68952 -OEChem-04252417063D 68 72 0 1 0 0 0 0 0999 V2000 2.5353 -0.0914 0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3156 1.4222 0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2476 -1.0587 0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7280 1.4476 1.4109 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9256 1.0891 0.1001 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0724 -0.0610 -0.1429 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3025 0.8055 -0.5023 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8831 -0.4798 0.1562 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4662 -1.3132 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 0.5579 0.5104 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1562 2.3298 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 -1.6667 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2817 -0.8331 -0.4397 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3011 2.0294 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 1.9755 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3346 -0.3830 -1.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6270 1.6657 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2205 0.3722 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8782 -2.0528 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3494 -2.2489 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5026 0.3091 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1167 -1.0042 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6817 0.4582 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 -0.3474 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1891 0.2311 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3805 -0.6046 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5526 -0.6655 -1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7172 -0.0289 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9940 -1.1267 -1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7411 -0.7276 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 1.1998 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2045 0.6432 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0268 -0.2603 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 -1.1508 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2014 -2.1674 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 0.5231 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 3.2378 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2338 2.4822 -1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8501 -2.0533 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2445 -2.4923 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1486 -1.1023 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 2.2158 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 2.6957 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8702 2.8842 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3908 2.1892 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7516 0.4708 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0549 -1.2041 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 -0.6901 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5138 1.5801 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2894 2.5212 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7554 -1.9327 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3392 -2.9637 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7382 -3.0849 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5123 -2.4711 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -1.3745 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8718 -0.3473 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1968 1.1276 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2991 1.2659 0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1586 0.2787 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2777 -1.6252 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4189 0.3256 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -1.3532 -1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9076 -0.2070 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7566 1.0538 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4403 -0.6752 -2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0342 -2.2147 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1291 -1.6239 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5943 -0.0762 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 21 1 0 0 0 0 2 57 1 0 0 0 0 3 22 2 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 22 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 27 29 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 30 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 M END > 68952 > 1 > 1 12 4 15 7 9 3 10 14 6 11 19 8 2 16 13 18 17 5 > 14 1 -0.43 10 0.28 13 0.14 17 0.14 18 -0.28 2 -0.53 20 0.06 21 0.09 22 0.49 23 0.66 24 0.06 3 -0.57 4 -0.57 57 0.45 > 7.8 > 8 1 2 donor 1 3 acceptor 1 4 acceptor 5 26 27 28 29 30 rings 5 5 6 10 11 14 rings 6 13 18 19 20 21 22 rings 6 5 6 7 8 9 12 rings 6 7 8 13 15 17 18 rings > 30 > 6 > 0 > 0 > 0 > 0 > 1 > 31 > 00010D5800000001 > 72.1104 > 40.695 > 10076449 9 18410014334202697584 10299344 5 17822008701407446130 10533779 47 17417824954008866314 10674148 151 18334572460944494674 11315181 36 18343021094648073256 11456790 92 15554449621562808386 11524674 6 17131830997049796087 12089408 11 17530964666568407536 12104220 1 18060423487065274161 12645989 146 18339076120548874255 13673619 4 18343581846301133344 13685833 64 17989207049829704426 13885169 127 18272933795630197112 13914758 101 15195572286326147122 14251764 18 17821444655915708498 14344974 204 17914893377453486359 14856354 85 17749110023971843875 15131766 46 15049446212175139368 15183329 4 18335983095655406242 15301273 46 18060700585422362530 15419008 47 18060131034031128064 15461852 350 18040720255605851844 15510794 2 18060700593463891990 15849732 13 18343581854684768084 16087824 20 18263922151638900765 18335252 98 18410013213501251630 18608769 82 18411697690820908350 18643901 69 18335422365720041918 19301679 30 15482124765564888766 19315958 150 17561075948363437280 20105231 36 18409451396791813154 21150785 3 16515402971649327450 21267235 1 18408041827063374656 21360443 120 17240480282468290090 21781051 124 18271536381261165174 21792961 116 17917428683983860512 232437 2 18334293155385457186 23559900 14 18269827769866339392 23569917 315 18197217156415047519 246663 6 18411983563780566730 249057 3 17531250582488541988 3004659 81 18113615707933224608 3178227 256 17489587875098929718 335352 9 18334851715449447669 3383291 50 18411980290894856706 437815 12 18060699490475091520 44802255 64 13479124718950212803 5381727 24 16487254396780416543 54039377 194 17895198839888358179 636775 8 18113625611526754098 67123 10 18334575751190057992 > 593.91 28.21 2.03 1.03 45.07 0.32 -0.19 -11.09 -0.47 -2.99 -0.05 1.22 -0.03 1.57 > 1263.479 > 327.5 > 2 5 10 $$$$