 0 0 0 92.2965 95.5900 101.4283 H 0 0 0 0 0 0 91.3045 95.3233 102.8779 H 0 0 0 0 0 0 96.4595 82.8357 102.0517 H 0 0 0 0 0 0 97.0444 85.1085 101.2502 H 0 0 0 0 0 0 95.3011 86.5534 100.2383 H 0 0 0 0 0 0 92.3881 83.4526 100.8294 H 0 0 0 0 0 0 94.1314 82.0077 101.8413 H 0 0 0 0 0 0 93.3456 94.8030 104.1789 H 0 0 0 0 0 0 94.3376 95.0697 102.7293 H 0 0 0 0 0 0 94.2501 97.0090 104.1149 H 0 0 0 0 0 0 93.5259 97.3113 102.6644 H 0 0 0 0 0 0 92.5463 97.0819 104.0434 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 6 2 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 28 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 18 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 25 1 0 0 0 23 42 1 0 0 0 24 26 2 0 0 0 24 41 1 0 0 0 25 27 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 39 1 0 0 0 15 48 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.359 -0.131 0.45 -0.131 -0.212 0.411 -0.215 0.276 0.0114 -0.331 -0.175 0.189 0.138 0.282 -0.41 -0.499 -0.0118 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.447 0.0618 0.0618 0.0618 0.121 0.03 0.03 0.03 0.439 0.108 0.108 0.0618 0.0618 0.0618 0.0618 0.0618 0.098 0.098 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.2 O.3 O.2 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 2 12 4 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -38.6507 -2.45726 -28.2801 -7.91333 > -38.6507 -2.45726 -28.2801 -7.91333 $$$$ 1SPH1-000-853 CONCORD 4.0.7 3D 1.00000 ... 50 51 0 0 1 0 1 94.2702 88.0773 100.4330 C 0 0 0 0 0 0 92.9104 88.2978 100.9461 N 0 0 0 0 0 0 92.1325 87.0513 100.8998 C 0 0 2 0 0 0 92.9748 86.1201 100.1353 N 0 0 0 0 0 0 94.1193 86.8284 99.5447 C 0 0 0 0 0 0 90.7883 87.2561 100.2433 C 0 0 0 0 0 0 90.7249 87.6831 99.0916 O 0 0 0 0 0 0 85.9468 86.9779 100.6071 N 0 0 0 0 0 0 89.6726 86.9748 100.9105 N 0 0 0 0 0 0 88.3638 87.1742 100.2715 C 0 0 0 0 0 0 87.2555 86.7786 101.2461 C 0 0 0 0 0 0 92.7347 84.8192 99.9975 C 0 0 0 0 0 0 93.5621 84.0625 99.2823 N 0 0 0 0 0 0 91.7314 84.3079 100.5400 O 0 0 0 0 0 0 93.2969 82.6247 99.1300 C 0 0 0 0 0 0 94.3886 81.9943 98.2701 C 0 0 0 0 0 0 92.4483 89.4629 101.3907 C 0 0 0 0 0 0 93.2362 90.5345 101.3906 N 0 0 0 0 0 0 91.2736 89.5508 101.8088 O 0 0 0 0 0 0 92.1240 92.6645 100.9791 C 0 0 0 0 0 0 92.7444 91.7741 101.8636 C 0 0 0 0 0 0 91.6375 93.8910 101.4470 C 0 0 0 0 0 0 91.0392 94.7497 100.5941 F 0 0 0 0 0 0 92.3920 93.3367 103.6839 C 0 0 0 0 0 0 92.8784 92.1103 103.2159 C 0 0 0 0 0 0 91.7715 94.2272 102.7995 C 0 0 0 0 0 0 94.9760 87.9047 101.2427 H 0 0 0 0 0 0 94.6201 88.9323 99.8583 H 0 0 0 0 0 0 93.9247 87.1005 98.5095 H 0 0 0 0 0 0 95.0181 86.2158 99.5674 H 0 0 0 0 0 0 91.9177 86.6736 101.8972 H 0 0 0 0 0 0 94.3727 84.4757 98.8439 H 0 0 0 0 0 0 94.1854 90.4634 101.0527 H 0 0 0 0 0 0 89.7245 86.6242 101.8562 H 0 0 0 0 0 0 92.4954 93.5961 104.7272 H 0 0 0 0 0 0 93.3571 91.4235 103.8982 H 0 0 0 0 0 0 92.0206 92.4052 99.9357 H 0 0 0 0 0 0 91.3963 95.1733 103.1604 H 0 0 0 0 0 0 93.2886 82.1516 100.1097 H 0 0 0 0 0 0 92.3306 82.4829 98.6505 H 0 0 0 0 0 0 88.2496 88.2209 99.9978 H 0 0 0 0 0 0 88.2986 86.5566 99.3782 H 0 0 0 0 0 0 94.1923 80.9301 98.1573 H 0 0 0 0 0 0 94.3970 82.4674 97.2903 H 0 0 0 0 0 0 95.3550 82.1361 98.7495 H 0 0 0 0 0 0 87.3698 85.7318 101.5196 H 0 0 0 0 0 0 87.3207 87.3962 102.1394 H 0 0 0 0 0 0 85.2142 86.7164 101.2513 H 0 0 0 0 0 0 85.8408 87.9497 100.3531 H 0 0 0 0 0 0 85.8820 86.3648 99.7204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 8 11 1 0 0 0 8 48 1 0 0 0 8 49 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 13 32 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 18 21 1 0 0 0 18 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 20 37 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 26 2 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 38 1 0 0 0 8 50 1 0 0 0 M END > 0.213 -0.0294 0.476 -0.0298 0.213 0.517 -0.204 -0.331 -0.167 0.189 0.138 0.657 -0.121 -0.153 0.143 -0.00579 0.663 -0.0721 -0.153 -0.0618 0.364 0.199 -0.199 -0.0618 -0.0618 -0.0618 0.109 0.109 0.109 0.109 0.209 0.445 0.454 0.439 0.0618 0.0618 0.0618 0.0618 0.102 0.102 0.108 0.108 0.029 0.029 0.029 0.098 0.098 0.336 0.336 0.336 > C.3 N.am C.3 N.am C.3 C.2 O.2 N.3 N.am C.3 C.3 C.2 N.am O.2 C.3 C.3 C.2 N.am O.2 C.ar C.ar C.ar F C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H H > 1 8 1 8 1 2 4 8 8 1 1 2 8 4 1 1 2 8 4 2 2 2 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 5933.78 25.9889 118.321 5789.47 > -38.5554 -4.65704 -30.4955 -3.4029 $$$$ 1SPH1-000-291 CONCORD 4.0.7 3D 1.00000 ... 60 62 0 0 1 0 1 92.3083 91.8602 102.3209 C 0 0 0 0 0 0 92.9628 90.8623 103.0528 C 0 0 0 0 0 0 92.8204 89.5185 102.6870 C 0 0 0 0 0 0 91.5114 91.5142 101.2232 C 0 0 0 0 0 0 91.3690 90.1704 100.8573 C 0 0 0 0 0 0 92.0235 89.1725 101.5893 C 0 0 0 0 0 0 91.8937 87.8093 101.2376 N 0 0 0 0 0 0 90.3806 88.5890 99.3434 C 0 0 0 0 0 0 90.5583 89.8448 99.7442 N 0 0 0 0 0 0 89.6675 88.3490 98.3704 O 0 0 0 0 0 0 92.4589 93.2806 102.7077 C 0 0 0 0 0 0 91.8839 94.1575 102.0645 O 0 0 0 0 0 0 91.0542 87.4580 100.0831 C 0 0 2 0 0 0 89.9889 86.4636 100.5352 C 0 0 0 0 0 0 94.2797 95.1219 105.3547 C 0 0 0 0 0 0 95.3147 96.6864 106.9277 N 0 0 0 0 0 0 93.2161 93.6093 103.7505 N 0 0 0 0 0 0 93.3656 95.0203 104.1346 C 0 0 0 0 0 0 94.4352 96.5886 105.7541 C 0 0 0 0 0 0 93.6686 94.3410 106.5146 C 0 0 0 0 0 0 95.6486 94.5395 105.0146 C 0 0 0 0 0 0 92.5177 86.8654 101.9364 C 0 0 0 0 0 0 91.9213 86.2655 102.8293 O 0 0 0 0 0 0 94.5379 87.5784 100.8525 O 0 0 0 0 0 0 93.9585 86.5300 101.6337 C 0 0 0 0 0 0 95.8495 87.4516 100.4775 C 0 0 0 0 0 0 96.1745 86.8211 99.2706 C 0 0 0 0 0 0 96.8646 87.9524 101.3012 C 0 0 0 0 0 0 97.5149 86.6912 98.8874 C 0 0 0 0 0 0 98.2050 87.8227 100.9180 C 0 0 0 0 0 0 98.5300 87.1922 99.7110 C 0 0 0 0 0 0 90.1003 90.5892 99.2381 H 0 0 0 0 0 0 93.5776 91.1291 103.8997 H 0 0 0 0 0 0 93.3253 88.7487 103.2517 H 0 0 0 0 0 0 91.0065 92.2840 100.6585 H 0 0 0 0 0 0 91.6519 86.8850 99.3773 H 0 0 0 0 0 0 89.4490 86.8725 101.3867 H 0 0 0 0 0 0 90.4644 85.5281 100.8223 H 0 0 0 0 0 0 89.2933 86.2810 99.7185 H 0 0 0 0 0 0 94.5100 86.4248 102.5655 H 0 0 0 0 0 0 94.0044 85.5958 101.0777 H 0 0 0 0 0 0 93.6882 92.8895 104.2785 H 0 0 0 0 0 0 93.8013 95.5771 103.3077 H 0 0 0 0 0 0 92.3896 95.4357 104.3771 H 0 0 0 0 0 0 99.5640 87.0922 99.4154 H 0 0 0 0 0 0 98.9881 88.2091 101.5534 H 0 0 0 0 0 0 96.6139 88.4388 102.2323 H 0 0 0 0 0 0 95.3914 86.4346 98.6351 H 0 0 0 0 0 0 97.7657 86.2048 97.9563 H 0 0 0 0 0 0 94.8709 97.1454 104.9271 H 0 0 0 0 0 0 93.4594 97.0038 105.9966 H 0 0 0 0 0 0 94.3196 94.4134 107.3833 H 0 0 0 0 0 0 93.5580 93.2968 106.2303 H 0 0 0 0 0 0 92.6927 94.7563 106.7571 H 0 0 0 0 0 0 96.2995 94.6119 105.8835 H 0 0 0 0 0 0 95.5378 93.4952 104.7304 H 0 0 0 0 0 0 96.0843 95.0963 104.1876 H 0 0 0 0 0 0 95.4175 97.6558 107.1917 H 0 0 0 0 0 0 94.9102 96.1695 107.6954 H 0 0 0 0 0 0 96.2835 96.2743 106.6869 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 6 2 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 58 1 0 0 0 16 59 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 21 57 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 27 29 1 0 0 0 27 48 1 0 0 0 28 30 2 0 0 0 28 47 1 0 0 0 29 31 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 46 1 0 0 0 31 45 1 0 0 0 16 60 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.45 -0.131 -0.212 0.411 -0.215 0.278 0.0115 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.411 -0.217 -0.325 0.179 0.142 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.447 0.0618 0.0618 0.0618 0.122 0.03 0.03 0.03 0.0714 0.0714 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.2 O.3 C.3 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 4 12 1 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -38.5397 -0.186619 -26.729 -11.6241 > -38.5397 -0.186614 -26.729 -11.6241 $$$$ 1SPH1-000-251 CONCORD 4.0.7 3D 1.00000 ... 57 59 0 0 0 0 1 93.7066 90.9852 102.8282 C 0 0 0 0 0 0 92.3182 91.1610 102.7950 C 0 0 0 0 0 0 91.5140 90.2523 102.0968 C 0 0 0 0 0 0 94.2908 89.9007 102.1631 C 0 0 0 0 0 0 93.4868 88.9919 101.4650 C 0 0 0 0 0 0 92.0982 89.1678 101.4318 C 0 0 0 0 0 0 91.2672 88.2624 100.7329 N 0 0 0 0 0 0 93.3946 87.0044 100.1195 C 0 0 0 0 0 0 94.0996 87.9034 100.8003 N 0 0 0 0 0 0 93.9667 86.0728 99.5559 O 0 0 0 0 0 0 94.5567 91.9458 103.5662 C 0 0 0 0 0 0 95.7767 91.7914 103.5954 O 0 0 0 0 0 0 91.8919 87.1274 100.0384 C 0 0 0 0 0 0 93.9666 95.0098 105.5604 C 0 0 0 0 0 0 93.9982 97.0400 106.9280 N 0 0 0 0 0 0 94.0015 92.9762 104.1980 N 0 0 0 0 0 0 94.8459 93.9304 104.9311 C 0 0 0 0 0 0 94.8442 96.0016 106.3224 C 0 0 0 0 0 0 93.2014 95.7455 104.4642 C 0 0 0 0 0 0 92.9769 94.3615 106.5242 C 0 0 0 0 0 0 89.9486 88.4343 100.7047 C 0 0 0 0 0 0 89.4760 89.5071 100.3328 O 0 0 0 0 0 0 87.6717 87.7372 101.0114 O 0 0 0 0 0 0 89.0318 87.3120 101.1292 C 0 0 0 0 0 0 86.6876 86.8478 101.3543 C 0 0 0 0 0 0 86.2137 86.8016 102.6707 C 0 0 0 0 0 0 86.1562 85.9852 100.3882 C 0 0 0 0 0 0 85.2081 85.8926 103.0212 C 0 0 0 0 0 0 85.1506 85.0762 100.7387 C 0 0 0 0 0 0 84.6766 85.0300 102.0551 C 0 0 0 0 0 0 91.4526 86.2086 100.4212 H 0 0 0 0 0 0 91.6086 87.1709 98.9889 H 0 0 0 0 0 0 95.1040 87.8061 100.8444 H 0 0 0 0 0 0 91.8674 91.9977 103.3081 H 0 0 0 0 0 0 90.4429 90.3879 102.0713 H 0 0 0 0 0 0 95.3620 89.7650 102.1887 H 0 0 0 0 0 0 89.1980 86.4467 100.4908 H 0 0 0 0 0 0 89.2401 87.0450 102.1631 H 0 0 0 0 0 0 92.9999 93.1031 104.1741 H 0 0 0 0 0 0 95.3917 93.4058 105.7126 H 0 0 0 0 0 0 95.5516 94.3926 104.2439 H 0 0 0 0 0 0 83.9008 84.3288 102.3255 H 0 0 0 0 0 0 84.7405 84.4107 99.9935 H 0 0 0 0 0 0 86.5218 86.0207 99.3727 H 0 0 0 0 0 0 86.6236 87.4671 103.4160 H 0 0 0 0 0 0 84.8424 85.8570 104.0367 H 0 0 0 0 0 0 95.3898 95.4771 107.1040 H 0 0 0 0 0 0 95.5499 96.4638 105.6354 H 0 0 0 0 0 0 92.5751 96.5141 104.9125 H 0 0 0 0 0 0 92.5764 95.0393 103.9217 H 0 0 0 0 0 0 93.9070 96.2077 103.7771 H 0 0 0 0 0 0 92.3507 95.1301 106.9724 H 0 0 0 0 0 0 92.3519 93.6553 105.9816 H 0 0 0 0 0 0 93.5224 93.8368 107.3058 H 0 0 0 0 0 0 94.5783 97.6956 107.4317 H 0 0 0 0 0 0 93.4917 97.5269 106.2025 H 0 0 0 0 0 0 93.2979 96.5811 107.6102 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 6 2 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 33 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 55 1 0 0 0 15 56 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 26 28 1 0 0 0 26 45 1 0 0 0 27 29 2 0 0 0 27 44 1 0 0 0 28 30 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 43 1 0 0 0 30 42 1 0 0 0 15 57 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.36 -0.109 0.447 -0.132 -0.212 0.411 -0.215 0.271 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.41 -0.217 -0.325 0.179 0.142 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.0714 0.0714 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.2 O.3 C.3 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 2 4 12 1 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -28.1781 -4.30007 -16.9491 -6.92889 > -38.2814 -6.58551 -23.5198 -8.17614 $$$$ 1SPH1-000-385 CONCORD 4.0.7 3D 1.00000 ... 53 54 0 0 1 0 1 91.8647 91.9422 102.1413 C 0 0 0 0 0 0 92.4012 90.9059 102.9144 C 0 0 0 0 0 0 92.1369 89.5728 102.5783 C 0 0 0 0 0 0 91.0640 91.6456 101.0320 C 0 0 0 0 0 0 90.7997 90.3126 100.6958 C 0 0 0 0 0 0 91.3362 89.2761 101.4690 C 0 0 0 0 0 0 91.0823 87.9229 101.1478 N 0 0 0 0 0 0 89.6977 88.7940 99.1960 C 0 0 0 0 0 0 89.9876 90.0370 99.5702 N 0 0 0 0 0 0 88.9878 88.5980 98.2110 O 0 0 0 0 0 0 92.1442 93.3514 102.4967 C 0 0 0 0 0 0 91.6727 94.2621 101.8172 O 0 0 0 0 0 0 90.2400 87.6236 99.9807 C 0 0 2 0 0 0 89.0723 86.7497 100.4292 C 0 0 0 0 0 0 94.0729 95.0785 105.1442 C 0 0 0 0 0 0 95.2182 96.5772 106.7047 N 0 0 0 0 0 0 92.9049 93.6332 103.5506 N 0 0 0 0 0 0 93.1824 95.0329 103.9035 C 0 0 0 0 0 0 94.3614 96.5334 105.5112 C 0 0 0 0 0 0 93.3613 94.3923 106.3066 C 0 0 0 0 0 0 95.3860 94.3571 104.8545 C 0 0 0 0 0 0 91.5945 86.9421 101.8858 C 0 0 0 0 0 0 90.9163 86.4176 102.7677 O 0 0 0 0 0 0 93.0086 86.4727 101.6410 C 0 0 0 0 0 0 93.7072 87.4491 100.8641 O 0 0 0 0 0 0 95.0569 87.0576 100.5997 C 0 0 0 0 0 0 89.6166 90.8084 99.0341 H 0 0 0 0 0 0 93.0189 91.1347 103.7702 H 0 0 0 0 0 0 92.5508 88.7732 103.1748 H 0 0 0 0 0 0 90.6501 92.4452 100.4355 H 0 0 0 0 0 0 90.7953 86.9764 99.3052 H 0 0 0 0 0 0 88.5538 87.2329 101.2547 H 0 0 0 0 0 0 89.4475 85.7814 100.7536 H 0 0 0 0 0 0 88.3827 86.6117 99.5989 H 0 0 0 0 0 0 93.5158 86.3368 102.5939 H 0 0 0 0 0 0 92.9888 85.5273 101.1027 H 0 0 0 0 0 0 93.2919 92.8856 104.1083 H 0 0 0 0 0 0 93.6898 95.5223 103.0747 H 0 0 0 0 0 0 92.2462 95.5474 104.1100 H 0 0 0 0 0 0 95.5484 87.8272 100.0082 H 0 0 0 0 0 0 95.5880 86.9285 101.5404 H 0 0 0 0 0 0 95.0611 86.1192 100.0493 H 0 0 0 0 0 0 94.8688 97.0227 104.6824 H 0 0 0 0 0 0 93.4253 97.0478 105.7177 H 0 0 0 0 0 0 93.9955 94.4247 107.1901 H 0 0 0 0 0 0 93.1560 93.3563 106.0454 H 0 0 0 0 0 0 92.4250 94.9066 106.5132 H 0 0 0 0 0 0 96.0201 94.3894 105.7380 H 0 0 0 0 0 0 95.1806 93.3210 104.5933 H 0 0 0 0 0 0 95.8935 94.8463 104.0257 H 0 0 0 0 0 0 95.4090 97.5389 106.9473 H 0 0 0 0 0 0 94.7472 96.1229 107.4741 H 0 0 0 0 0 0 96.1476 96.0667 106.4996 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 6 2 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 27 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 16 53 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.45 -0.131 -0.212 0.411 -0.215 0.278 0.0115 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.41 -0.217 0.172 -0.369 0.0373 0.447 0.0618 0.0618 0.0618 0.122 0.03 0.03 0.03 0.0708 0.0708 0.439 0.103 0.103 0.0524 0.0524 0.0524 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.2 C.3 O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 4 1 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -38.062 -5.45342 -25.2858 -7.3228 > -38.072 -5.42752 -24.95 -7.69448 $$$$ 1SPH1-000-256 CONCORD 4.0.7 3D 1.00000 ... 