115089 -OEChem-04182416593D 44 45 0 1 0 0 0 0 0999 V2000 0.2278 2.2486 1.7955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 -2.2493 1.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 1.6952 -0.9333 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9669 -1.6949 -0.9334 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 0.2139 0.5853 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7521 -0.2140 0.5855 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5345 -0.3417 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5347 0.3417 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 1.7400 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9367 -1.7402 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0302 -0.4036 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0304 0.4037 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 0.6881 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8080 -0.6879 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 -1.5509 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5950 1.5510 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1888 0.6310 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1890 -0.6308 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9758 -1.6080 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9759 1.6081 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7728 -0.5171 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7729 0.5173 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -0.2019 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 0.1968 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -1.3537 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 0.2562 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2012 1.3538 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 -0.2559 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 1.9912 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6146 2.2705 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 -2.0071 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5891 -2.2617 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3531 1.5790 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3599 -1.5818 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9821 -2.4042 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9826 2.4046 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 2.3307 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5766 -1.8060 2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4304 -2.5016 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4304 2.5017 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8479 -0.5675 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8474 0.5746 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3987 2.4014 -1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8952 -1.4821 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 37 1 0 0 0 0 2 10 1 0 0 0 0 2 38 1 0 0 0 0 3 17 1 0 0 0 0 3 43 1 0 0 0 0 4 18 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 115089 > 0.8 > 1 4 13 15 80 39 86 25 57 63 87 79 2 95 85 28 70 6 45 21 18 64 84 16 46 30 26 40 65 50 5 42 55 56 58 68 36 49 73 77 23 20 27 9 41 62 47 48 94 17 74 93 60 19 75 35 61 37 31 44 52 51 8 90 12 29 3 53 7 14 71 82 69 88 11 54 32 76 89 91 10 59 34 43 72 81 22 83 66 67 78 24 92 38 33 > 32 1 -0.68 10 0.28 11 -0.14 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 3 -0.53 33 0.15 34 0.15 35 0.15 36 0.15 37 0.4 38 0.4 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.45 44 0.45 7 0.14 8 0.14 9 0.28 > 7 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 donor 1 4 donor 4 5 6 7 8 hydrophobe 6 11 13 15 17 19 21 rings 6 12 14 16 18 20 22 rings > 22 > 2 > 0 > 0 > 0 > 0 > 1 > 44 > 0001C19100000001 > 60.771 > 45.672 > 10595046 47 18410573976566804556 10906281 52 18129402469640132120 12107183 9 17546164099744799577 12166972 35 18334861597984995220 12236239 1 18410855438653325573 12516196 113 17846495937395831680 12788726 201 17988651735811658464 12916748 109 16877946018501741924 13533116 47 18336264532104453354 14787075 74 18410011018028736203 15183329 4 18410575067488484685 15420108 30 16682603184156360968 17492 89 17984140362446748654 17834072 33 18413388739229479364 18222031 100 16774082877835818576 200 152 18343582919762836542 21033648 29 17023170643737892260 21033650 10 18054257382601142908 21521721 280 18334303075688857225 221357 26 18343577460922947105 22224240 67 17458351823564287713 22950370 63 18343863290532226813 23402539 116 18409445856225322925 23522609 53 18127156184507244897 23536379 177 18410573959381647469 23559900 14 18265329684586346145 3004659 81 18409450246420552926 314173 85 15195284213820753379 329604 57 18272370871183010624 34797466 226 16558752360299752836 4073 2 17895201047169304074 4340502 62 17967534567101909826 5283173 99 18411699859594912952 542803 24 18411700971938214516 7164475 11 18126289645232935108 7495541 125 18201434809164844957 > 429.27 15.07 2.05 1.11 0 0 0.31 0 -4.33 0 0.63 0 0 -1.15 > 897.322 > 242.4 > 2 5 10 $$$$