6442369 -OEChem-12061804013D 86 93 0 1 0 0 0 0 0999 V2000 3.1415 1.0318 1.1347 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8737 -1.5996 0.5499 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4483 3.0272 2.1138 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3854 1.5790 -3.1742 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4535 0.9143 1.9974 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1876 -1.2470 -0.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3680 -1.4719 -0.3161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 0.3391 -3.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 -1.9943 2.2451 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2071 0.1093 1.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1228 -2.5360 -2.2335 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4585 -0.2148 0.9402 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4154 0.6756 -0.0353 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1483 1.5024 -0.3071 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7886 1.2738 -0.1151 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0840 0.5741 -1.0857 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3969 1.0628 -1.0631 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6838 0.2022 -0.7071 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5496 -0.7362 -0.5427 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7314 1.6217 0.3044 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5831 2.0044 1.0787 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7949 2.6378 0.8891 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6902 -0.6146 -1.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1082 2.2035 0.5627 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2795 -0.7805 0.3112 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4650 -0.0653 -1.3198 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6051 2.7584 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2795 0.4432 -2.6035 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4060 2.0239 -2.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 2.6978 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1558 1.0960 0.3165 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2634 -1.8482 0.8127 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8596 2.6599 2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9266 0.4005 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4776 3.4463 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -0.2273 1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2998 -0.9537 2.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5717 -2.4209 -1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4281 -0.4675 1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 -3.5611 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3313 -1.4787 2.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1701 -3.3101 1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 -4.7293 -0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5904 -6.0278 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0798 -0.4000 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4622 0.6343 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 -1.2096 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 0.7443 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 2.7254 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 3.5384 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 -1.5882 -1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5366 -0.0390 -2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 -0.3180 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9237 3.6044 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1868 2.5338 -1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 3.2257 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2318 -0.4566 -2.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3502 2.0210 -2.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 3.0640 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9494 2.9777 -1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 2.8632 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 3.4063 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1336 1.5956 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4884 -2.8279 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4665 3.5201 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0244 1.8582 2.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5944 -0.4654 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2218 1.0927 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6222 3.2177 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4217 3.8744 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7286 4.2409 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0793 1.2714 2.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4785 0.5978 1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0306 -0.8114 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 -0.0912 -3.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4918 -0.8538 3.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2624 -2.4806 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2194 -1.4026 3.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4579 -1.2862 3.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2041 -2.8757 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9557 -2.6124 1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3238 -4.2192 1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0021 -4.7870 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4405 -5.9487 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 -6.7653 -0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -6.4074 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 19 1 0 0 0 0 2 32 1 0 0 0 0 3 22 1 0 0 0 0 3 33 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 21 1 0 0 0 0 5 72 1 0 0 0 0 6 26 1 0 0 0 0 6 38 1 0 0 0 0 7 25 1 0 0 0 0 7 74 1 0 0 0 0 8 28 1 0 0 0 0 8 75 1 0 0 0 0 9 32 1 0 0 0 0 9 37 1 0 0 0 0 10 31 1 0 0 0 0 10 39 1 0 0 0 0 11 38 2 0 0 0 0 12 39 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 26 1 0 0 0 0 17 29 1 0 0 0 0 18 23 1 0 0 0 0 18 25 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 31 1 0 0 0 0 24 33 1 0 0 0 0 24 35 1 0 0 0 0 25 32 1 0 0 0 0 25 36 1 0 0 0 0 26 34 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 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 34 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 37 2 0 0 0 0 36 73 1 0 0 0 0 37 76 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 2 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 43 44 1 0 0 0 0 43 83 1 0 0 0 0 44 84 1 0 0 0 0 44 85 1 0 0 0 0 44 86 1 0 0 0 0 M END > 6442369 > 1 > 2 1 4 3 > 42 1 -0.3 10 -0.43 11 -0.57 12 -0.57 13 -0.04 14 0.09 15 -0.04 18 0.09 19 0.38 2 -0.56 21 0.28 22 0.28 25 0.42 26 0.28 28 0.56 29 0.28 3 -0.56 30 0.09 31 0.28 32 0.56 33 0.28 36 -0.29 37 -0.07 38 0.71 39 0.66 4 -0.56 40 -0.12 41 0.06 42 0.14 43 -0.29 44 0.14 5 -0.68 6 -0.43 7 -0.68 72 0.4 73 0.15 74 0.4 75 0.4 76 0.15 8 -0.68 83 0.15 9 -0.36 > 8.8 > 21 1 1 acceptor 1 11 acceptor 1 12 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 42 hydrophobe 1 44 hydrophobe 1 5 acceptor 1 5 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 5 3 20 22 24 33 rings 5 4 16 17 28 29 rings 5 9 25 32 36 37 rings 6 14 16 17 20 21 22 rings 6 17 20 24 26 31 34 rings 9 1 2 13 15 18 19 23 25 32 rings > 44 > 14 > 2 > 1 > 0 > 0 > 1 > 1 > 00624D8100000002 > 237.4889 > 107.05 > 10928967 22 18114173113036504482 11552529 35 18266453385717814382 12422481 6 17825390674013830650 12633257 1 18130788983825129415 131258 38 17105394554863824219 13782708 43 17386006101587324336 13947930 73 18190200038450619491 14020679 6 17846492600174562353 14705955 166 17060063575528955266 14856354 85 18343582932959001380 16067690 210 16415473809777176258 16728300 4 18188486853342300339 20764821 26 18267584782998452091 20775530 9 18047183339225394150 21033648 29 17987799597004438913 3383291 50 18342173371689953595 376196 1 16412386247945691440 392239 28 18129361822407052042 4616759 239 18129073729234086858 463206 1 18340205318378404331 469060 322 16557319734743908477 5080951 261 17970041427843201840 57527452 28 18261115149838788785 9896288 288 17913498938847118457 > 835.07 11.92 5.08 2.6 6.82 6.73 0.27 3.75 -6.55 -4.81 0.17 -0.38 -0.27 -1.52 > 1854.771 > 437.9 > 2 5 10 $$$$