66 68 0 0 1 0 1 90.2752 91.5945 101.6791 C 0 0 0 0 0 0 91.5126 90.9563 101.8250 C 0 0 0 0 0 0 91.6158 89.5748 101.6226 C 0 0 0 0 0 0 89.1411 90.8513 101.3307 C 0 0 0 0 0 0 89.2443 89.4700 101.1283 C 0 0 0 0 0 0 90.4817 88.8317 101.2743 C 0 0 0 0 0 0 90.6089 87.4378 101.0747 N 0 0 0 0 0 0 88.1128 87.4261 100.5704 C 0 0 0 0 0 0 88.0845 88.7397 100.7768 N 0 0 0 0 0 0 87.0815 86.8289 100.2663 O 0 0 0 0 0 0 90.1662 93.0549 101.8930 C 0 0 0 0 0 0 89.0789 93.6157 101.7647 O 0 0 0 0 0 0 89.4112 86.6679 100.7092 C 0 0 2 0 0 0 89.2185 85.5454 101.7279 C 0 0 2 0 0 0 88.4900 84.3766 101.0662 C 0 0 0 0 0 0 88.3918 86.0609 102.9024 C 0 0 0 0 0 0 88.2975 83.2557 102.0835 C 0 0 0 0 0 0 92.5065 95.7762 102.8037 C 0 0 0 0 0 0 93.7132 97.8274 103.3780 N 0 0 0 0 0 0 91.2437 93.7608 102.2240 N 0 0 0 0 0 0 91.1352 95.2113 102.4364 C 0 0 0 0 0 0 92.3940 97.2839 103.0247 C 0 0 0 0 0 0 93.0047 95.1105 104.0832 C 0 0 0 0 0 0 93.4904 95.5003 101.6705 C 0 0 0 0 0 0 91.7870 86.8366 101.2147 C 0 0 0 0 0 0 92.2528 86.0289 100.2384 O 0 0 0 0 0 0 92.4465 87.0148 102.2254 O 0 0 0 0 0 0 93.4709 85.4304 100.4253 C 0 0 0 0 0 0 93.5473 84.1770 101.0442 C 0 0 0 0 0 0 94.6391 86.0722 99.9973 C 0 0 0 0 0 0 94.7922 83.5653 101.2352 C 0 0 0 0 0 0 95.8839 85.4606 100.1883 C 0 0 0 0 0 0 95.9604 84.2072 100.8073 C 0 0 0 0 0 0 87.2076 89.2313 100.6797 H 0 0 0 0 0 0 92.3875 91.5296 102.0938 H 0 0 0 0 0 0 92.5704 89.0825 101.7353 H 0 0 0 0 0 0 88.1865 91.3438 101.2181 H 0 0 0 0 0 0 89.6070 86.1358 99.7807 H 0 0 0 0 0 0 90.1895 85.2110 102.0870 H 0 0 0 0 0 0 92.1363 93.3003 102.3293 H 0 0 0 0 0 0 89.0794 84.0093 100.2288 H 0 0 0 0 0 0 87.5189 84.7112 100.7071 H 0 0 0 0 0 0 88.6106 87.1140 103.0655 H 0 0 0 0 0 0 87.3334 85.9403 102.6816 H 0 0 0 0 0 0 88.6421 85.4957 103.7977 H 0 0 0 0 0 0 90.7799 95.6860 101.5242 H 0 0 0 0 0 0 90.4336 95.4081 103.2444 H 0 0 0 0 0 0 87.7788 82.4234 101.6124 H 0 0 0 0 0 0 87.7081 83.6231 102.9209 H 0 0 0 0 0 0 89.2686 82.9212 102.4426 H 0 0 0 0 0 0 96.9206 83.7354 100.9546 H 0 0 0 0 0 0 96.7852 85.9558 99.8583 H 0 0 0 0 0 0 94.5801 87.0392 99.5199 H 0 0 0 0 0 0 92.6460 83.6819 101.3744 H 0 0 0 0 0 0 94.8511 82.5985 101.7126 H 0 0 0 0 0 0 92.0388 97.7586 102.1124 H 0 0 0 0 0 0 91.6925 97.4807 103.8326 H 0 0 0 0 0 0 93.9812 95.5127 104.3448 H 0 0 0 0 0 0 93.0850 94.0369 103.9260 H 0 0 0 0 0 0 92.3032 95.3072 104.8913 H 0 0 0 0 0 0 94.4669 95.9025 101.9321 H 0 0 0 0 0 0 93.5707 94.4268 101.5132 H 0 0 0 0 0 0 93.1353 95.9749 100.7582 H 0 0 0 0 0 0 93.6388 98.8240 103.5240 H 0 0 0 0 0 0 94.0429 97.3867 104.2248 H 0 0 0 0 0 0 94.4095 97.6322 102.5759 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 6 2 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 34 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 39 1 0 0 0 15 17 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 21 1 0 0 0 18 22 1 0 0 0 18 23 1 0 0 0 18 24 1 0 0 0 19 22 1 0 0 0 19 64 1 0 0 0 19 65 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 58 1 0 0 0 23 59 1 0 0 0 23 60 1 0 0 0 24 61 1 0 0 0 24 62 1 0 0 0 24 63 1 0 0 0 25 26 1 0 0 0 25 27 2 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 29 31 1 0 0 0 29 54 1 0 0 0 30 32 2 0 0 0 30 53 1 0 0 0 31 33 2 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 51 1 0 0 0 19 66 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.359 -0.131 0.45 -0.131 -0.212 0.411 -0.215 0.281 0.0319 -0.0466 -0.0557 -0.0648 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.282 -0.41 -0.499 -0.0118 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.447 0.0618 0.0618 0.0618 0.122 0.0369 0.439 0.0267 0.0267 0.0235 0.0235 0.0235 0.103 0.103 0.023 0.023 0.023 0.0618 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.3 O.2 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 1 1 1 8 8 1 1 1 1 2 12 4 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 92.8513 13.9662 84.1877 -5.30259 > -38.0365 -2.88518 -26.0959 -9.0554 $$$$ 1SPH1-000-385 CONCORD 4.0.7 3D 1.00000 ... 53 54 0 0 1 0 1 91.9882 91.4345 102.0686 C 0 0 0 0 0 0 92.8112 90.5491 102.7745 C 0 0 0 0 0 0 92.8173 89.1877 102.4482 C 0 0 0 0 0 0 91.1712 90.9585 101.0362 C 0 0 0 0 0 0 91.1772 89.5971 100.7098 C 0 0 0 0 0 0 92.0003 88.7117 101.4158 C 0 0 0 0 0 0 92.0223 87.3331 101.1032 N 0 0 0 0 0 0 90.3006 87.8595 99.3021 C 0 0 0 0 0 0 90.3430 89.1390 99.6627 N 0 0 0 0 0 0 89.5614 87.5028 98.3861 O 0 0 0 0 0 0 91.9819 92.8736 102.4136 C 0 0 0 0 0 0 91.2586 93.6516 101.7932 O 0 0 0 0 0 0 91.1601 86.8448 100.0173 C 0 0 2 0 0 0 90.2622 85.7383 100.5631 C 0 0 0 0 0 0 93.7238 95.0073 104.8884 C 0 0 0 0 0 0 94.6526 96.7357 106.3524 N 0 0 0 0 0 0 92.7581 93.3258 103.3943 N 0 0 0 0 0 0 92.7517 94.7552 103.7369 C 0 0 0 0 0 0 93.7173 96.4932 105.2446 C 0 0 0 0 0 0 93.2950 94.1910 106.1042 C 0 0 0 0 0 0 95.1303 94.5916 104.4669 C 0 0 0 0 0 0 92.8061 86.4963 101.7771 C 0 0 0 0 0 0 92.3475 85.8425 102.7126 O 0 0 0 0 0 0 94.2593 86.3490 101.3939 C 0 0 0 0 0 0 94.6479 87.4489 100.5668 O 0 0 0 0 0 0 96.0195 87.3632 100.1712 C 0 0 0 0 0 0 89.7616 89.8046 99.1737 H 0 0 0 0 0 0 93.4415 90.9163 103.5709 H 0 0 0 0 0 0 93.4523 88.5047 102.9928 H 0 0 0 0 0 0 90.5362 91.6415 100.4916 H 0 0 0 0 0 0 91.7779 86.3306 99.2842 H 0 0 0 0 0 0 89.7306 86.1021 101.4398 H 0 0 0 0 0 0 90.8711 84.8798 100.8384 H 0 0 0 0 0 0 89.5445 85.4441 99.8000 H 0 0 0 0 0 0 94.8720 86.3369 102.2929 H 0 0 0 0 0 0 94.3978 85.4180 100.8481 H 0 0 0 0 0 0 93.3518 92.6871 103.9036 H 0 0 0 0 0 0 93.0575 95.3374 102.8701 H 0 0 0 0 0 0 91.7489 95.0518 104.0374 H 0 0 0 0 0 0 96.2704 88.2172 99.5456 H 0 0 0 0 0 0 96.6527 87.3629 101.0558 H 0 0 0 0 0 0 96.1786 86.4442 99.6111 H 0 0 0 0 0 0 94.0231 97.0753 104.3779 H 0 0 0 0 0 0 92.7146 96.7896 105.5452 H 0 0 0 0 0 0 93.9873 94.3705 106.9241 H 0 0 0 0 0 0 93.2997 93.1330 105.8506 H 0 0 0 0 0 0 92.2922 94.4874 106.4047 H 0 0 0 0 0 0 95.8225 94.7710 105.2869 H 0 0 0 0 0 0 95.1350 93.5335 104.2133 H 0 0 0 0 0 0 95.4361 95.1736 103.6001 H 0 0 0 0 0 0 94.6483 97.7179 106.5879 H 0 0 0 0 0 0 94.3688 96.1953 107.1571 H 0 0 0 0 0 0 95.6480 96.4416 106.0540 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 6 2 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 27 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 16 53 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.45 -0.131 -0.212 0.411 -0.215 0.278 0.0115 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.41 -0.217 0.172 -0.369 0.0373 0.447 0.0618 0.0618 0.0618 0.122 0.03 0.03 0.03 0.0708 0.0708 0.439 0.103 0.103 0.0524 0.0524 0.0524 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.2 C.3 O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 4 1 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -31.8057 0.710662 -23.9841 -8.5323 > -37.9822 -0.299866 -27.2599 -10.4225 $$$$ 1SPH1-000-186 CONCORD 4.0.7 3D 1.00000 ... 68 70 0 0 1 0 1 90.3026 91.4718 101.7225 C 0 0 0 0 0 0 91.5859 90.9129 101.7038 C 0 0 0 0 0 0 91.7518 89.5497 101.4315 C 0 0 0 0 0 0 89.1852 90.6675 101.4690 C 0 0 0 0 0 0 89.3510 89.3043 101.1967 C 0 0 0 0 0 0 90.6344 88.7454 101.1780 C 0 0 0 0 0 0 90.8252 87.3713 100.9053 N 0 0 0 0 0 0 88.2938 87.2108 100.6783 C 0 0 0 0 0 0 88.2069 88.5112 100.9435 N 0 0 0 0 0 0 87.2741 86.5574 100.4638 O 0 0 0 0 0 0 90.1272 92.9128 102.0104 C 0 0 0 0 0 0 88.9995 93.4039 102.0269 O 0 0 0 0 0 0 89.6444 86.5368 100.6406 C 0 0 2 0 0 0 89.6380 85.3677 101.6246 C 0 0 0 0 0 0 88.8914 84.1882 101.0082 C 0 0 0 0 0 0 88.9420 85.7924 102.9145 C 0 0 0 0 0 0 92.3806 95.7499 102.7757 C 0 0 0 0 0 0 93.5136 97.8551 103.3023 N 0 0 0 0 0 0 91.1889 93.6769 102.2512 N 0 0 0 0 0 0 91.0146 95.1082 102.5372 C 0 0 0 0 0 0 92.1996 97.2378 103.0728 C 0 0 0 0 0 0 93.0602 95.0732 103.9625 C 0 0 0 0 0 0 93.2460 95.5817 101.5303 C 0 0 0 0 0 0 92.0467 86.8455 100.8887 C 0 0 0 0 0 0 92.3984 86.0113 99.9145 N 0 0 0 0 0 0 92.8641 87.1354 101.7888 O 0 0 0 0 0 0 93.6521 85.3570 99.9616 C 0 0 0 0 0 0 96.1329 84.0620 100.0546 C 0 0 0 0 0 0 94.7757 85.9542 99.3780 C 0 0 0 0 0 0 93.7688 84.1123 100.5917 C 0 0 0 0 0 0 96.0162 85.3067 99.4245 C 0 0 0 0 0 0 95.0092 83.4648 100.6382 C 0 0 0 0 0 0 97.3468 83.4285 100.1002 O 0 0 0 0 0 0 97.4172 82.1589 100.7546 C 0 0 0 0 0 0 87.2955 88.9462 100.9648 H 0 0 0 0 0 0 92.4481 91.5333 101.8994 H 0 0 0 0 0 0 92.7419 89.1184 101.4171 H 0 0 0 0 0 0 88.1950 91.0987 101.4835 H 0 0 0 0 0 0 89.7673 86.0529 99.6739 H 0 0 0 0 0 0 90.6621 85.0736 101.8449 H 0 0 0 0 0 0 91.7705 85.8448 99.1411 H 0 0 0 0 0 0 92.1147 93.2737 102.2377 H 0 0 0 0 0 0 88.4201 83.6053 101.7968 H 0 0 0 0 0 0 89.5925 83.5602 100.4628 H 0 0 0 0 0 0 88.1290 84.5582 100.3258 H 0 0 0 0 0 0 89.1182 85.0446 103.6848 H 0 0 0 0 0 0 89.3389 86.7510 103.2421 H 0 0 0 0 0 0 87.8727 85.8845 102.7362 H 0 0 0 0 0 0 90.5300 95.5908 101.6910 H 0 0 0 0 0 0 90.3975 95.2282 103.4251 H 0 0 0 0 0 0 94.6857 86.9144 98.8918 H 0 0 0 0 0 0 96.8831 85.7675 98.9744 H 0 0 0 0 0 0 95.0992 82.5046 101.1244 H 0 0 0 0 0 0 92.9019 83.6514 101.0418 H 0 0 0 0 0 0 91.7150 97.7203 102.2266 H 0 0 0 0 0 0 91.5825 97.3577 103.9609 H 0 0 0 0 0 0 94.0329 95.5302 104.1324 H 0 0 0 0 0 0 93.1890 94.0138 103.7509 H 0 0 0 0 0 0 92.4431 95.1932 104.8506 H 0 0 0 0 0 0 94.2188 96.0386 101.7001 H 0 0 0 0 0 0 93.3750 94.5223 101.3186 H 0 0 0 0 0 0 92.7615 96.0642 100.6839 H 0 0 0 0 0 0 98.4376 81.7839 100.7095 H 0 0 0 0 0 0 97.1171 82.2697 101.7944 H 0 0 0 0 0 0 96.7508 81.4572 100.2574 H 0 0 0 0 0 0 93.3940 98.8386 103.4987 H 0 0 0 0 0 0 93.9635 97.4071 104.0879 H 0 0 0 0 0 0 94.1261 97.7359 102.4208 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 3 6 2 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 35 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 40 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 20 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 17 23 1 0 0 0 18 21 1 0 0 0 18 66 1 0 0 0 18 67 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 22 59 1 0 0 0 23 60 1 0 0 0 23 61 1 0 0 0 23 62 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 25 27 1 0 0 0 25 41 1 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 28 31 2 0 0 0 28 32 1 0 0 0 28 33 1 0 0 0 29 31 1 0 0 0 29 51 1 0 0 0 30 32 2 0 0 0 30 54 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 34 63 1 0 0 0 34 64 1 0 0 0 34 65 1 0 0 0 18 68 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.366 -0.0425 0.451 -0.131 -0.212 0.411 -0.215 0.289 0.0296 -0.0559 -0.0559 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.664 -0.0718 -0.153 0.364 0.141 -0.0618 -0.0618 -0.0618 -0.0618 -0.343 0.0432 0.447 0.0618 0.0618 0.0618 0.122 0.0367 0.454 0.439 0.0235 0.0235 0.0235 0.0235 0.0235 0.0235 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.0529 0.0529 0.0529 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 N.am O.2 C.ar C.ar C.ar C.ar C.ar C.ar O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 1 1 8 8 1 1 1 1 2 8 4 2 2 2 2 2 2 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 37.8145 -6.51004 39.3342 4.99033 > -37.9697 -4.42717 -28.7326 -4.80993 $$$$ 1SPH1-000-874 CONCORD 4.0.7 3D 1.00000 ... 54 55 0 0 1 0 1 94.4660 87.9655 100.5320 C 0 0 0 0 0 0 93.1200 88.2058 101.0718 N 0 0 0 0 0 0 92.3879 86.9393 101.2164 C 0 0 2 0 0 0 93.2338 85.9459 100.5395 N 0 0 0 0 0 0 94.3274 86.6095 99.8153 C 0 0 0 0 0 0 91.0123 87.0156 100.5982 C 0 0 0 0 0 0 90.8884 87.2902 99.4058 O 0 0 0 0 0 0 86.2026 86.6309 101.2036 N 0 0 0 0 0 0 89.9348 86.7859 101.3432 N 0 0 0 0 0 0 88.5957 86.8602 100.7415 C 0 0 0 0 0 0 87.5416 86.5566 101.8053 C 0 0 0 0 0 0 93.0373 84.6309 100.5771 C 0 0 0 0 0 0 93.8639 83.8163 99.9277 N 0 0 0 0 0 0 92.0757 84.1609 101.2227 O 0 0 0 0 0 0 93.6468 82.3630 99.9693 C 0 0 0 0 0 0 94.7269 81.6635 99.1491 C 0 0 0 0 0 0 92.6324 89.4026 101.3857 C 0 0 0 0 0 0 93.3790 90.4902 101.2165 N 0 0 0 0 0 0 91.4724 89.5054 101.8398 O 0 0 0 0 0 0 92.8602 91.7635 101.5505 C 0 0 0 0 0 0 91.8336 94.2833 102.2114 C 0 0 0 0 0 0 92.1731 92.5137 100.5886 C 0 0 0 0 0 0 93.0341 92.2733 102.8427 C 0 0 0 0 0 0 91.6598 93.7736 100.9190 C 0 0 0 0 0 0 92.5209 93.5332 103.1731 C 0 0 0 0 0 0 91.3313 95.5162 102.5347 O 0 0 0 0 0 0 91.5336 95.9953 103.8668 C 0 0 0 0 0 0 95.2087 87.9201 101.3257 H 0 0 0 0 0 0 94.7611 88.7511 99.8397 H 0 0 0 0 0 0 94.0826 86.7411 98.7636 H 0 0 0 0 0 0 95.2486 86.0340 99.8762 H 0 0 0 0 0 0 92.2263 86.6851 102.2618 H 0 0 0 0 0 0 94.6408 84.1960 99.4061 H 0 0 0 0 0 0 94.3164 90.4072 100.8496 H 0 0 0 0 0 0 90.0366 86.5605 102.3224 H 0 0 0 0 0 0 92.0389 92.1205 99.5917 H 0 0 0 0 0 0 91.1297 94.3523 100.1771 H 0 0 0 0 0 0 92.6550 93.9264 104.1700 H 0 0 0 0 0 0 93.5642 91.6946 103.5847 H 0 0 0 0 0 0 93.6943 82.0185 101.0002 H 0 0 0 0 0 0 92.6685 82.1304 99.5538 H 0 0 0 0 0 0 88.4318 87.8594 100.3435 H 0 0 0 0 0 0 88.5188 86.1321 99.9368 H 0 0 0 0 0 0 94.5663 80.5879 99.1798 H 0 0 0 0 0 0 94.6795 82.0081 98.1182 H 0 0 0 0 0 0 95.7053 81.8962 99.5645 H 0 0 0 0 0 0 87.7054 85.5574 102.2033 H 0 0 0 0 0 0 87.6184 87.2848 102.6101 H 0 0 0 0 0 0 91.0818 96.9796 103.9708 H 0 0 0 0 0 0 91.0725 95.3081 104.5732 H 0 0 0 0 0 0 92.6003 96.0626 104.0700 H 0 0 0 0 0 0 85.5058 86.4302 101.9067 H 0 0 0 0 0 0 86.0505 87.5585 100.8341 H 0 0 0 0 0 0 86.1264 85.9081 100.4047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 8 11 1 0 0 0 8 52 1 0 0 0 8 53 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 13 33 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 18 34 1 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 21 24 2 0 0 0 21 25 1 0 0 0 21 26 1 0 0 0 22 24 1 0 0 0 22 36 1 0 0 0 23 25 2 0 0 0 23 39 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 8 54 1 0 0 0 M END > 0.213 -0.0294 0.476 -0.0298 0.213 0.517 -0.204 -0.331 -0.167 0.189 0.138 0.657 -0.121 -0.153 0.143 -0.00579 0.663 -0.0721 -0.153 0.364 0.141 -0.0618 -0.0618 -0.0618 -0.0618 -0.343 0.0432 0.109 0.109 0.109 0.109 0.209 0.445 0.454 0.439 0.0618 0.0618 0.0618 0.0618 0.102 0.102 0.108 0.108 0.029 0.029 0.029 0.098 0.098 0.0529 0.0529 0.0529 0.336 0.336 0.336 > C.3 N.am C.3 N.am C.3 C.2 O.2 N.3 N.am C.3 C.3 C.2 N.am O.2 C.3 C.3 C.2 N.am O.2 C.ar C.ar C.ar C.ar C.ar C.ar O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H > 1 8 1 8 1 2 4 8 8 1 1 2 8 4 1 1 2 8 4 2 2 2 2 2 2 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 4489.92 81.2557 3935.81 472.857 > -37.8242 1.87582 -31.4354 -8.2647 $$$$ 1SPH1-000-982 CONCORD 4.0.7 3D 1.00000 ... 