5281806 -OEChem-09042105533D 41 44 0 0 0 0 0 0 0999 V2000 1.2304 1.0249 0.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4134 -2.9085 -0.3568 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2896 -2.3699 0.4012 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -3.2188 -0.7317 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5841 3.1108 0.2358 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8731 -0.2573 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 -0.6961 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9477 -1.0490 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 -0.1955 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6908 -2.0595 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8553 -0.4579 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 1.0677 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5780 0.1089 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0199 0.4126 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7588 -2.4558 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0434 -1.8197 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 -2.6319 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4616 -0.3367 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3829 2.2037 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6593 1.0427 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2845 0.7902 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7527 2.0360 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7762 2.3525 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4286 2.9134 -1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2406 3.3934 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 1.1668 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7849 -0.1482 1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6958 1.1578 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 -3.6882 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 -1.2971 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9535 3.1630 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0802 0.3372 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3538 0.6851 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9707 -1.6915 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8288 2.1200 -2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2587 3.5721 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7055 3.4856 -2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3666 3.0635 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9111 4.2783 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0232 3.7092 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 3.8923 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 34 1 0 0 0 0 4 15 2 0 0 0 0 5 22 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 19 1 0 0 0 0 13 26 1 0 0 0 0 14 20 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 16 17 2 0 0 0 0 17 29 1 0 0 0 0 18 21 2 0 0 0 0 18 30 1 0 0 0 0 19 22 2 0 0 0 0 19 31 1 0 0 0 0 20 23 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 5281806 > 0.6 > 2 11 3 9 8 4 10 1 7 5 6 > 32 1 -0.28 10 0.08 11 -0.14 12 0.14 13 -0.15 14 0.28 15 0.81 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.23 20 -0.29 21 -0.15 22 0.08 23 -0.28 24 0.14 25 0.14 26 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.57 41 0.45 5 -0.53 6 0.09 7 0.05 8 -0.09 > 2 > 9 1 1 acceptor 1 3 donor 1 4 acceptor 1 5 donor 3 23 24 25 hydrophobe 5 1 6 8 9 12 rings 6 2 6 7 8 10 15 rings 6 7 10 11 13 16 17 rings 6 9 12 18 19 21 22 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 0050980E00000002 > 64.7966 > 45.9 > 10050765 1 18410857633952170323 10411042 1 17259342700695783622 10675989 125 18050284765533101673 1100329 8 17477217033129705808 12107183 9 18189603952723867122 12403259 415 18411428340357220800 12422481 6 17675924279047369148 12769317 202 18342168930150021960 13103583 49 11242256187096691077 13540713 4 18337405859122600323 14466204 15 18340483465198721744 14508225 48 17694772322688983391 14790565 3 18265621073007082388 14848178 96 18339638924225442017 14950920 106 12468653685832656517 15196674 1 18341619264899614706 17980427 26 18188756246143925407 18608769 82 18410576232474518555 20645477 56 18335426747040338457 20715895 44 18265608776077870617 21033648 144 18412267199300004685 21033648 29 17169559498250396829 21279426 13 18342468006572540350 21421861 104 17605546657509843074 21709351 56 18342459265854858172 21859007 373 18189606164869654292 22393880 68 18342465837107705550 23559900 14 18198909115192699746 2838139 119 18263073345419464661 335352 9 18339927013805080246 350125 39 18269561718153559683 376196 1 18410572838728161715 5104073 3 18408610279091656962 59755656 215 18339366245568087468 6327066 14 18261666005144005005 > 485.14 12.48 4.2 0.89 0.74 0.24 0.18 12.24 1.6 1.44 0.6 0.9 0.32 1.96 > 1084.836 > 258.7 > 2 5 10 $$$$