54662715 -OEChem-05052400373D 58 62 0 1 0 0 0 0 0999 V2000 1.3771 -2.1283 3.6605 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3251 -0.9556 -2.2207 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 -0.1126 1.9995 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0907 3.9460 1.5749 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4879 -0.6197 -0.0972 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 1.8756 0.5926 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 -0.6887 -0.2058 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 -0.3492 1.3309 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2773 -0.9457 1.9000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1076 -0.3481 -0.4586 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6452 -1.0834 0.6627 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5945 1.1802 1.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 1.1633 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8465 -1.4869 -1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 -2.3089 2.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4904 -0.9021 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0295 -0.5665 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8488 -1.1651 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6338 -0.3748 -2.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3084 -1.3376 -1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8481 1.8112 -1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2252 -0.2847 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5053 3.2664 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6868 0.1062 -1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1527 -1.4413 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0503 -1.2131 -2.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3081 -2.2174 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 3.2344 -1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 3.9461 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 -0.7717 1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 -0.2789 2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1225 -0.7486 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 -2.1442 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 1.4884 2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 1.5674 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 -2.3374 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 -3.0057 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 -2.7458 2.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1577 -0.2881 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 -2.0184 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4768 0.6384 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8591 -0.4533 -3.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9900 -2.0613 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6025 -0.9716 -0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3878 1.2866 -2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3514 0.5453 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4687 -1.1406 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5858 0.7310 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9357 0.6646 -2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7760 -2.0747 0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1314 -1.0506 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -1.5621 -2.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9258 -1.0952 -2.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3001 -2.6734 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5704 -3.0268 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5182 -3.0039 4.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 3.7158 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5291 5.0191 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 56 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 21 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 28 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > 54662715 > 1 > 1 23 10 13 11 24 25 5 20 2 15 7 18 21 4 19 12 16 14 22 6 8 9 17 3 > 34 1 -0.68 10 0.44 11 0.06 12 0.3 13 -0.03 14 -0.19 15 0.28 16 0.57 17 0.57 18 0.16 19 -0.2 2 -0.57 20 -0.2 21 -0.15 22 0.3 23 0.62 28 -0.15 29 -0.14 3 -0.57 36 0.1 4 -0.57 41 0.1 42 0.1 43 0.1 44 0.1 45 0.15 47 0.37 5 -0.66 56 0.4 57 0.15 58 0.15 6 -0.47 7 -0.73 8 0.3 > 9.4 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 22 24 25 26 27 rings 6 6 13 21 23 28 29 rings 8 5 6 8 9 10 11 12 13 rings > 29 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0342163B00000001 > 78.6544 > 45.678 > 10764073 3 15584205653500991057 10930396 42 18266719421173066314 11135609 12 17843395435271620839 11135609 99 15768912693465711463 11421498 54 18040998388966449051 12293681 160 17894918420903630312 12633257 1 13542462120548898095 12788726 201 18263360283124778282 13009979 54 17417824962687640659 13149001 5 18044391640542094299 14713325 29 17700421273770974636 15775530 1 17249798879525597002 17357779 13 18411696573923676757 17492 89 18056191617355489151 1813 80 18201429289994693790 18336668 15 16988842791249211007 20775438 99 17689703582342912183 22182313 1 17986647343362689240 22393880 68 18188475991533623175 23352939 185 17988652904132270840 23559900 14 17703497905016548367 25147074 1 17607236559235907610 266924 1 17751637646221034746 283562 15 18189629258576014562 2838139 119 14418135140355140710 376196 1 17545580714843951321 4017518 198 17410211038541343276 4340502 62 7853576824467148789 469060 322 17845389781770166742 497634 4 16915963785549177854 5171179 24 18272083907196398120 57527295 17 17895182287110707971 5969126 39 18343023251190907564 > 558.39 10.41 3.69 2.64 0.81 5.29 1.29 -9.34 -9.65 -0.22 0.98 0.95 -1.5 0.4 > 1201.541 > 305 > 2 5 10 $$$$