53 55 0 0 1 0 1 94.7812 90.3317 101.0354 C 0 0 0 0 0 0 93.3508 90.6664 101.0859 N 0 0 0 0 0 0 92.6652 89.4636 100.5920 C 0 0 1 0 0 0 93.4773 88.3099 101.0055 N 0 0 0 0 0 0 94.8113 88.8240 101.3472 C 0 0 0 0 0 0 91.2870 89.3688 101.2016 C 0 0 0 0 0 0 91.1540 89.3676 102.4243 O 0 0 0 0 0 0 86.4890 89.0193 100.4906 N 0 0 0 0 0 0 90.2168 89.2864 100.4163 N 0 0 0 0 0 0 88.8750 89.1942 101.0096 C 0 0 0 0 0 0 87.8308 89.1115 99.8973 C 0 0 0 0 0 0 93.0802 87.0419 101.0598 C 0 0 0 0 0 0 91.9344 86.7415 100.7287 O 0 0 0 0 0 0 93.3802 84.7004 101.4983 O 0 0 0 0 0 0 94.0360 85.9708 101.5282 C 0 0 0 0 0 0 94.0935 83.5989 101.8917 C 0 0 0 0 0 0 95.5514 81.3477 102.6957 C 0 0 0 0 0 0 96.4574 79.9487 103.1954 Cl 0 0 0 0 0 0 94.0846 83.2020 103.2341 C 0 0 0 0 0 0 94.8314 82.8703 100.9511 C 0 0 0 0 0 0 94.8136 82.0763 103.6362 C 0 0 0 0 0 0 95.5604 81.7447 101.3533 C 0 0 0 0 0 0 92.3023 93.4039 101.1192 C 0 0 0 0 0 0 90.5995 93.6950 101.5046 S 0 0 0 0 0 0 92.9829 94.3746 101.7440 C 0 0 0 0 0 0 90.8504 95.1314 102.5078 C 0 0 0 0 0 0 92.1739 95.3408 102.5203 C 0 0 0 0 0 0 92.9930 92.0525 100.0791 S 0 0 0 0 0 0 92.0376 91.6830 99.0815 O 0 0 0 0 0 0 94.1930 92.5041 99.4459 O 0 0 0 0 0 0 95.2023 90.5413 100.0544 H 0 0 0 0 0 0 95.3465 90.8993 101.7716 H 0 0 0 0 0 0 94.9910 88.6798 102.4105 H 0 0 0 0 0 0 95.5553 88.3410 100.7172 H 0 0 0 0 0 0 92.5920 89.4966 99.5071 H 0 0 0 0 0 0 94.9035 85.9467 100.8719 H 0 0 0 0 0 0 94.3563 86.1897 102.5445 H 0 0 0 0 0 0 90.3259 89.2873 99.4122 H 0 0 0 0 0 0 90.0933 95.7182 103.0068 H 0 0 0 0 0 0 92.6214 96.1611 103.0616 H 0 0 0 0 0 0 94.0587 94.4475 101.6847 H 0 0 0 0 0 0 88.8139 88.3036 101.6315 H 0 0 0 0 0 0 88.6865 90.0755 101.6190 H 0 0 0 0 0 0 93.5154 83.7641 103.9596 H 0 0 0 0 0 0 94.8066 81.7702 104.6718 H 0 0 0 0 0 0 96.1296 81.1825 100.6277 H 0 0 0 0 0 0 94.8383 83.1764 99.9155 H 0 0 0 0 0 0 87.8919 90.0022 99.2755 H 0 0 0 0 0 0 88.0192 88.2301 99.2878 H 0 0 0 0 0 0 85.7988 88.9645 99.7554 H 0 0 0 0 0 0 86.4322 88.1924 101.0678 H 0 0 0 0 0 0 93.0321 90.9341 102.0825 H 0 0 0 0 0 0 86.3020 89.8942 101.0955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 8 11 1 0 0 0 8 50 1 0 0 0 8 51 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 48 1 0 0 0 11 49 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 19 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 21 2 0 0 0 17 22 1 0 0 0 19 21 1 0 0 0 19 44 1 0 0 0 20 22 2 0 0 0 20 47 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 23 28 1 0 0 0 24 26 1 0 0 0 25 27 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 2 52 1 0 0 0 8 53 1 0 0 0 M END > 0.168 -0.118 0.428 -0.0995 0.199 0.508 -0.205 -0.331 -0.168 0.189 0.138 0.409 -0.217 -0.325 0.178 0.142 0.0804 -0.0804 -0.0618 -0.0618 -0.0618 -0.0618 0.206 0 -0.0618 -0.0618 -0.0618 0.136 -0.119 -0.119 0.1 0.1 0.108 0.108 0.199 0.0713 0.0713 0.439 0.0618 0.0618 0.0618 0.108 0.108 0.0618 0.0618 0.0618 0.0618 0.098 0.098 0.336 0.336 0.38 0.336 > C.3 N.3 C.3 N.am C.3 C.2 O.2 N.3 N.am C.3 C.3 C.2 O.2 O.3 C.3 C.ar C.ar Cl C.ar C.ar C.ar C.ar C.ar S.3 C.ar C.ar C.ar S.o2 O.2 O.2 H H H H H H H H H H H H H H H H H H H H H H H > 1 8 1 8 1 2 4 8 8 1 1 2 4 12 1 2 2 0 2 2 2 2 2 0 2 2 2 0 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -37.5372 -4.98777 -20.5322 -12.0173 > -37.6233 -4.85887 -20.7289 -12.0355 $$$$ 1SPH1-000-326 CONCORD 4.0.7 3D 1.00000 ... 56 58 0 0 0 0 1 93.6472 90.8377 102.8419 C 0 0 0 0 0 0 92.2634 91.0394 102.7763 C 0 0 0 0 0 0 91.4589 90.1448 102.0606 C 0 0 0 0 0 0 94.2263 89.7416 102.1918 C 0 0 0 0 0 0 93.4219 88.8470 101.4760 C 0 0 0 0 0 0 92.0380 89.0486 101.4105 C 0 0 0 0 0 0 91.2067 88.1579 100.6934 N 0 0 0 0 0 0 93.3239 86.8595 100.1308 C 0 0 0 0 0 0 94.0296 87.7463 100.8270 N 0 0 0 0 0 0 93.8913 85.9166 99.5816 O 0 0 0 0 0 0 94.4977 91.7835 103.5986 C 0 0 0 0 0 0 95.7136 91.6063 103.6562 O 0 0 0 0 0 0 91.8260 87.0104 100.0148 C 0 0 0 0 0 0 93.9187 94.8607 105.5756 C 0 0 0 0 0 0 93.9565 96.8920 106.9414 N 0 0 0 0 0 0 93.9474 92.8249 104.2163 N 0 0 0 0 0 0 94.7921 93.7642 104.9678 C 0 0 0 0 0 0 94.7968 95.8371 106.3567 C 0 0 0 0 0 0 93.1930 95.6090 104.4611 C 0 0 0 0 0 0 92.8951 94.2324 106.5167 C 0 0 0 0 0 0 89.8925 88.3542 100.6343 C 0 0 0 0 0 0 88.9641 87.2662 101.0145 C 0 0 0 0 0 0 89.4489 89.4398 100.2637 O 0 0 0 0 0 0 88.5323 87.1459 102.3408 C 0 0 0 0 0 0 88.5175 86.3572 100.0479 C 0 0 0 0 0 0 87.6392 85.3280 100.4075 C 0 0 0 0 0 0 87.6540 86.1167 102.7005 C 0 0 0 0 0 0 87.2073 85.2079 101.7339 C 0 0 0 0 0 0 86.2601 84.0977 102.1217 C 0 0 0 0 0 0 91.3608 86.1006 100.3881 H 0 0 0 0 0 0 91.5680 87.0577 98.9588 H 0 0 0 0 0 0 95.0307 87.6303 100.8944 H 0 0 0 0 0 0 91.8165 91.8850 103.2779 H 0 0 0 0 0 0 90.3913 90.3003 102.0101 H 0 0 0 0 0 0 95.2938 89.5860 102.2424 H 0 0 0 0 0 0 88.8767 87.8471 103.0864 H 0 0 0 0 0 0 87.3208 86.0240 103.7236 H 0 0 0 0 0 0 87.2946 84.6269 99.6618 H 0 0 0 0 0 0 88.8505 86.4501 99.0247 H 0 0 0 0 0 0 92.9491 92.9703 104.1690 H 0 0 0 0 0 0 95.3097 93.2307 105.7625 H 0 0 0 0 0 0 95.5221 94.2122 104.2969 H 0 0 0 0 0 0 86.8312 83.2209 102.4197 H 0 0 0 0 0 0 85.6278 83.8473 101.2726 H 0 0 0 0 0 0 85.6386 84.4251 102.9526 H 0 0 0 0 0 0 95.3142 95.3037 107.1513 H 0 0 0 0 0 0 95.5266 96.2852 105.6858 H 0 0 0 0 0 0 92.5710 96.3898 104.8939 H 0 0 0 0 0 0 92.5678 94.9138 103.9049 H 0 0 0 0 0 0 93.9229 96.0570 103.7900 H 0 0 0 0 0 0 92.2730 95.0132 106.9494 H 0 0 0 0 0 0 92.2697 93.5372 105.9604 H 0 0 0 0 0 0 93.4124 93.6987 107.3113 H 0 0 0 0 0 0 94.5369 97.5374 107.4577 H 0 0 0 0 0 0 93.4762 97.3872 106.2038 H 0 0 0 0 0 0 93.2320 96.4472 107.6076 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 6 2 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 54 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 24 27 1 0 0 0 24 36 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 28 1 0 0 0 26 38 1 0 0 0 27 28 2 0 0 0 27 37 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 15 56 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.447 -0.132 -0.212 0.411 -0.215 0.271 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.418 0.125 -0.214 -0.0618 -0.0618 -0.0618 -0.0618 -0.0441 -0.0392 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.439 0.103 0.103 0.0278 0.0278 0.0278 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 C.ar O.2 C.ar C.ar C.ar C.ar C.ar C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 2 2 4 2 2 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -28.8575 -5.32253 -16.7298 -6.80514 > -37.5853 -7.52865 -22.0657 -7.99093 $$$$ 1SPH1-000-244 CONCORD 4.0.7 3D 1.00000 ... 54 56 0 0 0 0 1 90.7473 90.1525 101.7343 C 0 0 0 0 0 0 91.9708 89.4913 101.8937 C 0 0 0 0 0 0 92.0499 88.1078 101.6944 C 0 0 0 0 0 0 89.6029 89.4305 101.3756 C 0 0 0 0 0 0 89.6820 88.0471 101.1762 C 0 0 0 0 0 0 90.9056 87.3857 101.3357 C 0 0 0 0 0 0 91.0084 85.9893 101.1393 N 0 0 0 0 0 0 88.5177 86.0239 100.6098 C 0 0 0 0 0 0 88.5122 87.3382 100.8142 N 0 0 0 0 0 0 87.4784 85.4458 100.2962 O 0 0 0 0 0 0 90.6637 91.6150 101.9452 C 0 0 0 0 0 0 89.5886 92.1961 101.8051 O 0 0 0 0 0 0 89.8001 85.2416 100.7629 C 0 0 0 0 0 0 93.0458 94.2931 102.8757 C 0 0 0 0 0 0 94.2852 96.3220 103.4591 N 0 0 0 0 0 0 91.7510 92.3010 102.2859 N 0 0 0 0 0 0 91.6678 93.7536 102.4953 C 0 0 0 0 0 0 92.9595 95.8030 103.0932 C 0 0 0 0 0 0 93.5184 93.6202 104.1610 C 0 0 0 0 0 0 94.0357 93.9968 101.7528 C 0 0 0 0 0 0 92.1733 85.3661 101.2921 C 0 0 0 0 0 0 92.6488 84.5734 100.3082 O 0 0 0 0 0 0 92.8123 85.5108 102.3214 O 0 0 0 0 0 0 93.8529 83.9513 100.5089 C 0 0 0 0 0 0 93.8955 82.6831 101.1003 C 0 0 0 0 0 0 95.0404 84.5837 100.1223 C 0 0 0 0 0 0 95.1260 82.0473 101.3053 C 0 0 0 0 0 0 96.2709 83.9479 100.3273 C 0 0 0 0 0 0 96.3135 82.6797 100.9188 C 0 0 0 0 0 0 89.9972 84.7219 99.8277 H 0 0 0 0 0 0 89.6376 84.4600 101.5021 H 0 0 0 0 0 0 87.6456 87.8461 100.7075 H 0 0 0 0 0 0 92.8537 90.0483 102.1705 H 0 0 0 0 0 0 92.9939 87.5976 101.8173 H 0 0 0 0 0 0 88.6590 89.9405 101.2527 H 0 0 0 0 0 0 92.6336 91.8240 102.4010 H 0 0 0 0 0 0 91.3308 94.2335 101.5788 H 0 0 0 0 0 0 90.9620 93.9650 103.2958 H 0 0 0 0 0 0 97.2627 82.1893 101.0769 H 0 0 0 0 0 0 97.1871 84.4358 100.0292 H 0 0 0 0 0 0 95.0076 85.5621 99.6660 H 0 0 0 0 0 0 92.9792 82.1952 101.3985 H 0 0 0 0 0 0 95.1588 81.0690 101.7616 H 0 0 0 0 0 0 92.6225 96.2829 102.1768 H 0 0 0 0 0 0 92.2538 96.0144 103.8938 H 0 0 0 0 0 0 94.4997 94.0043 104.4319 H 0 0 0 0 0 0 93.5799 92.5451 104.0061 H 0 0 0 0 0 0 92.8127 93.8314 104.9617 H 0 0 0 0 0 0 95.0170 94.3809 102.0236 H 0 0 0 0 0 0 94.0972 92.9217 101.5979 H 0 0 0 0 0 0 93.6987 94.4766 100.8362 H 0 0 0 0 0 0 94.2281 97.3201 103.6030 H 0 0 0 0 0 0 94.5980 95.8767 104.3099 H 0 0 0 0 0 0 94.9858 96.1124 102.6644 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 6 2 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 27 1 0 0 0 25 42 1 0 0 0 26 28 2 0 0 0 26 41 1 0 0 0 27 29 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 40 1 0 0 0 29 39 1 0 0 0 15 54 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.358 -0.133 0.447 -0.132 -0.212 0.411 -0.215 0.269 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.282 -0.41 -0.499 -0.0118 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.3 O.2 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 2 12 4 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -6.40171 -9.21063 1.17888 1.63004 > -37.459 -6.67427 -22.9228 -7.86192 $$$$ 1SPH1-000-202 CONCORD 4.0.7 3D 1.00000 ... 58 60 0 0 1 0 1 90.1745 90.9516 101.5654 C 0 0 0 0 0 0 91.4140 90.3120 101.6849 C 0 0 0 0 0 0 91.5121 88.9311 101.4761 C 0 0 0 0 0 0 89.0332 90.2104 101.2372 C 0 0 0 0 0 0 89.1312 88.8297 101.0285 C 0 0 0 0 0 0 90.3709 88.1899 101.1479 C 0 0 0 0 0 0 90.4928 86.7967 100.9414 N 0 0 0 0 0 0 87.9873 86.7883 100.4864 C 0 0 0 0 0 0 87.9641 88.1013 100.6976 N 0 0 0 0 0 0 86.9496 86.1929 100.2008 O 0 0 0 0 0 0 90.0710 92.4113 101.7861 C 0 0 0 0 0 0 88.9818 92.9734 101.6811 O 0 0 0 0 0 0 89.2875 86.0288 100.5973 C 0 0 2 0 0 0 89.1143 84.9047 101.6146 C 0 0 0 0 0 0 92.4309 95.1281 102.6591 C 0 0 0 0 0 0 93.6504 97.1765 103.2159 N 0 0 0 0 0 0 91.1552 93.1154 102.0980 N 0 0 0 0 0 0 91.0522 94.5653 102.3171 C 0 0 0 0 0 0 92.3239 96.6352 102.8870 C 0 0 0 0 0 0 92.9538 94.4580 103.9264 C 0 0 0 0 0 0 93.3921 94.8550 101.5058 C 0 0 0 0 0 0 91.6729 86.1940 101.0563 C 0 0 0 0 0 0 95.5742 84.0771 100.3030 C 0 0 0 0 0 0 94.4906 84.9301 100.0622 C 0 0 0 0 0 0 92.0925 85.3666 100.1033 N 0 0 0 0 0 0 95.3549 82.7981 100.8285 C 0 0 0 0 0 0 92.3877 86.4053 102.0597 O 0 0 0 0 0 0 93.1877 84.5044 100.3468 C 0 0 0 0 0 0 94.0520 82.3723 101.1131 C 0 0 0 0 0 0 97.1936 84.6064 99.9493 Cl 0 0 0 0 0 0 96.7017 81.7378 101.1280 Cl 0 0 0 0 0 0 92.9684 83.2254 100.8723 C 0 0 0 0 0 0 87.0858 88.5938 100.6194 H 0 0 0 0 0 0 92.2945 90.8837 101.9381 H 0 0 0 0 0 0 92.4683 88.4377 101.5684 H 0 0 0 0 0 0 88.0769 90.7040 101.1450 H 0 0 0 0 0 0 89.4646 85.4996 99.6633 H 0 0 0 0 0 0 88.7625 85.3195 102.5568 H 0 0 0 0 0 0 90.0692 84.4072 101.7712 H 0 0 0 0 0 0 88.3879 84.1860 101.2408 H 0 0 0 0 0 0 91.6294 85.3537 99.2058 H 0 0 0 0 0 0 92.0494 92.6540 102.1842 H 0 0 0 0 0 0 90.6794 95.0432 101.4137 H 0 0 0 0 0 0 90.3669 94.7601 103.1394 H 0 0 0 0 0 0 91.9632 82.8968 101.0918 H 0 0 0 0 0 0 93.8828 81.3857 101.5186 H 0 0 0 0 0 0 94.6598 85.9168 99.6567 H 0 0 0 0 0 0 91.9512 97.1129 101.9835 H 0 0 0 0 0 0 91.6388 96.8298 103.7093 H 0 0 0 0 0 0 93.9356 94.8586 104.1699 H 0 0 0 0 0 0 93.0300 93.3848 103.7642 H 0 0 0 0 0 0 92.2685 94.6526 104.7488 H 0 0 0 0 0 0 94.3739 95.2557 101.7493 H 0 0 0 0 0 0 93.4683 93.7819 101.3435 H 0 0 0 0 0 0 93.0193 95.3328 100.6022 H 0 0 0 0 0 0 93.5796 98.1726 103.3665 H 0 0 0 0 0 0 93.9964 96.7329 104.0547 H 0 0 0 0 0 0 94.3306 96.9833 102.3996 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 6 2 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 33 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 56 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 25 1 0 0 0 22 27 2 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 23 30 1 0 0 0 24 28 1 0 0 0 24 47 1 0 0 0 25 28 1 0 0 0 25 41 1 0 0 0 26 29 2 0 0 0 26 31 1 0 0 0 28 32 2 0 0 0 29 32 1 0 0 0 29 46 1 0 0 0 32 45 1 0 0 0 16 58 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.366 -0.0431 0.45 -0.131 -0.212 0.411 -0.215 0.284 0.0117 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.664 0.0804 -0.0618 -0.0718 0.0804 -0.153 0.364 -0.0618 -0.0804 -0.0804 -0.0618 0.447 0.0618 0.0618 0.0618 0.122 0.0301 0.0301 0.0301 0.454 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 C.ar C.ar N.am C.ar O.2 C.ar C.ar Cl Cl C.ar H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 2 2 8 2 4 2 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -6.73434 -9.69545 5.27298 -2.31187 > -37.2657 -8.98485 -26.1407 -2.14019 $$$$ 1SPH1-000-204 CONCORD 4.0.7 3D 1.00000 ... 58 60 0 0 1 0 1 90.1745 90.9516 101.5654 C 0 0 0 0 0 0 91.4140 90.3119 101.6849 C 0 0 0 0 0 0 91.5121 88.9311 101.4761 C 0 0 0 0 0 0 89.0332 90.2104 101.2372 C 0 0 0 0 0 0 89.1312 88.8297 101.0285 C 0 0 0 0 0 0 90.3708 88.1899 101.1479 C 0 0 0 0 0 0 90.4928 86.7967 100.9414 N 0 0 0 0 0 0 87.9873 86.7883 100.4864 C 0 0 0 0 0 0 87.9641 88.1013 100.6976 N 0 0 0 0 0 0 86.9496 86.1929 100.2008 O 0 0 0 0 0 0 90.0710 92.4113 101.7861 C 0 0 0 0 0 0 88.9818 92.9734 101.6811 O 0 0 0 0 0 0 89.2875 86.0288 100.5973 C 0 0 2 0 0 0 89.1143 84.9047 101.6146 C 0 0 0 0 0 0 92.4309 95.1280 102.6591 C 0 0 0 0 0 0 93.6504 97.1765 103.2159 N 0 0 0 0 0 0 91.1553 93.1154 102.0980 N 0 0 0 0 0 0 91.0522 94.5653 102.3171 C 0 0 0 0 0 0 92.3239 96.6351 102.8870 C 0 0 0 0 0 0 92.9538 94.4579 103.9264 C 0 0 0 0 0 0 93.3921 94.8550 101.5058 C 0 0 0 0 0 0 91.6729 86.1940 101.0563 C 0 0 0 0 0 0 92.0925 85.3666 100.1033 N 0 0 0 0 0 0 92.3877 86.4053 102.0597 O 0 0 0 0 0 0 94.4906 84.9301 100.0622 C 0 0 0 0 0 0 93.1877 84.5044 100.3468 C 0 0 0 0 0 0 95.5742 84.0771 100.3030 C 0 0 0 0 0 0 97.1936 84.6064 99.9494 Cl 0 0 0 0 0 0 94.0520 82.3722 101.1131 C 0 0 0 0 0 0 92.9684 83.2254 100.8723 C 0 0 0 0 0 0 95.3549 82.7981 100.8285 C 0 0 0 0 0 0 87.0858 88.5938 100.6194 H 0 0 0 0 0 0 92.2945 90.8837 101.9381 H 0 0 0 0 0 0 92.4683 88.4377 101.5684 H 0 0 0 0 0 0 88.0769 90.7039 101.1450 H 0 0 0 0 0 0 89.4646 85.4996 99.6633 H 0 0 0 0 0 0 88.7625 85.3195 102.5569 H 0 0 0 0 0 0 90.0692 84.4072 101.7712 H 0 0 0 0 0 0 88.3879 84.1860 101.2409 H 0 0 0 0 0 0 91.6294 85.3537 99.2058 H 0 0 0 0 0 0 92.0494 92.6540 102.1842 H 0 0 0 0 0 0 90.6793 95.0432 101.4136 H 0 0 0 0 0 0 90.3669 94.7601 103.1394 H 0 0 0 0 0 0 93.8828 81.3857 101.5186 H 0 0 0 0 0 0 91.9632 82.8968 101.0918 H 0 0 0 0 0 0 94.6598 85.9168 99.6567 H 0 0 0 0 0 0 96.1909 82.1400 101.0144 H 0 0 0 0 0 0 91.9512 97.1129 101.9835 H 0 0 0 0 0 0 91.6388 96.8298 103.7093 H 0 0 0 0 0 0 93.9356 94.8586 104.1699 H 0 0 0 0 0 0 93.0300 93.3848 103.7642 H 0 0 0 0 0 0 92.2685 94.6526 104.7488 H 0 0 0 0 0 0 94.3739 95.2557 101.7493 H 0 0 0 0 0 0 93.4683 93.7819 101.3435 H 0 0 0 0 0 0 93.0193 95.3328 100.6022 H 0 0 0 0 0 0 93.5796 98.1726 103.3665 H 0 0 0 0 0 0 93.9964 96.7329 104.0547 H 0 0 0 0 0 0 94.3306 96.9833 102.3996 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 6 2 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 56 1 0 0 0 16 57 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 26 1 0 0 0 23 40 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 25 46 1 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 31 2 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 29 44 1 0 0 0 30 45 1 0 0 0 31 47 1 0 0 0 16 58 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.366 -0.0431 0.45 -0.131 -0.212 0.411 -0.215 0.284 0.0117 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.664 -0.0718 -0.153 -0.0618 0.364 0.0804 -0.0804 -0.0618 -0.0618 -0.0618 0.447 0.0618 0.0618 0.0618 0.122 0.0301 0.0301 0.0301 0.454 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 N.am O.2 C.ar C.ar C.ar Cl C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 8 4 2 2 2 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -6.73434 -9.69545 5.27298 -2.31187 > -37.2656 -8.98482 -26.1406 -2.14018 $$$$ 1SPH1-000-177 CONCORD 4.0.7 3D 1.00000 ... 67 69 0 0 1 0 1 90.3032 91.5759 101.6323 C 0 0 0 0 0 0 91.5468 90.9446 101.7535 C 0 0 0 0 0 0 91.6545 89.5644 101.5451 C 0 0 0 0 0 0 89.1673 90.8270 101.3026 C 0 0 0 0 0 0 89.2750 89.4469 101.0941 C 0 0 0 0 0 0 90.5186 88.8155 101.2154 C 0 0 0 0 0 0 90.6504 87.4231 101.0092 N 0 0 0 0 0 0 88.1455 87.3979 100.5508 C 0 0 0 0 0 0 88.1132 88.7107 100.7618 N 0 0 0 0 0 0 87.1122 86.7955 100.2639 O 0 0 0 0 0 0 90.1895 93.0349 101.8527 C 0 0 0 0 0 0 89.0967 93.5896 101.7461 O 0 0 0 0 0 0 89.4507 86.6471 100.6636 C 0 0 2 0 0 0 89.2835 85.5205 101.6820 C 0 0 0 0 0 0 88.3363 84.4638 101.1209 C 0 0 0 0 0 0 88.7051 86.0863 102.9760 C 0 0 0 0 0 0 92.5300 95.7675 102.7285 C 0 0 0 0 0 0 93.7349 97.8242 103.2867 N 0 0 0 0 0 0 91.2686 93.7463 102.1659 N 0 0 0 0 0 0 91.1557 95.1955 102.3848 C 0 0 0 0 0 0 92.4126 97.2738 102.9561 C 0 0 0 0 0 0 93.0556 95.1010 103.9966 C 0 0 0 0 0 0 93.4945 95.5008 101.5765 C 0 0 0 0 0 0 91.8343 86.8284 101.1258 C 0 0 0 0 0 0 92.2615 86.0053 100.1725 N 0 0 0 0 0 0 92.5454 87.0431 102.1310 O 0 0 0 0 0 0 93.5421 85.4115 100.2720 C 0 0 0 0 0 0 94.6576 86.0574 99.7259 C 0 0 0 0 0 0 95.9246 85.4700 99.8244 C 0 0 0 0 0 0 94.9605 83.5906 101.0153 C 0 0 0 0 0 0 93.6935 84.1781 100.9167 C 0 0 0 0 0 0 96.0761 84.2365 100.4691 C 0 0 0 0 0 0 97.1277 86.1668 99.2354 C 0 0 0 0 0 0 87.2318 89.1973 100.6824 H 0 0 0 0 0 0 92.4231 91.5223 102.0079 H 0 0 0 0 0 0 92.6139 89.0774 101.6386 H 0 0 0 0 0 0 88.2079 91.3140 101.2090 H 0 0 0 0 0 0 89.6325 86.1189 99.7299 H 0 0 0 0 0 0 90.2520 85.0683 101.8850 H 0 0 0 0 0 0 91.6720 85.8039 99.3774 H 0 0 0 0 0 0 92.1659 93.2909 102.2534 H 0 0 0 0 0 0 88.4508 83.5392 101.6827 H 0 0 0 0 0 0 88.5728 84.2839 100.0743 H 0 0 0 0 0 0 87.3100 84.8150 101.2056 H 0 0 0 0 0 0 88.6291 85.2930 103.7166 H 0 0 0 0 0 0 89.3574 86.8719 103.3517 H 0 0 0 0 0 0 87.7168 86.4973 102.7821 H 0 0 0 0 0 0 90.7807 95.6707 101.4807 H 0 0 0 0 0 0 90.4679 95.3858 103.2061 H 0 0 0 0 0 0 95.0774 82.6391 101.5127 H 0 0 0 0 0 0 92.8330 83.6797 101.3380 H 0 0 0 0 0 0 94.5407 87.0090 99.2285 H 0 0 0 0 0 0 97.0535 83.7834 100.5451 H 0 0 0 0 0 0 92.0379 97.7491 102.0519 H 0 0 0 0 0 0 91.7250 97.4640 103.7774 H 0 0 0 0 0 0 94.0345 95.5083 104.2414 H 0 0 0 0 0 0 93.1394 94.0284 103.8346 H 0 0 0 0 0 0 92.3680 95.2912 104.8180 H 0 0 0 0 0 0 94.4733 95.9081 101.8213 H 0 0 0 0 0 0 93.5783 94.4282 101.4145 H 0 0 0 0 0 0 93.1198 95.9760 100.6723 H 0 0 0 0 0 0 97.5721 86.8188 99.9845 H 0 0 0 0 0 0 96.8194 86.7590 98.3764 H 0 0 0 0 0 0 97.8587 85.4248 98.9209 H 0 0 0 0 0 0 93.6573 98.8198 103.4371 H 0 0 0 0 0 0 94.0828 97.3830 104.1260 H 0 0 0 0 0 0 94.4174 97.6355 102.4712 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 6 2 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 34 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 39 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 20 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 17 23 1 0 0 0 18 21 1 0 0 0 18 65 1 0 0 0 18 66 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 59 1 0 0 0 23 60 1 0 0 0 23 61 1 0 0 0 24 25 1 0 0 0 24 26 2 0 0 0 25 27 1 0 0 0 25 40 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 32 2 0 0 0 29 33 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 53 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 18 67 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.366 -0.0425 0.451 -0.131 -0.212 0.411 -0.215 0.289 0.0296 -0.0559 -0.0559 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.664 -0.0718 -0.153 0.364 -0.0618 -0.0441 -0.0618 -0.0618 -0.0618 -0.0392 0.447 0.0618 0.0618 0.0618 0.122 0.0367 0.454 0.439 0.0235 0.0235 0.0235 0.0235 0.0235 0.0235 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.0278 0.0278 0.0278 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 N.am O.2 C.ar C.ar C.ar C.ar C.ar C.ar C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 1 1 8 8 1 1 1 1 2 8 4 2 2 2 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 88.0821 -4.82479 96.3976 -3.49066 > -37.2206 -8.12975 -27.032 -2.05887 $$$$ 1SPH1-000-180 CONCORD 4.0.7 3D 1.00000 ... 67 69 0 0 1 0 1 90.3027 91.5759 101.6322 C 0 0 0 0 0 0 91.5463 90.9446 101.7535 C 0 0 0 0 0 0 91.6540 89.5644 101.5451 C 0 0 0 0 0 0 89.1668 90.8270 101.3026 C 0 0 0 0 0 0 89.2745 89.4469 101.0941 C 0 0 0 0 0 0 90.5181 88.8156 101.2153 C 0 0 0 0 0 0 90.6498 87.4231 101.0092 N 0 0 0 0 0 0 88.1449 87.3979 100.5508 C 0 0 0 0 0 0 88.1127 88.7107 100.7618 N 0 0 0 0 0 0 87.1118 86.7954 100.2639 O 0 0 0 0 0 0 90.1890 93.0349 101.8526 C 0 0 0 0 0 0 89.0963 93.5896 101.7461 O 0 0 0 0 0 0 89.4501 86.6471 100.6634 C 0 0 2 0 0 0 89.2829 85.5205 101.6820 C 0 0 0 0 0 0 88.3358 84.4639 101.1208 C 0 0 0 0 0 0 88.7047 86.0864 102.9759 C 0 0 0 0 0 0 92.5296 95.7675 102.7284 C 0 0 0 0 0 0 93.7344 97.8242 103.2867 N 0 0 0 0 0 0 91.2682 93.7463 102.1658 N 0 0 0 0 0 0 91.1551 95.1954 102.3847 C 0 0 0 0 0 0 92.4122 97.2738 102.9560 C 0 0 0 0 0 0 93.0552 95.1010 103.9966 C 0 0 0 0 0 0 93.4941 95.5008 101.5765 C 0 0 0 0 0 0 97.1272 86.1668 99.2354 C 0 0 0 0 0 0 91.8337 86.8284 101.1256 C 0 0 0 0 0 0 95.9241 85.4700 99.8243 C 0 0 0 0 0 0 92.2610 86.0053 100.1725 N 0 0 0 0 0 0 92.5448 87.0431 102.1310 O 0 0 0 0 0 0 94.6571 86.0574 99.7259 C 0 0 0 0 0 0 97.6705 86.9637 100.1511 F 0 0 0 0 0 0 96.7503 86.8906 98.1851 F 0 0 0 0 0 0 98.0207 85.2597 98.8508 F 0 0 0 0 0 0 93.5416 85.4116 100.2720 C 0 0 0 0 0 0 96.0755 84.2365 100.4689 C 0 0 0 0 0 0 94.9599 83.5906 101.0152 C 0 0 0 0 0 0 93.6930 84.1781 100.9167 C 0 0 0 0 0 0 87.2312 89.1973 100.6823 H 0 0 0 0 0 0 92.4227 91.5223 102.0078 H 0 0 0 0 0 0 92.6134 89.0774 101.6386 H 0 0 0 0 0 0 88.2075 91.3140 101.2090 H 0 0 0 0 0 0 89.6320 86.1190 99.7298 H 0 0 0 0 0 0 90.2515 85.0683 101.8850 H 0 0 0 0 0 0 91.6715 85.8039 99.3774 H 0 0 0 0 0 0 92.1653 93.2908 102.2533 H 0 0 0 0 0 0 88.4502 83.5392 101.6827 H 0 0 0 0 0 0 88.5723 84.2839 100.0743 H 0 0 0 0 0 0 87.3095 84.8150 101.2056 H 0 0 0 0 0 0 88.6286 85.2930 103.7165 H 0 0 0 0 0 0 89.3569 86.8719 103.3516 H 0 0 0 0 0 0 87.7162 86.4973 102.7820 H 0 0 0 0 0 0 90.7803 95.6707 101.4806 H 0 0 0 0 0 0 90.4673 95.3857 103.2061 H 0 0 0 0 0 0 95.0768 82.6391 101.5126 H 0 0 0 0 0 0 92.8325 83.6797 101.3379 H 0 0 0 0 0 0 94.5402 87.0090 99.2284 H 0 0 0 0 0 0 97.0529 83.7834 100.5450 H 0 0 0 0 0 0 92.0374 97.7491 102.0519 H 0 0 0 0 0 0 91.7245 97.4641 103.7773 H 0 0 0 0 0 0 94.0340 95.5083 104.2413 H 0 0 0 0 0 0 93.1389 94.0284 103.8345 H 0 0 0 0 0 0 92.3675 95.2912 104.8179 H 0 0 0 0 0 0 94.4729 95.9081 101.8213 H 0 0 0 0 0 0 93.5778 94.4282 101.4145 H 0 0 0 0 0 0 93.1193 95.9760 100.6723 H 0 0 0 0 0 0 93.6568 98.8198 103.4371 H 0 0 0 0 0 0 94.0823 97.3830 104.1260 H 0 0 0 0 0 0 94.4170 97.6356 102.4713 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 3 6 2 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 37 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 42 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 20 1 0 0 0 17 21 1 0 0 0 17 22 1 0 0 0 17 23 1 0 0 0 18 21 1 0 0 0 18 65 1 0 0 0 18 66 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 57 1 0 0 0 21 58 1 0 0 0 22 59 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 23 62 1 0 0 0 23 63 1 0 0 0 23 64 1 0 0 0 24 26 1 0 0 0 24 30 1 0 0 0 24 31 1 0 0 0 24 32 1 0 0 0 25 27 1 0 0 0 25 28 2 0 0 0 26 29 2 0 0 0 26 34 1 0 0 0 27 33 1 0 0 0 27 43 1 0 0 0 29 33 1 0 0 0 29 55 1 0 0 0 33 36 2 0 0 0 34 35 2 0 0 0 34 56 1 0 0 0 35 36 1 0 0 0 35 53 1 0 0 0 36 54 1 0 0 0 18 67 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.366 -0.0425 0.451 -0.131 -0.212 0.411 -0.215 0.289 0.0296 -0.0559 -0.0559 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.418 0.664 0.0791 -0.0718 -0.153 -0.0618 -0.166 -0.166 -0.166 0.364 -0.0618 -0.0618 -0.0618 0.447 0.0618 0.0618 0.0618 0.122 0.0367 0.454 0.439 0.0235 0.0235 0.0235 0.0235 0.0235 0.0235 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.3 C.2 C.ar N.am O.2 C.ar F F F C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 1 1 8 8 1 1 1 1 1 2 2 8 4 2 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 88.3147 -4.81947 96.6264 -3.49225 > -37.219 -8.12928 -27.0309 -2.0588 $$$$ 1SPH1-000-350 CONCORD 4.0.7 3D 1.00000 ... 55 57 0 0 0 0 1 93.6480 90.8378 102.8412 C 0 0 0 0 0 0 92.2643 91.0393 102.7757 C 0 0 0 0 0 0 91.4597 90.1447 102.0600 C 0 0 0 0 0 0 94.2272 89.7416 102.1910 C 0 0 0 0 0 0 93.4227 88.8470 101.4753 C 0 0 0 0 0 0 92.0388 89.0485 101.4097 C 0 0 0 0 0 0 91.2074 88.1578 100.6928 N 0 0 0 0 0 0 93.3248 86.8595 100.1301 C 0 0 0 0 0 0 94.0303 87.7463 100.8262 N 0 0 0 0 0 0 93.8922 85.9166 99.5808 O 0 0 0 0 0 0 94.4985 91.7835 103.5978 C 0 0 0 0 0 0 95.7144 91.6064 103.6554 O 0 0 0 0 0 0 91.8269 87.0103 100.0141 C 0 0 0 0 0 0 93.9196 94.8607 105.5747 C 0 0 0 0 0 0 93.9574 96.8920 106.9406 N 0 0 0 0 0 0 93.9482 92.8249 104.2155 N 0 0 0 0 0 0 94.7930 93.7642 104.9669 C 0 0 0 0 0 0 94.7976 95.8371 106.3559 C 0 0 0 0 0 0 93.1938 95.6089 104.4604 C 0 0 0 0 0 0 92.8959 94.2323 106.5160 C 0 0 0 0 0 0 87.2017 85.9901 104.0927 N 0 0 0 0 0 0 87.6550 86.1164 102.7001 C 0 0 0 0 0 0 89.8934 88.3540 100.6338 C 0 0 0 0 0 0 88.9649 87.2660 101.0141 C 0 0 0 0 0 0 88.5332 87.1457 102.3403 C 0 0 0 0 0 0 86.4383 85.0954 104.4053 O 0 0 0 0 0 0 87.5899 86.7803 104.9331 O 0 0 0 0 0 0 89.4496 89.4397 100.2633 O 0 0 0 0 0 0 87.2084 85.2075 101.7334 C 0 0 0 0 0 0 88.5183 86.3570 100.0475 C 0 0 0 0 0 0 87.6401 85.3278 100.4071 C 0 0 0 0 0 0 91.3617 86.1005 100.3875 H 0 0 0 0 0 0 91.5688 87.0576 98.9582 H 0 0 0 0 0 0 95.0315 87.6304 100.8936 H 0 0 0 0 0 0 91.8174 91.8850 103.2773 H 0 0 0 0 0 0 90.3921 90.3002 102.0095 H 0 0 0 0 0 0 95.2947 89.5861 102.2415 H 0 0 0 0 0 0 87.2955 84.6266 99.6615 H 0 0 0 0 0 0 88.8513 86.4499 99.0243 H 0 0 0 0 0 0 88.8777 87.8469 103.0860 H 0 0 0 0 0 0 86.5309 84.4135 102.0110 H 0 0 0 0 0 0 92.9500 92.9703 104.1682 H 0 0 0 0 0 0 95.3107 93.2307 105.7615 H 0 0 0 0 0 0 95.5229 94.2123 104.2960 H 0 0 0 0 0 0 95.3152 95.3037 107.1504 H 0 0 0 0 0 0 95.5275 96.2852 105.6849 H 0 0 0 0 0 0 92.5718 96.3897 104.8932 H 0 0 0 0 0 0 92.5685 94.9137 103.9042 H 0 0 0 0 0 0 93.9236 96.0570 103.7893 H 0 0 0 0 0 0 92.2740 95.0131 106.9487 H 0 0 0 0 0 0 92.2707 93.5371 105.9598 H 0 0 0 0 0 0 93.4134 93.6987 107.3105 H 0 0 0 0 0 0 94.5377 97.5374 107.4569 H 0 0 0 0 0 0 93.4770 97.3872 106.2031 H 0 0 0 0 0 0 93.2331 96.4471 107.6068 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 6 2 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 34 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 53 1 0 0 0 15 54 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 26 2 0 0 0 21 27 2 0 0 0 22 25 2 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 28 2 0 0 0 24 25 1 0 0 0 24 30 2 0 0 0 25 40 1 0 0 0 29 31 2 0 0 0 29 41 1 0 0 0 30 31 1 0 0 0 30 39 1 0 0 0 31 38 1 0 0 0 15 55 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.447 -0.132 -0.212 0.411 -0.215 0.271 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.35 0.489 0.418 0.125 -0.0618 0.0807 0.0807 -0.214 -0.0618 -0.0618 -0.0618 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.439 0.103 0.103 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 N.pl3 C.ar C.2 C.ar C.ar O.2 O.2 O.2 C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 0 2 2 2 2 4 4 4 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -28.567 -4.97422 -16.73 -6.86276 > -37.2098 -7.08307 -22.0723 -8.05439 $$$$ 1SPH1-000-857 CONCORD 4.0.7 3D 1.00000 ... 51 53 0 0 1 0 1 94.1809 89.0620 102.0102 C 0 0 0 0 0 0 93.3893 88.0553 101.2885 N 0 0 0 0 0 0 92.2603 88.6884 100.5920 C 0 0 2 0 0 0 92.2487 90.0711 101.0908 N 0 0 0 0 0 0 93.1874 90.2213 102.2118 C 0 0 0 0 0 0 90.9582 87.9799 100.8799 C 0 0 0 0 0 0 90.5615 87.8693 102.0389 O 0 0 0 0 0 0 87.0854 85.6168 99.1290 N 0 0 0 0 0 0 90.2403 87.4756 99.8803 N 0 0 0 0 0 0 88.9727 86.7859 100.1605 C 0 0 0 0 0 0 88.3529 86.3064 98.8488 C 0 0 0 0 0 0 91.5673 92.4067 101.1815 C 0 0 0 0 0 0 90.8314 92.8729 102.1733 N 0 0 0 0 0 0 92.4785 93.4955 100.7637 C 0 0 0 0 0 0 91.4947 91.0491 100.5968 C 0 0 0 0 0 0 91.1982 94.1981 102.4363 O 0 0 0 0 0 0 92.2143 94.5479 101.5500 C 0 0 0 0 0 0 90.7371 90.8253 99.6540 O 0 0 0 0 0 0 92.9036 95.8899 101.4860 C 0 0 0 0 0 0 93.6573 86.7528 101.2686 C 0 0 0 0 0 0 94.7068 86.2796 101.9347 N 0 0 0 0 0 0 92.9228 85.9733 100.6240 O 0 0 0 0 0 0 94.4390 84.0505 102.8846 C 0 0 0 0 0 0 94.9920 84.8937 101.9135 C 0 0 0 0 0 0 94.7211 82.6793 102.8637 C 0 0 0 0 0 0 94.1880 81.8661 103.8000 F 0 0 0 0 0 0 96.1093 82.9950 100.9006 C 0 0 0 0 0 0 95.8271 84.3661 100.9216 C 0 0 0 0 0 0 95.5563 82.1516 101.8716 C 0 0 0 0 0 0 95.0451 89.3772 101.4293 H 0 0 0 0 0 0 94.5385 88.6764 102.9627 H 0 0 0 0 0 0 92.6764 90.1424 103.1689 H 0 0 0 0 0 0 93.6919 91.1847 102.1790 H 0 0 0 0 0 0 92.3820 88.6512 99.5116 H 0 0 0 0 0 0 93.2155 93.4504 99.9755 H 0 0 0 0 0 0 95.3002 86.9094 102.4556 H 0 0 0 0 0 0 90.5661 87.5664 98.9286 H 0 0 0 0 0 0 96.7535 82.5879 100.1354 H 0 0 0 0 0 0 96.2536 85.0166 100.1725 H 0 0 0 0 0 0 93.7947 84.4575 103.6499 H 0 0 0 0 0 0 95.7740 81.0938 101.8555 H 0 0 0 0 0 0 89.1603 85.9311 100.8069 H 0 0 0 0 0 0 88.2885 87.4717 100.6555 H 0 0 0 0 0 0 92.3687 96.5399 100.7968 H 0 0 0 0 0 0 93.9261 95.7561 101.1389 H 0 0 0 0 0 0 92.9129 96.3404 102.4764 H 0 0 0 0 0 0 88.1655 87.1613 98.2024 H 0 0 0 0 0 0 89.0372 85.6205 98.3538 H 0 0 0 0 0 0 86.6756 85.2998 98.2620 H 0 0 0 0 0 0 87.2595 84.8231 99.7291 H 0 0 0 0 0 0 86.4063 86.2977 99.6205 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 8 11 1 0 0 0 8 49 1 0 0 0 8 50 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 16 1 0 0 0 14 17 2 0 0 0 14 35 1 0 0 0 15 18 2 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 21 24 1 0 0 0 21 36 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 23 40 1 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 29 2 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 27 38 1 0 0 0 28 39 1 0 0 0 29 41 1 0 0 0 8 51 1 0 0 0 M END > 0.213 -0.0296 0.471 -0.0898 0.207 0.516 -0.204 -0.331 -0.167 0.189 0.138 0.124 0 -0.0618 0.418 0 -0.0441 -0.214 -0.0392 0.663 -0.0721 -0.153 -0.0618 0.364 0.199 -0.199 -0.0618 -0.0618 -0.0618 0.109 0.109 0.109 0.109 0.209 0.0618 0.454 0.439 0.0618 0.0618 0.0618 0.0618 0.108 0.108 0.0278 0.0278 0.0278 0.098 0.098 0.336 0.336 0.336 > C.3 N.am C.3 N.am C.3 C.2 O.2 N.3 N.am C.3 C.3 C.ar N.ar C.ar C.2 O.3 C.ar O.2 C.3 C.2 N.am O.2 C.ar C.ar C.ar F C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H > 1 8 1 8 1 2 4 8 8 1 1 2 0 2 2 12 2 4 1 2 8 4 2 2 2 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -34.139 -3.47611 -23.4023 -7.26055 > -37.1998 -4.41801 -24.8339 -7.94784 $$$$ 1SPH1-000-247 CONCORD 4.0.7 3D 1.00000 ... 56 58 0 0 0 0 1 93.6487 90.8377 102.8413 C 0 0 0 0 0 0 92.2649 91.0393 102.7758 C 0 0 0 0 0 0 91.4602 90.1447 102.0601 C 0 0 0 0 0 0 94.2278 89.7415 102.1911 C 0 0 0 0 0 0 93.4233 88.8469 101.4755 C 0 0 0 0 0 0 92.0394 89.0484 101.4099 C 0 0 0 0 0 0 91.2080 88.1577 100.6929 N 0 0 0 0 0 0 93.3253 86.8594 100.1302 C 0 0 0 0 0 0 94.0310 87.7462 100.8263 N 0 0 0 0 0 0 93.8928 85.9165 99.5809 O 0 0 0 0 0 0 94.4991 91.7834 103.5979 C 0 0 0 0 0 0 95.7150 91.6063 103.6555 O 0 0 0 0 0 0 91.8274 87.0102 100.0142 C 0 0 0 0 0 0 93.9202 94.8606 105.5749 C 0 0 0 0 0 0 93.9580 96.8918 106.9407 N 0 0 0 0 0 0 93.9489 92.8248 104.2156 N 0 0 0 0 0 0 94.7937 93.7641 104.9671 C 0 0 0 0 0 0 94.7983 95.8370 106.3560 C 0 0 0 0 0 0 93.1944 95.6089 104.4605 C 0 0 0 0 0 0 92.8966 94.2322 106.5161 C 0 0 0 0 0 0 89.8939 88.3540 100.6339 C 0 0 0 0 0 0 88.9655 87.2660 101.0142 C 0 0 0 0 0 0 88.5338 87.1457 102.3405 C 0 0 0 0 0 0 89.4502 89.4397 100.2633 O 0 0 0 0 0 0 87.6555 86.1165 102.7001 C 0 0 0 0 0 0 88.5189 86.3570 100.0475 C 0 0 0 0 0 0 87.6406 85.3278 100.4073 C 0 0 0 0 0 0 87.2088 85.2076 101.7335 C 0 0 0 0 0 0 87.1899 85.9868 104.1308 C 0 0 0 0 0 0 91.3623 86.1004 100.3876 H 0 0 0 0 0 0 91.5693 87.0576 98.9583 H 0 0 0 0 0 0 95.0321 87.6303 100.8938 H 0 0 0 0 0 0 91.8180 91.8848 103.2774 H 0 0 0 0 0 0 90.3927 90.3002 102.0096 H 0 0 0 0 0 0 95.2953 89.5860 102.2417 H 0 0 0 0 0 0 87.2960 84.6267 99.6615 H 0 0 0 0 0 0 88.8519 86.4499 99.0244 H 0 0 0 0 0 0 88.8783 87.8469 103.0861 H 0 0 0 0 0 0 86.5314 84.4136 102.0110 H 0 0 0 0 0 0 92.9505 92.9702 104.1684 H 0 0 0 0 0 0 95.3112 93.2306 105.7617 H 0 0 0 0 0 0 95.5236 94.2121 104.2961 H 0 0 0 0 0 0 86.2792 86.5657 104.2697 H 0 0 0 0 0 0 87.9628 86.3605 104.7990 H 0 0 0 0 0 0 86.9920 84.9406 104.3542 H 0 0 0 0 0 0 95.3158 95.3036 107.1506 H 0 0 0 0 0 0 95.5281 96.2851 105.6850 H 0 0 0 0 0 0 92.5724 96.3896 104.8933 H 0 0 0 0 0 0 92.5691 94.9137 103.9043 H 0 0 0 0 0 0 93.9243 96.0569 103.7894 H 0 0 0 0 0 0 92.2746 95.0131 106.9488 H 0 0 0 0 0 0 92.2713 93.5370 105.9599 H 0 0 0 0 0 0 93.4140 93.6987 107.3106 H 0 0 0 0 0 0 94.5384 97.5373 107.4571 H 0 0 0 0 0 0 93.4777 97.3871 106.2032 H 0 0 0 0 0 0 93.2336 96.4469 107.6068 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 6 2 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 54 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 1 0 0 0 21 24 2 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 25 1 0 0 0 23 38 1 0 0 0 25 28 2 0 0 0 25 29 1 0 0 0 26 27 2 0 0 0 26 37 1 0 0 0 27 28 1 0 0 0 27 36 1 0 0 0 28 39 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 15 56 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.447 -0.132 -0.212 0.411 -0.215 0.271 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.418 0.125 -0.0618 -0.214 -0.0441 -0.0618 -0.0618 -0.0618 -0.0392 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.439 0.103 0.103 0.0278 0.0278 0.0278 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 C.ar C.ar O.2 C.ar C.ar C.ar C.ar C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 2 2 2 4 2 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -28.5374 -5.00385 -16.7285 -6.80503 > -37.1817 -7.12817 -22.0727 -7.98083 $$$$ 1SPH1-000-352 CONCORD 4.0.7 3D 1.00000 ... 50 51 0 0 0 0 1 93.6556 90.8370 102.8374 C 0 0 0 0 0 0 92.2718 91.0386 102.7719 C 0 0 0 0 0 0 91.4672 90.1440 102.0562 C 0 0 0 0 0 0 94.2347 89.7407 102.1872 C 0 0 0 0 0 0 93.4302 88.8462 101.4715 C 0 0 0 0 0 0 92.0463 89.0478 101.4061 C 0 0 0 0 0 0 91.2148 88.1571 100.6891 N 0 0 0 0 0 0 93.3321 86.8588 100.1263 C 0 0 0 0 0 0 94.0378 87.7456 100.8224 N 0 0 0 0 0 0 93.8995 85.9158 99.5770 O 0 0 0 0 0 0 94.5061 91.7827 103.5940 C 0 0 0 0 0 0 95.7220 91.6056 103.6515 O 0 0 0 0 0 0 91.8342 87.0096 100.0104 C 0 0 0 0 0 0 93.9274 94.8599 105.5709 C 0 0 0 0 0 0 93.9653 96.8912 106.9368 N 0 0 0 0 0 0 93.9558 92.8241 104.2117 N 0 0 0 0 0 0 94.8008 93.7635 104.9631 C 0 0 0 0 0 0 94.8055 95.8363 106.3521 C 0 0 0 0 0 0 93.2016 95.6082 104.4566 C 0 0 0 0 0 0 92.9038 94.2316 106.5122 C 0 0 0 0 0 0 89.9007 88.3534 100.6301 C 0 0 0 0 0 0 89.4569 89.4344 100.2464 O 0 0 0 0 0 0 88.9536 87.2491 101.0345 C 0 0 0 0 0 0 87.6046 87.6994 100.8848 O 0 0 0 0 0 0 86.6594 86.6920 101.2543 C 0 0 0 0 0 0 91.3690 86.0998 100.3837 H 0 0 0 0 0 0 91.5760 87.0570 98.9545 H 0 0 0 0 0 0 95.0388 87.6296 100.8898 H 0 0 0 0 0 0 91.8250 91.8843 103.2736 H 0 0 0 0 0 0 90.3996 90.2996 102.0057 H 0 0 0 0 0 0 95.3022 89.5852 102.2377 H 0 0 0 0 0 0 89.1182 86.3800 100.4010 H 0 0 0 0 0 0 89.1329 86.9798 102.0733 H 0 0 0 0 0 0 92.9577 92.9696 104.1645 H 0 0 0 0 0 0 95.3183 93.2300 105.7577 H 0 0 0 0 0 0 95.5307 94.2115 104.2921 H 0 0 0 0 0 0 85.6501 87.0770 101.1252 H 0 0 0 0 0 0 86.7972 85.8165 100.6234 H 0 0 0 0 0 0 86.8118 86.4162 102.2957 H 0 0 0 0 0 0 95.3230 95.3029 107.1466 H 0 0 0 0 0 0 95.5354 96.2844 105.6810 H 0 0 0 0 0 0 92.5797 96.3890 104.8894 H 0 0 0 0 0 0 92.5763 94.9129 103.9004 H 0 0 0 0 0 0 93.9314 96.0562 103.7854 H 0 0 0 0 0 0 92.2819 95.0124 106.9450 H 0 0 0 0 0 0 92.2785 93.5364 105.9560 H 0 0 0 0 0 0 93.4213 93.6980 107.3067 H 0 0 0 0 0 0 94.5457 97.5366 107.4531 H 0 0 0 0 0 0 93.4848 97.3865 106.1993 H 0 0 0 0 0 0 93.2409 96.4465 107.6031 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 6 2 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 28 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 15 50 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.36 -0.109 0.447 -0.132 -0.212 0.411 -0.215 0.271 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.41 -0.217 0.172 -0.369 0.0373 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.0708 0.0708 0.439 0.103 0.103 0.0524 0.0524 0.0524 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.2 C.3 O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 2 4 1 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -28.2682 -3.73667 -17.4877 -7.04388 > -37.1523 -5.68657 -23.2065 -8.25928 $$$$ 1SPH1-000-348 CONCORD 4.0.7 3D 1.00000 ... 53 55 0 0 0 0 1 93.6486 90.8377 102.8416 C 0 0 0 0 0 0 92.2648 91.0392 102.7761 C 0 0 0 0 0 0 91.4602 90.1446 102.0604 C 0 0 0 0 0 0 94.2277 89.7415 102.1915 C 0 0 0 0 0 0 93.4233 88.8468 101.4758 C 0 0 0 0 0 0 92.0393 89.0484 101.4102 C 0 0 0 0 0 0 91.2080 88.1576 100.6932 N 0 0 0 0 0 0 93.3253 86.8594 100.1306 C 0 0 0 0 0 0 94.0309 87.7461 100.8267 N 0 0 0 0 0 0 93.8928 85.9164 99.5813 O 0 0 0 0 0 0 94.4990 91.7834 103.5982 C 0 0 0 0 0 0 95.7150 91.6062 103.6558 O 0 0 0 0 0 0 91.8273 87.0102 100.0145 C 0 0 0 0 0 0 93.9202 94.8606 105.5752 C 0 0 0 0 0 0 93.9580 96.8918 106.9410 N 0 0 0 0 0 0 93.9488 92.8248 104.2160 N 0 0 0 0 0 0 94.7936 93.7641 104.9675 C 0 0 0 0 0 0 94.7982 95.8369 106.3564 C 0 0 0 0 0 0 93.1944 95.6088 104.4608 C 0 0 0 0 0 0 92.8966 94.2322 106.5164 C 0 0 0 0 0 0 89.8939 88.3539 100.6343 C 0 0 0 0 0 0 88.9655 87.2660 101.0145 C 0 0 0 0 0 0 87.6555 86.1164 102.7005 C 0 0 0 0 0 0 88.5337 87.1457 102.3407 C 0 0 0 0 0 0 87.2088 85.2075 101.7338 C 0 0 0 0 0 0 89.4502 89.4396 100.2637 O 0 0 0 0 0 0 88.5189 86.3570 100.0478 C 0 0 0 0 0 0 87.6406 85.3278 100.4075 C 0 0 0 0 0 0 87.2392 86.0005 103.9794 F 0 0 0 0 0 0 86.3619 84.2151 102.0807 F 0 0 0 0 0 0 91.3622 86.1004 100.3879 H 0 0 0 0 0 0 91.5693 87.0575 98.9586 H 0 0 0 0 0 0 95.0320 87.6302 100.8941 H 0 0 0 0 0 0 91.8179 91.8848 103.2777 H 0 0 0 0 0 0 90.3928 90.3001 102.0099 H 0 0 0 0 0 0 95.2953 89.5859 102.2420 H 0 0 0 0 0 0 88.8519 86.4499 99.0247 H 0 0 0 0 0 0 87.2960 84.6266 99.6619 H 0 0 0 0 0 0 88.8782 87.8469 103.0864 H 0 0 0 0 0 0 92.9505 92.9702 104.1686 H 0 0 0 0 0 0 95.3112 93.2306 105.7620 H 0 0 0 0 0 0 95.5236 94.2121 104.2964 H 0 0 0 0 0 0 95.3157 95.3036 107.1510 H 0 0 0 0 0 0 95.5281 96.2850 105.6854 H 0 0 0 0 0 0 92.5724 96.3896 104.8936 H 0 0 0 0 0 0 92.5691 94.9136 103.9047 H 0 0 0 0 0 0 93.9243 96.0568 103.7897 H 0 0 0 0 0 0 92.2746 95.0130 106.9491 H 0 0 0 0 0 0 92.2713 93.5370 105.9602 H 0 0 0 0 0 0 93.4140 93.6986 107.3110 H 0 0 0 0 0 0 94.5384 97.5373 107.4574 H 0 0 0 0 0 0 93.4776 97.3871 106.2035 H 0 0 0 0 0 0 93.2336 96.4469 107.6072 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 6 2 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 33 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 26 2 0 0 0 22 24 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 23 29 1 0 0 0 24 39 1 0 0 0 25 28 1 0 0 0 25 30 1 0 0 0 27 28 2 0 0 0 27 37 1 0 0 0 28 38 1 0 0 0 15 53 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.447 -0.132 -0.212 0.411 -0.215 0.271 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.418 0.125 0.199 -0.0618 0.199 -0.214 -0.0618 -0.0618 -0.199 -0.199 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.439 0.103 0.103 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 C.ar C.ar C.ar C.ar O.2 C.ar C.ar F F H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 2 2 2 2 2 4 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -28.5017 -4.97009 -16.7274 -6.80425 > -37.1397 -7.08498 -22.07 -7.98475 $$$$ 1SPH1-000-345 CONCORD 4.0.7 3D 1.00000 ... 53 55 0 0 0 0 1 93.6486 90.8376 102.8417 C 0 0 0 0 0 0 92.2648 91.0392 102.7761 C 0 0 0 0 0 0 91.4602 90.1446 102.0604 C 0 0 0 0 0 0 94.2278 89.7414 102.1915 C 0 0 0 0 0 0 93.4233 88.8468 101.4758 C 0 0 0 0 0 0 92.0393 89.0484 101.4102 C 0 0 0 0 0 0 91.2080 88.1576 100.6932 N 0 0 0 0 0 0 93.3253 86.8594 100.1306 C 0 0 0 0 0 0 94.0309 87.7461 100.8267 N 0 0 0 0 0 0 93.8928 85.9164 99.5813 O 0 0 0 0 0 0 94.4990 91.7834 103.5982 C 0 0 0 0 0 0 95.7150 91.6062 103.6558 O 0 0 0 0 0 0 91.8273 87.0102 100.0145 C 0 0 0 0 0 0 93.9202 94.8606 105.5752 C 0 0 0 0 0 0 93.9580 96.8918 106.9410 N 0 0 0 0 0 0 93.9488 92.8248 104.2160 N 0 0 0 0 0 0 94.7936 93.7641 104.9675 C 0 0 0 0 0 0 94.7982 95.8369 106.3564 C 0 0 0 0 0 0 93.1944 95.6088 104.4608 C 0 0 0 0 0 0 92.8966 94.2322 106.5164 C 0 0 0 0 0 0 89.8939 88.3539 100.6343 C 0 0 0 0 0 0 88.9655 87.2660 101.0145 C 0 0 0 0 0 0 88.5337 87.1457 102.3407 C 0 0 0 0 0 0 89.4502 89.4396 100.2637 O 0 0 0 0 0 0 87.6555 86.1165 102.7005 C 0 0 0 0 0 0 87.2392 86.0005 103.9794 F 0 0 0 0 0 0 88.5188 86.3570 100.0479 C 0 0 0 0 0 0 87.6406 85.3278 100.4075 C 0 0 0 0 0 0 87.2089 85.2076 101.7339 C 0 0 0 0 0 0 91.3623 86.1004 100.3879 H 0 0 0 0 0 0 91.5693 87.0575 98.9586 H 0 0 0 0 0 0 95.0320 87.6302 100.8941 H 0 0 0 0 0 0 91.8179 91.8848 103.2777 H 0 0 0 0 0 0 90.3928 90.3001 102.0099 H 0 0 0 0 0 0 95.2953 89.5859 102.2420 H 0 0 0 0 0 0 87.2960 84.6266 99.6619 H 0 0 0 0 0 0 88.8519 86.4499 99.0247 H 0 0 0 0 0 0 88.8782 87.8469 103.0864 H 0 0 0 0 0 0 86.5313 84.4136 102.0114 H 0 0 0 0 0 0 92.9505 92.9702 104.1687 H 0 0 0 0 0 0 95.3111 93.2306 105.7620 H 0 0 0 0 0 0 95.5236 94.2121 104.2965 H 0 0 0 0 0 0 95.3158 95.3035 107.1510 H 0 0 0 0 0 0 95.5281 96.2850 105.6854 H 0 0 0 0 0 0 92.5724 96.3896 104.8936 H 0 0 0 0 0 0 92.5691 94.9136 103.9047 H 0 0 0 0 0 0 93.9243 96.0568 103.7897 H 0 0 0 0 0 0 92.2746 95.0130 106.9491 H 0 0 0 0 0 0 92.2713 93.5370 105.9602 H 0 0 0 0 0 0 93.4140 93.6986 107.3110 H 0 0 0 0 0 0 94.5384 97.5373 107.4575 H 0 0 0 0 0 0 93.4776 97.3871 106.2035 H 0 0 0 0 0 0 93.2336 96.4469 107.6072 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 6 2 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 24 2 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 25 1 0 0 0 23 38 1 0 0 0 25 26 1 0 0 0 25 29 2 0 0 0 27 28 2 0 0 0 27 37 1 0 0 0 28 29 1 0 0 0 28 36 1 0 0 0 29 39 1 0 0 0 15 53 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.447 -0.132 -0.212 0.411 -0.215 0.271 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.418 0.125 -0.0618 -0.214 0.199 -0.199 -0.0618 -0.0618 -0.0618 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.439 0.103 0.103 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 C.ar C.ar O.2 C.ar F C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 2 2 2 4 2 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -28.5017 -4.97003 -16.7274 -6.80425 > -37.1397 -7.08495 -22.07 -7.98475 $$$$ 1SPH1-000-354 CONCORD 4.0.7 3D 1.00000 ... 53 55 0 0 0 0 1 93.6485 90.8375 102.8414 C 0 0 0 0 0 0 92.2648 91.0392 102.7759 C 0 0 0 0 0 0 91.4602 90.1446 102.0602 C 0 0 0 0 0 0 94.2277 89.7414 102.1912 C 0 0 0 0 0 0 93.4232 88.8468 101.4755 C 0 0 0 0 0 0 92.0394 89.0484 101.4100 C 0 0 0 0 0 0 91.2079 88.1576 100.6931 N 0 0 0 0 0 0 93.3253 86.8594 100.1303 C 0 0 0 0 0 0 94.0309 87.7461 100.8264 N 0 0 0 0 0 0 93.8927 85.9164 99.5810 O 0 0 0 0 0 0 94.4990 91.7833 103.5980 C 0 0 0 0 0 0 95.7150 91.6062 103.6555 O 0 0 0 0 0 0 91.8273 87.0102 100.0143 C 0 0 0 0 0 0 93.9202 94.8605 105.5750 C 0 0 0 0 0 0 93.9580 96.8917 106.9409 N 0 0 0 0 0 0 93.9488 92.8248 104.2157 N 0 0 0 0 0 0 94.7936 93.7640 104.9671 C 0 0 0 0 0 0 94.7982 95.8369 106.3561 C 0 0 0 0 0 0 93.1944 95.6088 104.4606 C 0 0 0 0 0 0 92.8966 94.2322 106.5162 C 0 0 0 0 0 0 89.8938 88.3539 100.6341 C 0 0 0 0 0 0 88.9654 87.2658 101.0143 C 0 0 0 0 0 0 88.5338 87.1455 102.3407 C 0 0 0 0 0 0 89.4501 89.4395 100.2635 O 0 0 0 0 0 0 87.6556 86.1163 102.7003 C 0 0 0 0 0 0 87.0696 85.9531 104.5003 Br 0 0 0 0 0 0 88.5188 86.3570 100.0477 C 0 0 0 0 0 0 87.6405 85.3277 100.4075 C 0 0 0 0 0 0 87.2088 85.2074 101.7338 C 0 0 0 0 0 0 91.3622 86.1003 100.3877 H 0 0 0 0 0 0 91.5692 87.0575 98.9584 H 0 0 0 0 0 0 95.0320 87.6302 100.8938 H 0 0 0 0 0 0 91.8179 91.8848 103.2775 H 0 0 0 0 0 0 90.3926 90.3000 102.0097 H 0 0 0 0 0 0 95.2953 89.5859 102.2417 H 0 0 0 0 0 0 87.2960 84.6265 99.6618 H 0 0 0 0 0 0 88.8519 86.4497 99.0246 H 0 0 0 0 0 0 88.8783 87.8467 103.0863 H 0 0 0 0 0 0 86.5314 84.4134 102.0113 H 0 0 0 0 0 0 92.9505 92.9701 104.1685 H 0 0 0 0 0 0 95.3112 93.2305 105.7617 H 0 0 0 0 0 0 95.5235 94.2121 104.2961 H 0 0 0 0 0 0 95.3157 95.3035 107.1506 H 0 0 0 0 0 0 95.5281 96.2850 105.6851 H 0 0 0 0 0 0 92.5723 96.3896 104.8934 H 0 0 0 0 0 0 92.5691 94.9135 103.9044 H 0 0 0 0 0 0 93.9242 96.0568 103.7895 H 0 0 0 0 0 0 92.2746 95.0129 106.9490 H 0 0 0 0 0 0 92.2713 93.5370 105.9600 H 0 0 0 0 0 0 93.4140 93.6986 107.3107 H 0 0 0 0 0 0 94.5384 97.5372 107.4572 H 0 0 0 0 0 0 93.4775 97.3870 106.2033 H 0 0 0 0 0 0 93.2336 96.4469 107.6071 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 6 2 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 24 2 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 25 1 0 0 0 23 38 1 0 0 0 25 26 1 0 0 0 25 29 2 0 0 0 27 28 2 0 0 0 27 37 1 0 0 0 28 29 1 0 0 0 28 36 1 0 0 0 29 39 1 0 0 0 15 53 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.447 -0.132 -0.212 0.411 -0.215 0.271 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.418 0.125 -0.0618 -0.214 0.0479 -0.0479 -0.0618 -0.0618 -0.0618 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.439 0.103 0.103 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 C.ar C.ar O.2 C.ar Br C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 2 2 2 4 2 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -28.5043 -4.97151 -16.7281 -6.80469 > -37.1383 -7.08445 -22.0716 -7.98226 $$$$ 1SPH1-000-331 CONCORD 4.0.7 3D 1.00000 ... 53 55 0 0 0 0 1 93.6487 90.8376 102.8413 C 0 0 0 0 0 0 92.2650 91.0392 102.7759 C 0 0 0 0 0 0 91.4603 90.1446 102.0602 C 0 0 0 0 0 0 94.2279 89.7415 102.1911 C 0 0 0 0 0 0 93.4234 88.8469 101.4754 C 0 0 0 0 0 0 92.0395 89.0484 101.4100 C 0 0 0 0 0 0 91.2081 88.1576 100.6930 N 0 0 0 0 0 0 93.3254 86.8593 100.1302 C 0 0 0 0 0 0 94.0311 87.7462 100.8264 N 0 0 0 0 0 0 93.8929 85.9165 99.5810 O 0 0 0 0 0 0 94.4992 91.7833 103.5979 C 0 0 0 0 0 0 95.7152 91.6063 103.6555 O 0 0 0 0 0 0 91.8275 87.0102 100.0143 C 0 0 0 0 0 0 93.9204 94.8605 105.5749 C 0 0 0 0 0 0 93.9582 96.8918 106.9408 N 0 0 0 0 0 0 93.9489 92.8247 104.2156 N 0 0 0 0 0 0 94.7938 93.7641 104.9671 C 0 0 0 0 0 0 94.7985 95.8370 106.3560 C 0 0 0 0 0 0 93.1946 95.6088 104.4605 C 0 0 0 0 0 0 92.8968 94.2322 106.5161 C 0 0 0 0 0 0 88.9655 87.2658 101.0144 C 0 0 0 0 0 0 89.8940 88.3538 100.6341 C 0 0 0 0 0 0 88.5340 87.1455 102.3407 C 0 0 0 0 0 0 88.5190 86.3568 100.0478 C 0 0 0 0 0 0 87.6557 86.1163 102.7003 C 0 0 0 0 0 0 87.6407 85.3277 100.4075 C 0 0 0 0 0 0 87.2090 85.2074 101.7338 C 0 0 0 0 0 0 89.4503 89.4395 100.2635 O 0 0 0 0 0 0 87.2100 84.4511 99.4754 F 0 0 0 0 0 0 87.2395 86.0003 103.9794 F 0 0 0 0 0 0 91.3624 86.1003 100.3876 H 0 0 0 0 0 0 91.5694 87.0575 98.9584 H 0 0 0 0 0 0 95.0322 87.6302 100.8938 H 0 0 0 0 0 0 91.8181 91.8848 103.2775 H 0 0 0 0 0 0 90.3928 90.3000 102.0097 H 0 0 0 0 0 0 95.2955 89.5860 102.2416 H 0 0 0 0 0 0 88.8784 87.8468 103.0863 H 0 0 0 0 0 0 86.5316 84.4134 102.0114 H 0 0 0 0 0 0 88.8519 86.4497 99.0246 H 0 0 0 0 0 0 92.9506 92.9701 104.1684 H 0 0 0 0 0 0 95.3114 93.2306 105.7616 H 0 0 0 0 0 0 95.5237 94.2121 104.2960 H 0 0 0 0 0 0 95.3159 95.3035 107.1505 H 0 0 0 0 0 0 95.5282 96.2850 105.6850 H 0 0 0 0 0 0 92.5726 96.3896 104.8933 H 0 0 0 0 0 0 92.5693 94.9136 103.9043 H 0 0 0 0 0 0 93.9243 96.0568 103.7894 H 0 0 0 0 0 0 92.2748 95.0129 106.9490 H 0 0 0 0 0 0 92.2715 93.5370 105.9600 H 0 0 0 0 0 0 93.4142 93.6986 107.3107 H 0 0 0 0 0 0 94.5386 97.5372 107.4570 H 0 0 0 0 0 0 93.4777 97.3870 106.2032 H 0 0 0 0 0 0 93.2338 96.4471 107.6070 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 6 2 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 33 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 22 28 2 0 0 0 23 25 1 0 0 0 23 37 1 0 0 0 24 26 2 0 0 0 24 39 1 0 0 0 25 27 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 38 1 0 0 0 15 53 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.447 -0.132 -0.212 0.411 -0.215 0.271 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.125 0.418 -0.0618 -0.0618 0.199 0.199 -0.0618 -0.214 -0.199 -0.199 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.439 0.103 0.103 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.ar C.2 C.ar C.ar C.ar C.ar C.ar O.2 F F H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 2 2 2 2 2 2 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -28.5046 -4.97145 -16.7283 -6.80479 > -37.1378 -7.08497 -22.0718 -7.98097 $$$$ 1SPH1-000-245 CONCORD 4.0.7 3D 1.00000 ... 53 55 0 0 0 0 1 93.6488 90.8376 102.8413 C 0 0 0 0 0 0 92.2650 91.0392 102.7757 C 0 0 0 0 0 0 91.4604 90.1446 102.0599 C 0 0 0 0 0 0 94.2279 89.7414 102.1911 C 0 0 0 0 0 0 93.4234 88.8468 101.4753 C 0 0 0 0 0 0 92.0396 89.0484 101.4098 C 0 0 0 0 0 0 91.2082 88.1577 100.6927 N 0 0 0 0 0 0 93.3254 86.8594 100.1301 C 0 0 0 0 0 0 94.0311 87.7461 100.8263 N 0 0 0 0 0 0 93.8929 85.9164 99.5808 O 0 0 0 0 0 0 94.4992 91.7833 103.5979 C 0 0 0 0 0 0 95.7152 91.6061 103.6555 O 0 0 0 0 0 0 91.8275 87.0102 100.0140 C 0 0 0 0 0 0 93.9203 94.8605 105.5748 C 0 0 0 0 0 0 93.9581 96.8918 106.9406 N 0 0 0 0 0 0 93.9489 92.8247 104.2156 N 0 0 0 0 0 0 94.7938 93.7640 104.9670 C 0 0 0 0 0 0 94.7984 95.8369 106.3560 C 0 0 0 0 0 0 93.1946 95.6088 104.4604 C 0 0 0 0 0 0 92.8968 94.2322 106.5160 C 0 0 0 0 0 0 89.8940 88.3540 100.6337 C 0 0 0 0 0 0 88.9655 87.2660 101.0139 C 0 0 0 0 0 0 87.6555 86.1166 102.6999 C 0 0 0 0 0 0 88.5339 87.1457 102.3402 C 0 0 0 0 0 0 87.2090 85.2076 101.7332 C 0 0 0 0 0 0 89.4504 89.4397 100.2632 O 0 0 0 0 0 0 88.5190 86.3571 100.0472 C 0 0 0 0 0 0 87.6408 85.3279 100.4069 C 0 0 0 0 0 0 87.1189 85.9670 104.3483 Cl 0 0 0 0 0 0 86.1173 83.9285 102.1802 Cl 0 0 0 0 0 0 91.3623 86.1004 100.3875 H 0 0 0 0 0 0 91.5695 87.0576 98.9582 H 0 0 0 0 0 0 95.0322 87.6301 100.8937 H 0 0 0 0 0 0 91.8181 91.8848 103.2773 H 0 0 0 0 0 0 90.3928 90.3002 102.0094 H 0 0 0 0 0 0 95.2954 89.5859 102.2417 H 0 0 0 0 0 0 88.8521 86.4498 99.0241 H 0 0 0 0 0 0 87.2962 84.6267 99.6612 H 0 0 0 0 0 0 88.8784 87.8468 103.0859 H 0 0 0 0 0 0 92.9507 92.9701 104.1683 H 0 0 0 0 0 0 95.3113 93.2305 105.7617 H 0 0 0 0 0 0 95.5237 94.2120 104.2961 H 0 0 0 0 0 0 95.3158 95.3034 107.1506 H 0 0 0 0 0 0 95.5283 96.2850 105.6851 H 0 0 0 0 0 0 92.5726 96.3896 104.8932 H 0 0 0 0 0 0 92.5694 94.9136 103.9042 H 0 0 0 0 0 0 93.9245 96.0568 103.7894 H 0 0 0 0 0 0 92.2747 95.0130 106.9488 H 0 0 0 0 0 0 92.2714 93.5370 105.9597 H 0 0 0 0 0 0 93.4141 93.6986 107.3106 H 0 0 0 0 0 0 94.5385 97.5371 107.4571 H 0 0 0 0 0 0 93.4778 97.3871 106.2031 H 0 0 0 0 0 0 93.2337 96.4470 107.6067 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 6 2 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 33 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 26 2 0 0 0 22 24 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 23 29 1 0 0 0 24 39 1 0 0 0 25 28 1 0 0 0 25 30 1 0 0 0 27 28 2 0 0 0 27 37 1 0 0 0 28 38 1 0 0 0 15 53 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.447 -0.132 -0.212 0.411 -0.215 0.271 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.418 0.125 0.0804 -0.0618 0.0804 -0.214 -0.0618 -0.0618 -0.0804 -0.0804 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.439 0.103 0.103 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 C.ar C.ar C.ar C.ar O.2 C.ar C.ar Cl Cl H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 2 2 2 2 2 4 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -28.5073 -4.97286 -16.7292 -6.8052 > -37.1369 -7.08412 -22.0731 -7.97965 $$$$ 1SPH1-000-322 CONCORD 4.0.7 3D 1.00000 ... 53 55 0 0 0 0 1 93.6487 90.8376 102.8411 C 0 0 0 0 0 0 92.2649 91.0392 102.7756 C 0 0 0 0 0 0 91.4603 90.1446 102.0598 C 0 0 0 0 0 0 94.2278 89.7414 102.1909 C 0 0 0 0 0 0 93.4234 88.8468 101.4752 C 0 0 0 0 0 0 92.0395 89.0484 101.4097 C 0 0 0 0 0 0 91.2081 88.1576 100.6926 N 0 0 0 0 0 0 93.3254 86.8594 100.1300 C 0 0 0 0 0 0 94.0311 87.7461 100.8261 N 0 0 0 0 0 0 93.8929 85.9164 99.5807 O 0 0 0 0 0 0 94.4992 91.7834 103.5977 C 0 0 0 0 0 0 95.7151 91.6062 103.6553 O 0 0 0 0 0 0 91.8275 87.0102 100.0139 C 0 0 0 0 0 0 93.9203 94.8605 105.5746 C 0 0 0 0 0 0 93.9581 96.8918 106.9405 N 0 0 0 0 0 0 93.9489 92.8247 104.2154 N 0 0 0 0 0 0 94.7937 93.7640 104.9669 C 0 0 0 0 0 0 94.7984 95.8369 106.3559 C 0 0 0 0 0 0 93.1946 95.6088 104.4603 C 0 0 0 0 0 0 92.8967 94.2321 106.5159 C 0 0 0 0 0 0 89.8940 88.3539 100.6337 C 0 0 0 0 0 0 88.9656 87.2659 101.0139 C 0 0 0 0 0 0 89.4502 89.4396 100.2632 O 0 0 0 0 0 0 88.5338 87.1456 102.3402 C 0 0 0 0 0 0 88.5189 86.3570 100.0473 C 0 0 0 0 0 0 87.2089 85.2076 101.7333 C 0 0 0 0 0 0 87.6408 85.3278 100.4070 C 0 0 0 0 0 0 87.6557 86.1164 102.7000 C 0 0 0 0 0 0 86.3620 84.2150 102.0802 F 0 0 0 0 0 0 91.3623 86.1003 100.3874 H 0 0 0 0 0 0 91.5694 87.0575 98.9581 H 0 0 0 0 0 0 95.0321 87.6302 100.8935 H 0 0 0 0 0 0 91.8181 91.8848 103.2772 H 0 0 0 0 0 0 90.3928 90.3001 102.0093 H 0 0 0 0 0 0 95.2954 89.5858 102.2415 H 0 0 0 0 0 0 88.8783 87.8468 103.0859 H 0 0 0 0 0 0 87.3226 86.0237 103.7231 H 0 0 0 0 0 0 87.2961 84.6266 99.6614 H 0 0 0 0 0 0 88.8520 86.4498 99.0241 H 0 0 0 0 0 0 92.9506 92.9701 104.1682 H 0 0 0 0 0 0 95.3113 93.2306 105.7614 H 0 0 0 0 0 0 95.5237 94.2121 104.2959 H 0 0 0 0 0 0 95.3158 95.3034 107.1505 H 0 0 0 0 0 0 95.5282 96.2849 105.6848 H 0 0 0 0 0 0 92.5726 96.3896 104.8931 H 0 0 0 0 0 0 92.5693 94.9135 103.9041 H 0 0 0 0 0 0 93.9243 96.0568 103.7892 H 0 0 0 0 0 0 92.2747 95.0129 106.9487 H 0 0 0 0 0 0 92.2713 93.5370 105.9597 H 0 0 0 0 0 0 93.4142 93.6986 107.3104 H 0 0 0 0 0 0 94.5385 97.5372 107.4568 H 0 0 0 0 0 0 93.4777 97.3870 106.2030 H 0 0 0 0 0 0 93.2337 96.4470 107.6067 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 6 2 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 24 28 1 0 0 0 24 36 1 0 0 0 25 27 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 27 38 1 0 0 0 28 37 1 0 0 0 15 53 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.447 -0.132 -0.212 0.411 -0.215 0.271 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.418 0.125 -0.214 -0.0618 -0.0618 0.199 -0.0618 -0.0618 -0.199 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.439 0.103 0.103 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 C.ar O.2 C.ar C.ar C.ar C.ar C.ar F H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 2 2 4 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -28.5072 -4.97293 -16.7289 -6.80535 > -37.1362 -7.084 -22.0744 -7.97777 $$$$ 1SPH1-000-242 CONCORD 4.0.7 3D 1.00000 ... 53 55 0 0 0 0 1 93.6487 90.8376 102.8411 C 0 0 0 0 0 0 92.2649 91.0392 102.7756 C 0 0 0 0 0 0 91.4604 90.1445 102.0599 C 0 0 0 0 0 0 94.2278 89.7414 102.1909 C 0 0 0 0 0 0 93.4234 88.8468 101.4752 C 0 0 0 0 0 0 92.0395 89.0484 101.4097 C 0 0 0 0 0 0 91.2081 88.1576 100.6926 N 0 0 0 0 0 0 93.3254 86.8594 100.1300 C 0 0 0 0 0 0 94.0311 87.7461 100.8261 N 0 0 0 0 0 0 93.8929 85.9164 99.5807 O 0 0 0 0 0 0 94.4992 91.7834 103.5977 C 0 0 0 0 0 0 95.7151 91.6062 103.6553 O 0 0 0 0 0 0 91.8275 87.0102 100.0139 C 0 0 0 0 0 0 93.9203 94.8605 105.5746 C 0 0 0 0 0 0 93.9581 96.8918 106.9405 N 0 0 0 0 0 0 93.9489 92.8247 104.2154 N 0 0 0 0 0 0 94.7937 93.7640 104.9669 C 0 0 0 0 0 0 94.7984 95.8369 106.3559 C 0 0 0 0 0 0 93.1946 95.6088 104.4603 C 0 0 0 0 0 0 92.8967 94.2321 106.5159 C 0 0 0 0 0 0 89.8940 88.3539 100.6337 C 0 0 0 0 0 0 89.4502 89.4396 100.2632 O 0 0 0 0 0 0 88.9655 87.2659 101.0140 C 0 0 0 0 0 0 88.5339 87.1457 102.3403 C 0 0 0 0 0 0 88.5189 86.3570 100.0473 C 0 0 0 0 0 0 87.6557 86.1164 102.7000 C 0 0 0 0 0 0 87.6408 85.3278 100.4070 C 0 0 0 0 0 0 87.2090 85.2075 101.7334 C 0 0 0 0 0 0 91.3623 86.1003 100.3874 H 0 0 0 0 0 0 91.5694 87.0575 98.9581 H 0 0 0 0 0 0 95.0321 87.6302 100.8935 H 0 0 0 0 0 0 91.8181 91.8848 103.2772 H 0 0 0 0 0 0 90.3928 90.3001 102.0093 H 0 0 0 0 0 0 95.2954 89.5858 102.2415 H 0 0 0 0 0 0 86.5314 84.4135 102.0109 H 0 0 0 0 0 0 87.2961 84.6266 99.6614 H 0 0 0 0 0 0 88.8520 86.4498 99.0241 H 0 0 0 0 0 0 88.8783 87.8468 103.0859 H 0 0 0 0 0 0 87.3226 86.0237 103.7231 H 0 0 0 0 0 0 92.9506 92.9701 104.1682 H 0 0 0 0 0 0 95.3113 93.2306 105.7615 H 0 0 0 0 0 0 95.5237 94.2121 104.2959 H 0 0 0 0 0 0 95.3158 95.3034 107.1505 H 0 0 0 0 0 0 95.5282 96.2849 105.6849 H 0 0 0 0 0 0 92.5725 96.3896 104.8932 H 0 0 0 0 0 0 92.5693 94.9135 103.9041 H 0 0 0 0 0 0 93.9243 96.0568 103.7892 H 0 0 0 0 0 0 92.2747 95.0129 106.9487 H 0 0 0 0 0 0 92.2713 93.5370 105.9597 H 0 0 0 0 0 0 93.4141 93.6985 107.3105 H 0 0 0 0 0 0 94.5385 97.5371 107.4569 H 0 0 0 0 0 0 93.4777 97.3870 106.2030 H 0 0 0 0 0 0 93.2337 96.4471 107.6067 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 6 2 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 31 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 26 1 0 0 0 24 38 1 0 0 0 25 27 2 0 0 0 25 37 1 0 0 0 26 28 2 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 27 36 1 0 0 0 28 35 1 0 0 0 15 53 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.447 -0.132 -0.212 0.411 -0.215 0.271 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.418 -0.214 0.125 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.439 0.103 0.103 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.2 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 2 4 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -28.5072 -4.97293 -16.7289 -6.80535 > -37.1362 -7.08398 -22.0744 -7.97777 $$$$ 1SPH1-000-534 CONCORD 4.0.7 3D 1.00000 ... 50 51 0 0 1 0 1 92.6289 93.9320 103.0804 C 0 0 0 0 0 0 93.6824 93.0291 103.2663 C 0 0 0 0 0 0 93.5850 91.7264 102.7628 C 0 0 0 0 0 0 91.4779 93.5322 102.3911 C 0 0 0 0 0 0 91.3805 92.2297 101.8875 C 0 0 0 0 0 0 92.4341 91.3267 102.0734 C 0 0 0 0 0 0 92.3570 90.0065 101.5733 N 0 0 0 0 0 0 90.0504 90.6273 100.6906 C 0 0 0 0 0 0 90.2075 91.8483 101.1940 N 0 0 0 0 0 0 89.0146 90.3363 100.0945 O 0 0 0 0 0 0 92.7319 95.3090 103.6128 C 0 0 0 0 0 0 91.8061 96.1023 103.4494 O 0 0 0 0 0 0 91.1436 89.5981 100.8511 C 0 0 2 0 0 0 90.5588 88.3617 101.5323 C 0 0 0 0 0 0 89.7564 87.5515 100.5152 C 0 0 0 0 0 0 90.5002 86.2580 100.1946 C 0 0 0 0 0 0 88.3856 87.2189 101.0973 C 0 0 0 0 0 0 95.3751 98.5994 106.0284 N 0 0 0 0 0 0 93.8254 95.6888 104.2677 N 0 0 0 0 0 0 93.9277 97.0565 104.7964 C 0 0 0 0 0 0 95.2728 97.2316 105.4996 C 0 0 0 0 0 0 93.3610 89.1528 101.7528 C 0 0 0 0 0 0 93.8451 89.0193 102.8371 O 0 0 0 0 0 0 93.8330 88.4372 100.7099 O 0 0 0 0 0 0 94.9133 87.5319 100.9510 C 0 0 0 0 0 0 89.4663 92.5244 101.0776 H 0 0 0 0 0 0 94.5704 93.3375 103.7981 H 0 0 0 0 0 0 94.3978 91.0299 102.9062 H 0 0 0 0 0 0 90.6651 94.2288 102.2477 H 0 0 0 0 0 0 91.4284 89.2335 99.8665 H 0 0 0 0 0 0 91.3664 87.7494 101.9278 H 0 0 0 0 0 0 89.9059 88.6707 102.3459 H 0 0 0 0 0 0 94.5854 95.0374 104.4018 H 0 0 0 0 0 0 89.6323 88.1337 99.6045 H 0 0 0 0 0 0 93.8512 97.7687 103.9774 H 0 0 0 0 0 0 93.1219 97.2324 105.5060 H 0 0 0 0 0 0 89.9289 85.6811 99.4705 H 0 0 0 0 0 0 91.4776 86.4951 99.7797 H 0 0 0 0 0 0 90.6243 85.6759 101.1054 H 0 0 0 0 0 0 87.8143 86.6420 100.3731 H 0 0 0 0 0 0 87.8554 88.1411 101.3259 H 0 0 0 0 0 0 88.5098 86.6367 102.0080 H 0 0 0 0 0 0 95.1814 87.0318 100.0228 H 0 0 0 0 0 0 95.7722 88.0840 101.3267 H 0 0 0 0 0 0 94.6083 86.7911 101.6872 H 0 0 0 0 0 0 95.3492 96.5195 106.3186 H 0 0 0 0 0 0 96.0785 97.0559 104.7901 H 0 0 0 0 0 0 96.2643 98.7151 106.4932 H 0 0 0 0 0 0 95.3042 99.2604 105.2681 H 0 0 0 0 0 0 94.5753 98.7738 106.7329 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 6 2 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 26 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 34 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 21 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 18 50 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.359 -0.131 0.45 -0.131 -0.212 0.411 -0.215 0.279 0.0256 -0.04 -0.0624 -0.0624 -0.331 -0.175 0.189 0.138 0.278 -0.499 -0.443 -0.0474 0.447 0.0618 0.0618 0.0618 0.122 0.0339 0.0339 0.439 0.0298 0.108 0.108 0.0232 0.0232 0.0232 0.0232 0.0232 0.0232 0.0244 0.0244 0.0244 0.098 0.098 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.2 O.2 O.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 1 1 8 8 1 1 2 4 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 237.721 163.417 26.9239 47.3801 > -37.1361 -2.12347 -27.8743 -7.13833 $$$$ 1SPH1-000-332 CONCORD 4.0.7 3D 1.00000 ... 53 55 0 0 0 0 1 93.6487 90.8376 102.8411 C 0 0 0 0 0 0 92.2650 91.0392 102.7755 C 0 0 0 0 0 0 91.4604 90.1446 102.0598 C 0 0 0 0 0 0 94.2279 89.7415 102.1909 C 0 0 0 0 0 0 93.4234 88.8468 101.4751 C 0 0 0 0 0 0 92.0395 89.0484 101.4096 C 0 0 0 0 0 0 91.2081 88.1577 100.6926 N 0 0 0 0 0 0 93.3254 86.8594 100.1299 C 0 0 0 0 0 0 94.0311 87.7461 100.8261 N 0 0 0 0 0 0 93.8929 85.9164 99.5807 O 0 0 0 0 0 0 94.4992 91.7834 103.5977 C 0 0 0 0 0 0 95.7151 91.6062 103.6553 O 0 0 0 0 0 0 91.8275 87.0103 100.0138 C 0 0 0 0 0 0 93.9203 94.8605 105.5746 C 0 0 0 0 0 0 93.9581 96.8918 106.9405 N 0 0 0 0 0 0 93.9489 92.8247 104.2154 N 0 0 0 0 0 0 94.7937 93.7641 104.9669 C 0 0 0 0 0 0 94.7984 95.8370 106.3558 C 0 0 0 0 0 0 93.1946 95.6088 104.4603 C 0 0 0 0 0 0 92.8967 94.2322 106.5158 C 0 0 0 0 0 0 89.8940 88.3540 100.6336 C 0 0 0 0 0 0 88.9655 87.2660 101.0138 C 0 0 0 0 0 0 89.4503 89.4396 100.2630 O 0 0 0 0 0 0 88.5339 87.1457 102.3401 C 0 0 0 0 0 0 88.5190 86.3571 100.0472 C 0 0 0 0 0 0 87.2090 85.2076 101.7332 C 0 0 0 0 0 0 87.6556 86.1165 102.6999 C 0 0 0 0 0 0 87.6407 85.3278 100.4070 C 0 0 0 0 0 0 86.1174 83.9285 102.1802 Cl 0 0 0 0 0 0 91.3623 86.1004 100.3872 H 0 0 0 0 0 0 91.5695 87.0576 98.9580 H 0 0 0 0 0 0 95.0321 87.6303 100.8935 H 0 0 0 0 0 0 91.8181 91.8848 103.2771 H 0 0 0 0 0 0 90.3928 90.3002 102.0093 H 0 0 0 0 0 0 95.2954 89.5859 102.2414 H 0 0 0 0 0 0 88.8784 87.8469 103.0858 H 0 0 0 0 0 0 87.3225 86.0237 103.7230 H 0 0 0 0 0 0 87.2961 84.6267 99.6613 H 0 0 0 0 0 0 88.8520 86.4498 99.0240 H 0 0 0 0 0 0 92.9507 92.9701 104.1681 H 0 0 0 0 0 0 95.3114 93.2306 105.7614 H 0 0 0 0 0 0 95.5236 94.2121 104.2959 H 0 0 0 0 0 0 95.3159 95.3035 107.1504 H 0 0 0 0 0 0 95.5282 96.2850 105.6849 H 0 0 0 0 0 0 92.5726 96.3896 104.8930 H 0 0 0 0 0 0 92.5693 94.9136 103.9041 H 0 0 0 0 0 0 93.9244 96.0568 103.7892 H 0 0 0 0 0 0 92.2746 95.0130 106.9486 H 0 0 0 0 0 0 92.2714 93.5370 105.9596 H 0 0 0 0 0 0 93.4141 93.6986 107.3104 H 0 0 0 0 0 0 94.5385 97.5372 107.4568 H 0 0 0 0 0 0 93.4777 97.3871 106.2030 H 0 0 0 0 0 0 93.2338 96.4470 107.6068 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 6 2 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 24 27 1 0 0 0 24 36 1 0 0 0 25 28 2 0 0 0 25 39 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 27 37 1 0 0 0 28 38 1 0 0 0 15 53 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.447 -0.132 -0.212 0.411 -0.215 0.271 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.418 0.125 -0.214 -0.0618 -0.0618 0.0804 -0.0618 -0.0618 -0.0804 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.439 0.103 0.103 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 C.ar O.2 C.ar C.ar C.ar C.ar C.ar Cl H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 2 2 4 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -28.5085 -4.97335 -16.7296 -6.80552 > -37.136 -7.08354 -22.0748 -7.97766 $$$$ 1SPH1-000-324 CONCORD 4.0.7 3D 1.00000 ... 53 55 0 0 0 0 1 93.6487 90.8376 102.8411 C 0 0 0 0 0 0 92.2649 91.0392 102.7755 C 0 0 0 0 0 0 91.4603 90.1446 102.0598 C 0 0 0 0 0 0 94.2278 89.7414 102.1909 C 0 0 0 0 0 0 93.4233 88.8468 101.4752 C 0 0 0 0 0 0 92.0395 89.0484 101.4097 C 0 0 0 0 0 0 91.2081 88.1577 100.6926 N 0 0 0 0 0 0 93.3253 86.8593 100.1300 C 0 0 0 0 0 0 94.0310 87.7461 100.8262 N 0 0 0 0 0 0 93.8928 85.9164 99.5807 O 0 0 0 0 0 0 94.4991 91.7833 103.5978 C 0 0 0 0 0 0 95.7151 91.6061 103.6553 O 0 0 0 0 0 0 91.8274 87.0102 100.0139 C 0 0 0 0 0 0 93.9202 94.8604 105.5747 C 0 0 0 0 0 0 93.9580 96.8917 106.9406 N 0 0 0 0 0 0 93.9489 92.8247 104.2155 N 0 0 0 0 0 0 94.7937 93.7640 104.9669 C 0 0 0 0 0 0 94.7983 95.8368 106.3558 C 0 0 0 0 0 0 93.1945 95.6088 104.4604 C 0 0 0 0 0 0 92.8966 94.2322 106.5159 C 0 0 0 0 0 0 88.9654 87.2616 101.0009 C 0 0 0 0 0 0 88.5317 87.1272 102.3252 C 0 0 0 0 0 0 88.5208 86.3627 100.0242 C 0 0 0 0 0 0 87.6534 86.0939 102.6727 C 0 0 0 0 0 0 87.6424 85.3294 100.3717 C 0 0 0 0 0 0 87.2086 85.1950 101.6959 C 0 0 0 0 0 0 89.8940 88.3540 100.6336 C 0 0 0 0 0 0 89.4503 89.4432 100.2738 O 0 0 0 0 0 0 88.9390 86.4922 98.7471 F 0 0 0 0 0 0 88.9604 87.9941 103.2672 F 0 0 0 0 0 0 87.2351 85.9644 103.9497 F 0 0 0 0 0 0 87.2136 84.4625 99.4297 F 0 0 0 0 0 0 86.3617 84.1986 102.0310 F 0 0 0 0 0 0 91.3622 86.1004 100.3874 H 0 0 0 0 0 0 91.5694 87.0576 98.9580 H 0 0 0 0 0 0 95.0321 87.6302 100.8936 H 0 0 0 0 0 0 91.8181 91.8848 103.2772 H 0 0 0 0 0 0 90.3927 90.3002 102.0093 H 0 0 0 0 0 0 95.2953 89.5859 102.2414 H 0 0 0 0 0 0 92.9506 92.9702 104.1681 H 0 0 0 0 0 0 95.3112 93.2305 105.7615 H 0 0 0 0 0 0 95.5237 94.2120 104.2960 H 0 0 0 0 0 0 95.3158 95.3035 107.1504 H 0 0 0 0 0 0 95.5281 96.2849 105.6849 H 0 0 0 0 0 0 92.5725 96.3896 104.8931 H 0 0 0 0 0 0 92.5693 94.9136 103.9042 H 0 0 0 0 0 0 93.9243 96.0568 103.7892 H 0 0 0 0 0 0 92.2747 95.0130 106.9486 H 0 0 0 0 0 0 92.2713 93.5369 105.9596 H 0 0 0 0 0 0 93.4140 93.6986 107.3104 H 0 0 0 0 0 0 94.5384 97.5371 107.4569 H 0 0 0 0 0 0 93.4777 97.3870 106.2030 H 0 0 0 0 0 0 93.2336 96.4470 107.6068 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 3 6 2 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 36 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 21 27 1 0 0 0 22 24 1 0 0 0 22 30 1 0 0 0 23 25 2 0 0 0 23 29 1 0 0 0 24 26 2 0 0 0 24 31 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 33 1 0 0 0 27 28 2 0 0 0 15 53 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.447 -0.132 -0.212 0.411 -0.215 0.271 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.125 0.199 0.199 0.199 0.199 0.199 0.418 -0.214 -0.199 -0.199 -0.199 -0.199 -0.199 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.439 0.103 0.103 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.ar C.ar C.ar C.ar C.ar C.ar C.2 O.2 F F F F F H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 2 2 2 2 2 2 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -28.5283 -4.99638 -16.7305 -6.8015 > -37.1349 -7.08878 -22.0743 -7.97178 $$$$ 1SPH1-000-248 CONCORD 4.0.7 3D 1.00000 ... 53 55 0 0 0 0 1 93.6474 90.8376 102.8417 C 0 0 0 0 0 0 92.2636 91.0392 102.7762 C 0 0 0 0 0 0 91.4590 90.1446 102.0605 C 0 0 0 0 0 0 94.2265 89.7414 102.1916 C 0 0 0 0 0 0 93.4221 88.8468 101.4758 C 0 0 0 0 0 0 92.0382 89.0485 101.4102 C 0 0 0 0 0 0 91.2068 88.1577 100.6932 N 0 0 0 0 0 0 93.3241 86.8594 100.1306 C 0 0 0 0 0 0 94.0297 87.7462 100.8268 N 0 0 0 0 0 0 93.8915 85.9165 99.5814 O 0 0 0 0 0 0 94.4978 91.7834 103.5984 C 0 0 0 0 0 0 95.7137 91.6062 103.6559 O 0 0 0 0 0 0 91.8262 87.0103 100.0145 C 0 0 0 0 0 0 93.9189 94.8605 105.5753 C 0 0 0 0 0 0 93.9567 96.8918 106.9412 N 0 0 0 0 0 0 93.9475 92.8247 104.2160 N 0 0 0 0 0 0 94.7923 93.7641 104.9676 C 0 0 0 0 0 0 94.7969 95.8369 106.3565 C 0 0 0 0 0 0 93.1931 95.6088 104.4610 C 0 0 0 0 0 0 92.8953 94.2322 106.5165 C 0 0 0 0 0 0 88.9641 87.2483 100.9589 C 0 0 0 0 0 0 88.5260 86.3829 99.9495 C 0 0 0 0 0 0 87.6475 85.3369 100.2566 C 0 0 0 0 0 0 87.2072 85.1563 101.5733 C 0 0 0 0 0 0 87.6454 86.0218 102.5827 C 0 0 0 0 0 0 88.5238 87.0678 102.2756 C 0 0 0 0 0 0 89.8926 88.3539 100.6342 C 0 0 0 0 0 0 89.4492 89.4543 100.3098 O 0 0 0 0 0 0 89.0683 88.1433 103.5303 Cl 0 0 0 0 0 0 86.1154 83.8564 101.9550 Cl 0 0 0 0 0 0 91.3610 86.1004 100.3879 H 0 0 0 0 0 0 91.5681 87.0575 98.9587 H 0 0 0 0 0 0 95.0308 87.6302 100.8942 H 0 0 0 0 0 0 91.8167 91.8848 103.2778 H 0 0 0 0 0 0 90.3914 90.3001 102.0098 H 0 0 0 0 0 0 95.2940 89.5859 102.2422 H 0 0 0 0 0 0 87.3094 84.6692 99.4779 H 0 0 0 0 0 0 88.8656 86.5220 98.9337 H 0 0 0 0 0 0 87.3056 85.8825 103.5984 H 0 0 0 0 0 0 92.9492 92.9701 104.1688 H 0 0 0 0 0 0 95.3099 93.2306 105.7622 H 0 0 0 0 0 0 95.5223 94.2120 104.2967 H 0 0 0 0 0 0 95.3144 95.3034 107.1511 H 0 0 0 0 0 0 95.5268 96.2850 105.6855 H 0 0 0 0 0 0 92.5711 96.3896 104.8937 H 0 0 0 0 0 0 92.5679 94.9136 103.9048 H 0 0 0 0 0 0 93.9230 96.0569 103.7899 H 0 0 0 0 0 0 92.2733 95.0130 106.9493 H 0 0 0 0 0 0 92.2699 93.5370 105.9602 H 0 0 0 0 0 0 93.4127 93.6986 107.3111 H 0 0 0 0 0 0 94.5370 97.5372 107.4576 H 0 0 0 0 0 0 93.4763 97.3870 106.2036 H 0 0 0 0 0 0 93.2322 96.4470 107.6073 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 6 2 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 33 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 51 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 15 53 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.361 -0.106 0.447 -0.132 -0.212 0.411 -0.215 0.271 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.125 -0.0618 -0.0618 0.0804 -0.0618 0.0804 0.418 -0.214 -0.0804 -0.0804 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.0618 0.0618 0.0618 0.439 0.103 0.103 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.ar C.ar C.ar C.ar C.ar C.ar C.2 O.2 Cl Cl H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 2 2 2 2 2 2 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -28.592 -5.07313 -16.7309 -6.78802 > -37.1317 -7.10587 -22.0668 -7.95904 $$$$ 1SPH1-000-522 CONCORD 4.0.7 3D 1.00000 ... 48 50 0 0 1 0 1 90.7079 91.5183 101.2189 C 0 0 0 0 0 0 91.9412 90.8747 101.3757 C 0 0 0 0 0 0 92.0397 89.4925 101.1768 C 0 0 0 0 0 0 89.5732 90.7797 100.8633 C 0 0 0 0 0 0 89.6716 89.3974 100.6644 C 0 0 0 0 0 0 90.9050 88.7539 100.8211 C 0 0 0 0 0 0 91.0273 87.3590 100.6253 N 0 0 0 0 0 0 88.5352 87.3575 100.1017 C 0 0 0 0 0 0 88.5112 88.6716 100.3055 N 0 0 0 0 0 0 87.5035 86.7645 99.7908 O 0 0 0 0 0 0 90.6038 92.9796 101.4293 C 0 0 0 0 0 0 89.5201 93.5451 101.2915 O 0 0 0 0 0 0 89.8290 86.5938 100.2520 C 0 0 2 0 0 0 89.6237 85.4757 101.2700 C 0 0 0 0 0 0 92.8461 97.1435 102.5616 N 0 0 0 0 0 0 91.6819 93.6813 101.7671 N 0 0 0 0 0 0 91.5784 95.1326 101.9759 C 0 0 0 0 0 0 92.9494 95.6921 102.3526 C 0 0 0 0 0 0 92.2015 86.7527 100.7754 C 0 0 0 0 0 0 92.6907 85.9745 99.7867 O 0 0 0 0 0 0 92.8365 86.8998 101.8068 O 0 0 0 0 0 0 93.9039 85.3694 99.9849 C 0 0 0 0 0 0 93.9650 84.0979 100.5672 C 0 0 0 0 0 0 95.0821 86.0228 99.6048 C 0 0 0 0 0 0 95.2047 83.4796 100.7697 C 0 0 0 0 0 0 96.3219 85.4045 99.8074 C 0 0 0 0 0 0 96.3831 84.1330 100.3898 C 0 0 0 0 0 0 87.6372 89.1670 100.2006 H 0 0 0 0 0 0 92.8166 91.4446 101.6501 H 0 0 0 0 0 0 92.9912 88.9960 101.2976 H 0 0 0 0 0 0 88.6217 91.2762 100.7424 H 0 0 0 0 0 0 90.0295 86.0591 99.3261 H 0 0 0 0 0 0 89.4135 85.9080 102.2460 H 0 0 0 0 0 0 90.5247 84.8686 101.3286 H 0 0 0 0 0 0 88.7864 84.8533 100.9611 H 0 0 0 0 0 0 92.5716 93.2170 101.8801 H 0 0 0 0 0 0 91.2324 95.6072 101.0601 H 0 0 0 0 0 0 90.8716 95.3342 102.7781 H 0 0 0 0 0 0 97.3394 83.6560 100.5460 H 0 0 0 0 0 0 97.2309 85.9086 99.5143 H 0 0 0 0 0 0 95.0349 87.0038 99.1556 H 0 0 0 0 0 0 93.0559 83.5939 100.8603 H 0 0 0 0 0 0 95.2519 82.4987 101.2190 H 0 0 0 0 0 0 93.2954 95.2177 103.2686 H 0 0 0 0 0 0 93.6562 95.4906 101.5505 H 0 0 0 0 0 0 93.7523 97.5133 102.8105 H 0 0 0 0 0 0 92.5248 97.5839 101.7113 H 0 0 0 0 0 0 92.1446 97.3433 103.3580 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 6 2 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 28 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 18 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 25 1 0 0 0 23 42 1 0 0 0 24 26 2 0 0 0 24 41 1 0 0 0 25 27 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 39 1 0 0 0 15 48 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.359 -0.131 0.45 -0.131 -0.212 0.411 -0.215 0.276 0.0114 -0.331 -0.175 0.189 0.138 0.282 -0.41 -0.499 -0.0118 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.447 0.0618 0.0618 0.0618 0.121 0.03 0.03 0.03 0.439 0.108 0.108 0.0618 0.0618 0.0618 0.0618 0.0618 0.098 0.098 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.2 O.3 O.2 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 2 12 4 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -33.2763 -8.19349 -19.4434 -5.63948 > -37.0228 -7.82375 -23.9506 -5.24844 $$$$ 1SPH1-000-244 CONCORD 4.0.7 3D 1.00000 ... 54 56 0 0 0 0 1 93.8463 90.9250 102.6174 C 0 0 0 0 0 0 92.4526 91.0144 102.7124 C 0 0 0 0 0 0 91.6455 90.0568 102.0865 C 0 0 0 0 0 0 94.4332 89.8782 101.8966 C 0 0 0 0 0 0 93.6262 88.9206 101.2708 C 0 0 0 0 0 0 92.2323 89.0100 101.3658 C 0 0 0 0 0 0 91.3982 88.0539 100.7418 N 0 0 0 0 0 0 93.5343 86.9298 99.9301 C 0 0 0 0 0 0 94.2417 87.8716 100.5478 N 0 0 0 0 0 0 94.1087 86.0350 99.3121 O 0 0 0 0 0 0 94.6994 91.9374 103.2790 C 0 0 0 0 0 0 95.9242 91.8590 103.1955 O 0 0 0 0 0 0 92.0257 86.9593 99.9876 C 0 0 0 0 0 0 94.1062 94.9607 105.3332 C 0 0 0 0 0 0 94.1374 96.9904 106.7017 N 0 0 0 0 0 0 94.1419 92.9319 103.9638 N 0 0 0 0 0 0 94.9893 93.9373 104.6209 C 0 0 0 0 0 0 94.9870 96.0059 106.0163 C 0 0 0 0 0 0 93.1996 95.6464 104.3152 C 0 0 0 0 0 0 93.2512 94.2533 106.3805 C 0 0 0 0 0 0 90.0746 88.1436 100.8352 C 0 0 0 0 0 0 89.3547 87.0835 101.2598 O 0 0 0 0 0 0 89.5110 89.1838 100.5373 O 0 0 0 0 0 0 87.9939 87.2209 101.3406 C 0 0 0 0 0 0 87.1917 86.9053 100.2375 C 0 0 0 0 0 0 87.4057 87.6768 102.5264 C 0 0 0 0 0 0 85.8012 87.0457 100.3201 C 0 0 0 0 0 0 86.0151 87.8172 102.6089 C 0 0 0 0 0 0 85.2129 87.5016 101.5058 C 0 0 0 0 0 0 91.6810 86.0154 100.4046 H 0 0 0 0 0 0 91.6451 86.9841 98.9687 H 0 0 0 0 0 0 95.2500 87.8369 100.4991 H 0 0 0 0 0 0 91.9998 91.8219 103.2685 H 0 0 0 0 0 0 90.5702 90.1256 102.1599 H 0 0 0 0 0 0 95.5084 89.8094 101.8232 H 0 0 0 0 0 0 93.1364 92.9963 104.0323 H 0 0 0 0 0 0 95.6358 93.4485 105.3467 H 0 0 0 0 0 0 95.5990 94.4418 103.8743 H 0 0 0 0 0 0 84.1403 87.6099 101.5696 H 0 0 0 0 0 0 85.5613 88.1690 103.5236 H 0 0 0 0 0 0 88.0245 87.9202 103.3774 H 0 0 0 0 0 0 87.6456 86.5536 99.3228 H 0 0 0 0 0 0 85.1824 86.8022 99.4691 H 0 0 0 0 0 0 95.6334 95.5171 106.7422 H 0 0 0 0 0 0 95.5966 96.5104 105.2697 H 0 0 0 0 0 0 92.5708 96.3751 104.8225 H 0 0 0 0 0 0 92.5725 94.9023 103.8289 H 0 0 0 0 0 0 93.8093 96.1509 103.5685 H 0 0 0 0 0 0 92.6223 94.9820 106.8878 H 0 0 0 0 0 0 92.6240 93.5091 105.8942 H 0 0 0 0 0 0 93.8976 93.7643 107.1064 H 0 0 0 0 0 0 94.7197 97.6812 107.1532 H 0 0 0 0 0 0 93.5374 97.4443 106.0279 H 0 0 0 0 0 0 93.5323 96.4896 107.4429 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 6 2 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 52 1 0 0 0 15 53 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 27 1 0 0 0 25 42 1 0 0 0 26 28 2 0 0 0 26 41 1 0 0 0 27 29 2 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 40 1 0 0 0 29 39 1 0 0 0 15 54 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.358 -0.133 0.447 -0.132 -0.212 0.411 -0.215 0.269 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.282 -0.41 -0.499 -0.0118 -0.0618 -0.0618 -0.0618 -0.0618 -0.0618 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.3 O.2 C.ar C.ar C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 2 12 4 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -23.0222 -0.401504 -15.7163 -6.90442 > -36.9306 -5.01562 -24.564 -7.351 $$$$ 1SPH1-000-845 CONCORD 4.0.7 3D 1.00000 ... 54 56 0 0 1 0 1 94.0971 89.2221 101.9874 C 0 0 0 0 0 0 93.3067 88.2141 101.2661 N 0 0 0 0 0 0 92.1765 88.8454 100.5700 C 0 0 2 0 0 0 92.1631 90.2282 101.0687 N 0 0 0 0 0 0 93.1021 90.3798 102.1893 C 0 0 0 0 0 0 90.8756 88.1351 100.8585 C 0 0 0 0 0 0 90.4796 88.0238 102.0176 O 0 0 0 0 0 0 87.0057 85.7659 99.1092 N 0 0 0 0 0 0 90.1581 87.6296 99.8592 N 0 0 0 0 0 0 88.8916 86.9380 100.1399 C 0 0 0 0 0 0 88.2720 86.4574 98.8285 C 0 0 0 0 0 0 91.4780 92.5627 101.1599 C 0 0 0 0 0 0 90.7418 93.0277 102.1519 N 0 0 0 0 0 0 92.3873 93.6530 100.7417 C 0 0 0 0 0 0 91.4072 91.2050 100.5752 C 0 0 0 0 0 0 91.1067 94.3536 102.4148 O 0 0 0 0 0 0 92.1219 94.7049 101.5280 C 0 0 0 0 0 0 90.6496 90.9801 99.6327 O 0 0 0 0 0 0 92.8091 96.0480 101.4637 C 0 0 0 0 0 0 94.0531 81.9297 103.8880 C 0 0 0 0 0 0 93.5768 86.9120 101.2460 C 0 0 0 0 0 0 94.6476 82.8402 102.8405 C 0 0 0 0 0 0 94.6273 86.4405 101.9115 N 0 0 0 0 0 0 92.8433 86.1314 100.6017 O 0 0 0 0 0 0 94.3634 84.2110 102.8615 C 0 0 0 0 0 0 92.8819 81.4669 103.4603 F 0 0 0 0 0 0 93.8754 82.6096 105.0173 F 0 0 0 0 0 0 94.8784 80.9105 104.1096 F 0 0 0 0 0 0 94.9146 85.0551 101.8902 C 0 0 0 0 0 0 95.4832 82.3138 101.8481 C 0 0 0 0 0 0 96.0344 83.1581 100.8768 C 0 0 0 0 0 0 95.7501 84.5287 100.8979 C 0 0 0 0 0 0 94.9606 89.5387 101.4061 H 0 0 0 0 0 0 94.4556 88.8371 102.9397 H 0 0 0 0 0 0 92.5915 90.3001 103.1467 H 0 0 0 0 0 0 93.6049 91.3440 102.1563 H 0 0 0 0 0 0 92.2978 88.8085 99.4894 H 0 0 0 0 0 0 93.1240 93.6091 99.9531 H 0 0 0 0 0 0 95.2200 87.0712 102.4322 H 0 0 0 0 0 0 90.4833 87.7210 98.9074 H 0 0 0 0 0 0 96.6789 82.7520 100.1113 H 0 0 0 0 0 0 96.1754 85.1799 100.1487 H 0 0 0 0 0 0 93.7189 84.6170 103.6271 H 0 0 0 0 0 0 95.7025 81.2564 101.8320 H 0 0 0 0 0 0 89.0808 86.0835 100.7862 H 0 0 0 0 0 0 88.2066 87.6227 100.6352 H 0 0 0 0 0 0 92.2728 96.6972 100.7748 H 0 0 0 0 0 0 93.8316 95.9158 101.1162 H 0 0 0 0 0 0 92.8180 96.4986 102.4541 H 0 0 0 0 0 0 88.0830 87.3121 98.1822 H 0 0 0 0 0 0 88.9572 85.7727 98.3332 H 0 0 0 0 0 0 86.5961 85.4483 98.2424 H 0 0 0 0 0 0 87.1813 84.9725 99.7093 H 0 0 0 0 0 0 86.3256 86.4457 99.6009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 8 11 1 0 0 0 8 52 1 0 0 0 8 53 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 16 1 0 0 0 14 17 2 0 0 0 14 38 1 0 0 0 15 18 2 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 22 1 0 0 0 20 26 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 23 1 0 0 0 21 24 2 0 0 0 22 25 2 0 0 0 22 30 1 0 0 0 23 29 1 0 0 0 23 39 1 0 0 0 25 29 1 0 0 0 25 43 1 0 0 0 29 32 2 0 0 0 30 31 2 0 0 0 30 44 1 0 0 0 31 32 1 0 0 0 31 41 1 0 0 0 32 42 1 0 0 0 8 54 1 0 0 0 M END > 0.213 -0.0296 0.471 -0.0898 0.207 0.516 -0.204 -0.331 -0.167 0.189 0.138 0.124 0 -0.0618 0.418 0 -0.0441 -0.214 -0.0392 0.418 0.663 0.0791 -0.0721 -0.153 -0.0618 -0.166 -0.166 -0.166 0.364 -0.0618 -0.0618 -0.0618 0.109 0.109 0.109 0.109 0.209 0.0618 0.454 0.439 0.0618 0.0618 0.0618 0.0618 0.108 0.108 0.0278 0.0278 0.0278 0.098 0.098 0.336 0.336 0.336 > C.3 N.am C.3 N.am C.3 C.2 O.2 N.3 N.am C.3 C.3 C.ar N.ar C.ar C.2 O.3 C.ar O.2 C.3 C.3 C.2 C.ar N.am O.2 C.ar F F F C.ar C.ar C.ar C.ar H H H H H H H H H H H H H H H H H H H H H H > 1 8 1 8 1 2 4 8 8 1 1 2 0 2 2 12 2 4 1 1 2 2 8 4 2 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -34.3554 -3.68088 -23.4111 -7.26342 > -36.8706 -3.84216 -25.047 -7.98142 $$$$ 1SPH1-000-867 CONCORD 4.0.7 3D 1.00000 ... 54 56 0 0 1 0 1 94.0949 89.2247 101.9874 C 0 0 0 0 0 0 93.3045 88.2167 101.2662 N 0 0 0 0 0 0 92.1741 88.8480 100.5701 C 0 0 2 0 0 0 92.1607 90.2308 101.0688 N 0 0 0 0 0 0 93.0998 90.3824 102.1895 C 0 0 0 0 0 0 90.8733 88.1376 100.8586 C 0 0 0 0 0 0 90.4774 88.0263 102.0177 O 0 0 0 0 0 0 87.0035 85.7684 99.1094 N 0 0 0 0 0 0 90.1558 87.6321 99.8593 N 0 0 0 0 0 0 88.8895 86.9404 100.1400 C 0 0 0 0 0 0 88.2698 86.4599 98.8286 C 0 0 0 0 0 0 91.4756 92.5652 101.1599 C 0 0 0 0 0 0 90.7394 93.0303 102.1520 N 0 0 0 0 0 0 92.3849 93.6556 100.7417 C 0 0 0 0 0 0 91.4049 91.2076 100.5753 C 0 0 0 0 0 0 91.1043 94.3561 102.4149 O 0 0 0 0 0 0 92.1195 94.7075 101.5281 C 0 0 0 0 0 0 90.6472 90.9825 99.6328 O 0 0 0 0 0 0 92.8066 96.0505 101.4638 C 0 0 0 0 0 0 93.5745 86.9147 101.2461 C 0 0 0 0 0 0 94.6251 86.4431 101.9117 N 0 0 0 0 0 0 92.8411 86.1340 100.6018 O 0 0 0 0 0 0 94.9124 85.0578 101.8903 C 0 0 0 0 0 0 94.3612 84.2136 102.8617 C 0 0 0 0 0 0 94.6455 82.8428 102.8406 C 0 0 0 0 0 0 96.0323 83.1607 100.8769 C 0 0 0 0 0 0 95.7479 84.5313 100.8980 C 0 0 0 0 0 0 95.4810 82.3165 101.8482 C 0 0 0 0 0 0 94.0510 81.9323 103.8882 C 0 0 0 0 0 0 94.9583 89.5412 101.4061 H 0 0 0 0 0 0 94.4534 88.8397 102.9397 H 0 0 0 0 0 0 92.5892 90.3027 103.1468 H 0 0 0 0 0 0 93.6027 91.3466 102.1564 H 0 0 0 0 0 0 92.2955 88.8111 99.4895 H 0 0 0 0 0 0 93.1217 93.6116 99.9532 H 0 0 0 0 0 0 95.2178 87.0739 102.4323 H 0 0 0 0 0 0 90.4811 87.7235 98.9075 H 0 0 0 0 0 0 96.6768 82.7546 100.1114 H 0 0 0 0 0 0 96.1732 85.1825 100.1487 H 0 0 0 0 0 0 93.7167 84.6196 103.6272 H 0 0 0 0 0 0 95.7004 81.2590 101.8320 H 0 0 0 0 0 0 89.0787 86.0859 100.7864 H 0 0 0 0 0 0 88.2044 87.6252 100.6354 H 0 0 0 0 0 0 92.2704 96.6997 100.7749 H 0 0 0 0 0 0 93.8292 95.9184 101.1162 H 0 0 0 0 0 0 92.8156 96.5012 102.4541 H 0 0 0 0 0 0 88.0807 87.3145 98.1824 H 0 0 0 0 0 0 88.9549 85.7752 98.3334 H 0 0 0 0 0 0 93.0929 81.5538 103.5383 H 0 0 0 0 0 0 93.9057 82.4885 104.8120 H 0 0 0 0 0 0 94.7261 81.0985 104.0695 H 0 0 0 0 0 0 86.5939 85.4507 98.2426 H 0 0 0 0 0 0 87.1791 84.9750 99.7094 H 0 0 0 0 0 0 86.3234 86.4482 99.6011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 5 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 8 11 1 0 0 0 8 52 1 0 0 0 8 53 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 16 1 0 0 0 14 17 2 0 0 0 14 35 1 0 0 0 15 18 2 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 21 23 1 0 0 0 21 36 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 28 2 0 0 0 25 29 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 28 41 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 8 54 1 0 0 0 M END > 0.213 -0.0296 0.471 -0.0898 0.207 0.516 -0.204 -0.331 -0.167 0.189 0.138 0.124 0 -0.0618 0.418 0 -0.0441 -0.214 -0.0392 0.663 -0.0721 -0.153 0.364 -0.0618 -0.0441 -0.0618 -0.0618 -0.0618 -0.0392 0.109 0.109 0.109 0.109 0.209 0.0618 0.454 0.439 0.0618 0.0618 0.0618 0.0618 0.108 0.108 0.0278 0.0278 0.0278 0.098 0.098 0.0278 0.0278 0.0278 0.336 0.336 0.336 > C.3 N.am C.3 N.am C.3 C.2 O.2 N.3 N.am C.3 C.3 C.ar N.ar C.ar C.2 O.3 C.ar O.2 C.3 C.2 N.am O.2 C.ar C.ar C.ar C.ar C.ar C.ar C.3 H H H H H H H H H H H H H H H H H H H H H H H H H > 1 8 1 8 1 2 4 8 8 1 1 2 0 2 2 12 2 4 1 2 8 4 2 2 2 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -34.3541 -3.68229 -23.4088 -7.263 > -36.8628 -3.85568 -25.0294 -7.97767 $$$$ 1SPH1-000-252 CONCORD 4.0.7 3D 1.00000 ... 59 61 0 0 1 0 1 93.6550 90.8376 102.8378 C 0 0 0 0 0 0 92.2712 91.0392 102.7725 C 0 0 0 0 0 0 91.4666 90.1445 102.0569 C 0 0 0 0 0 0 94.2341 89.7414 102.1877 C 0 0 0 0 0 0 93.4296 88.8468 101.4720 C 0 0 0 0 0 0 92.0457 89.0483 101.4066 C 0 0 0 0 0 0 91.2143 88.1576 100.6896 N 0 0 0 0 0 0 93.3316 86.8593 100.1268 C 0 0 0 0 0 0 94.0372 87.7461 100.8228 N 0 0 0 0 0 0 93.8990 85.9164 99.5774 O 0 0 0 0 0 0 94.5056 91.7833 103.5944 C 0 0 0 0 0 0 95.7215 91.6062 103.6518 O 0 0 0 0 0 0 91.8336 87.0101 100.0109 C 0 0 0 0 0 0 93.9268 94.8605 105.5714 C 0 0 0 0 0 0 93.9647 96.8917 106.9372 N 0 0 0 0 0 0 93.9553 92.8247 104.2121 N 0 0 0 0 0 0 94.8002 93.7640 104.9635 C 0 0 0 0 0 0 94.8048 95.8370 106.3525 C 0 0 0 0 0 0 93.2009 95.6088 104.4571 C 0 0 0 0 0 0 92.9032 94.2322 106.5126 C 0 0 0 0 0 0 89.9001 88.3539 100.6308 C 0 0 0 0 0 0 89.4529 89.3667 100.0953 O 0 0 0 0 0 0 88.9572 87.3330 101.2213 C 0 0 1 0 0 0 88.1314 87.9733 102.3526 C 0 0 0 0 0 0 88.0497 86.7564 100.1188 C 0 0 0 0 0 0 87.0220 85.7654 100.6963 C 0 0 0 0 0 0 87.1037 86.9824 102.9300 C 0 0 0 0 0 0 86.1963 86.4057 101.8275 C 0 0 0 0 0 0 91.3685 86.1002 100.3843 H 0 0 0 0 0 0 91.5755 87.0575 98.9551 H 0 0 0 0 0 0 95.0383 87.6302 100.8902 H 0 0 0 0 0 0 91.8244 91.8848 103.2741 H 0 0 0 0 0 0 90.3990 90.3000 102.0063 H 0 0 0 0 0 0 95.3017 89.5859 102.2381 H 0 0 0 0 0 0 89.5944 86.5491 101.6252 H 0 0 0 0 0 0 85.5753 87.1993 101.4171 H 0 0 0 0 0 0 85.5325 85.6587 102.2580 H 0 0 0 0 0 0 87.5406 84.8882 101.0776 H 0 0 0 0 0 0 86.3549 85.4337 99.9035 H 0 0 0 0 0 0 87.5281 87.5694 99.6183 H 0 0 0 0 0 0 88.6619 86.2514 99.3744 H 0 0 0 0 0 0 87.6130 88.8506 101.9713 H 0 0 0 0 0 0 88.7986 88.3051 103.1455 H 0 0 0 0 0 0 87.6254 86.1694 103.4307 H 0 0 0 0 0 0 86.4917 87.4874 103.6745 H 0 0 0 0 0 0 92.9570 92.9701 104.1649 H 0 0 0 0 0 0 95.3178 93.2305 105.7581 H 0 0 0 0 0 0 95.5300 94.2121 104.2925 H 0 0 0 0 0 0 95.3224 95.3036 107.1470 H 0 0 0 0 0 0 95.5347 96.2850 105.6814 H 0 0 0 0 0 0 92.5789 96.3895 104.8899 H 0 0 0 0 0 0 92.5756 94.9136 103.9010 H 0 0 0 0 0 0 93.9307 96.0568 103.7859 H 0 0 0 0 0 0 92.2813 95.0129 106.9455 H 0 0 0 0 0 0 92.2780 93.5370 105.9566 H 0 0 0 0 0 0 93.4208 93.6986 107.3073 H 0 0 0 0 0 0 94.5451 97.5372 107.4535 H 0 0 0 0 0 0 93.4842 97.3871 106.1997 H 0 0 0 0 0 0 93.2404 96.4468 107.6035 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 6 2 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 31 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 17 1 0 0 0 14 18 1 0 0 0 14 19 1 0 0 0 14 20 1 0 0 0 15 18 1 0 0 0 15 57 1 0 0 0 15 58 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 35 1 0 0 0 24 27 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 28 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 36 1 0 0 0 28 37 1 0 0 0 15 59 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.36 -0.11 0.447 -0.132 -0.212 0.411 -0.215 0.271 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.387 -0.219 0.0843 -0.0372 -0.0372 -0.0522 -0.0522 -0.053 0.118 0.118 0.447 0.0618 0.0618 0.0618 0.0444 0.0265 0.0265 0.0266 0.0266 0.0274 0.0274 0.0274 0.0274 0.0266 0.0266 0.439 0.103 0.103 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 O.2 C.3 C.3 C.3 C.3 C.3 C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 8 8 1 1 1 1 2 4 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > -28.1033 -4.4901 -16.7296 -6.88361 > -36.8431 -6.69324 -22.1116 -8.03824 $$$$ 1SPH1-000-199 CONCORD 4.0.7 3D 1.00000 ... 61 63 0 0 1 0 1 90.3008 91.5766 101.6343 C 0 0 0 0 0 0 91.5446 90.9456 101.7547 C 0 0 0 0 0 0 91.6524 89.5655 101.5461 C 0 0 0 0 0 0 89.1648 90.8275 101.3053 C 0 0 0 0 0 0 89.2726 89.4474 101.0966 C 0 0 0 0 0 0 90.5165 88.8164 101.2171 C 0 0 0 0 0 0 90.6484 87.4240 101.0106 N 0 0 0 0 0 0 88.1432 87.3983 100.5538 C 0 0 0 0 0 0 88.1108 88.7111 100.7650 N 0 0 0 0 0 0 87.1100 86.7956 100.2676 O 0 0 0 0 0 0 90.1868 93.0356 101.8550 C 0 0 0 0 0 0 89.0939 93.5901 101.7492 O 0 0 0 0 0 0 89.4487 86.6477 100.6656 C 0 0 2 0 0 0 89.2826 85.5225 101.6829 C 0 0 0 0 0 0 92.5274 95.7686 102.7296 C 0 0 0 0 0 0 93.7321 97.8255 103.2872 N 0 0 0 0 0 0 91.2661 93.7473 102.1675 N 0 0 0 0 0 0 91.1528 95.1963 102.3867 C 0 0 0 0 0 0 92.4097 97.2749 102.9574 C 0 0 0 0 0 0 93.0539 95.1022 103.9972 C 0 0 0 0 0 0 93.4912 95.5022 101.5770 C 0 0 0 0 0 0 91.8326 86.8296 101.1264 C 0 0 0 0 0 0 92.2585 86.0051 100.1738 N 0 0 0 0 0 0 92.5451 87.0458 102.1303 O 0 0 0 0 0 0 93.3595 85.1504 100.4180 C 0 0 0 0 0 0 94.6596 85.5853 100.1343 C 0 0 0 0 0 0 95.7490 84.7397 100.3760 C 0 0 0 0 0 0 94.2380 83.0244 101.1850 C 0 0 0 0 0 0 93.1487 83.8700 100.9433 C 0 0 0 0 0 0 95.5381 83.4592 100.9013 C 0 0 0 0 0 0 97.1513 85.2088 100.0701 C 0 0 0 0 0 0 87.2292 89.1975 100.6862 H 0 0 0 0 0 0 92.4209 91.5235 102.0086 H 0 0 0 0 0 0 92.6120 89.0787 101.6390 H 0 0 0 0 0 0 88.2052 91.3143 101.2124 H 0 0 0 0 0 0 89.6301 86.1198 99.7319 H 0 0 0 0 0 0 88.9272 85.9348 102.6248 H 0 0 0 0 0 0 90.2407 85.0315 101.8403 H 0 0 0 0 0 0 88.5615 84.7988 101.3086 H 0 0 0 0 0 0 91.7962 85.9889 99.2758 H 0 0 0 0 0 0 92.1633 93.2920 102.2544 H 0 0 0 0 0 0 90.7773 95.6716 101.4829 H 0 0 0 0 0 0 90.4655 95.3864 103.2084 H 0 0 0 0 0 0 94.0754 82.0367 101.5903 H 0 0 0 0 0 0 92.1458 83.5345 101.1621 H 0 0 0 0 0 0 94.8223 86.5730 99.7290 H 0 0 0 0 0 0 96.3785 82.8070 101.0878 H 0 0 0 0 0 0 92.0343 97.7502 102.0535 H 0 0 0 0 0 0 91.7226 97.4649 103.7791 H 0 0 0 0 0 0 94.0328 95.5097 104.2414 H 0 0 0 0 0 0 93.1378 94.0297 103.8351 H 0 0 0 0 0 0 92.3667 95.2920 104.8192 H 0 0 0 0 0 0 94.4700 95.9097 101.8212 H 0 0 0 0 0 0 93.5750 94.4297 101.4148 H 0 0 0 0 0 0 93.1157 95.9774 100.6730 H 0 0 0 0 0 0 97.5695 85.6981 100.9472 H 0 0 0 0 0 0 97.1255 85.9119 99.2403 H 0 0 0 0 0 0 97.7692 84.3543 99.8022 H 0 0 0 0 0 0 93.6544 98.8212 103.4378 H 0 0 0 0 0 0 94.0807 97.3843 104.1262 H 0 0 0 0 0 0 94.4142 97.6372 102.4714 H 0 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 6 2 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 8 13 1 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 15 20 1 0 0 0 15 21 1 0 0 0 16 19 1 0 0 0 16 59 1 0 0 0 16 60 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 25 1 0 0 0 23 40 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 30 2 0 0 0 27 31 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 30 47 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 16 61 1 0 0 0 M END > 0.124 -0.0618 -0.0618 -0.0618 0.358 0.366 -0.0431 0.45 -0.131 -0.212 0.411 -0.215 0.284 0.0117 0.0726 -0.336 -0.18 0.15 0.0898 -0.0488 -0.0488 0.664 -0.0718 -0.153 0.364 -0.0618 -0.0441 -0.0618 -0.0618 -0.0618 -0.0392 0.447 0.0618 0.0618 0.0618 0.122 0.0301 0.0301 0.0301 0.454 0.439 0.103 0.103 0.0618 0.0618 0.0618 0.0618 0.0923 0.0923 0.0239 0.0239 0.0239 0.0239 0.0239 0.0239 0.0278 0.0278 0.0278 0.336 0.336 0.336 > C.ar C.ar C.ar C.ar C.ar C.ar N.am C.2 N.am O.2 C.2 O.2 C.3 C.3 C.3 N.3 N.am C.3 C.3 C.3 C.3 C.2 N.am O.2 C.ar C.ar C.ar C.ar C.ar C.ar C.3 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H > 2 2 2 2 2 2 8 2 8 4 2 4 1 1 1 8 8 1 1 1 1 2 8 4 2 2 2 2 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 > 87.6026 -5.90543 97.0017 -3.49369 > -36.7903 -7.73136 -27.0016 -2.05737 $$$$