58291257 -OEChem-05082422233D 49 51 0 0 0 0 0 0 0999 V2000 1.0185 1.4029 -1.5902 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 -2.1233 -0.3735 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 -3.5750 0.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -1.6973 0.3405 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1353 1.7096 0.9681 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3898 -1.2014 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9512 -0.1388 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2619 -0.6115 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8589 -1.6050 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 -2.4476 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 -0.5963 2.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2657 -3.2107 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1256 -2.6852 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8585 0.2446 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7058 -1.1283 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 1.1129 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 2.4226 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0606 2.4647 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1352 0.7962 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 -1.9498 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2593 -0.0253 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1066 -1.3983 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 3.1341 -1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 3.2473 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 3.9008 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 3.9580 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5717 0.7600 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9206 0.1712 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -1.3610 -2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2449 -0.2567 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9399 0.2384 -1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0023 -2.1265 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2020 -2.2861 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5160 -0.7283 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3957 -1.4858 2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0350 -0.8158 2.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6313 0.1970 2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2896 -3.6480 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 -3.9671 -1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 -2.2234 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8312 -3.5221 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 1.8647 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7346 -3.0183 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2535 0.4042 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9821 -2.0370 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3786 3.0929 -2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 3.2981 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 4.4584 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5051 4.5589 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 10 2 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 16 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 24 2 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 58291257 > 1.2 > 1 40 43 72 10 16 21 44 54 23 60 67 74 62 32 47 64 68 37 52 59 53 24 71 30 18 17 4 51 26 73 7 65 56 39 70 63 2 27 36 69 35 48 61 8 20 12 55 6 57 15 31 49 19 13 3 33 46 41 14 34 66 22 28 58 25 50 5 45 42 38 29 9 11 > 30 1 -0.08 10 0.66 12 0.28 13 0.28 14 0.05 15 0.08 16 0.33 17 0.04 18 0.23 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 0.06 > 8 > 8 1 11 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 6 8 9 hydrophobe 5 1 5 16 17 18 rings 6 14 15 19 20 21 22 rings 6 17 18 23 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0379743900000001 > 67.6425 > 40.669 > 104564 63 18338514145035570590 10616163 171 18266457607586055604 10670039 82 18339095804510391334 10688039 33 18187365436937780383 11014199 57 18194970857567484811 11370993 70 17833830473892906112 11513181 2 17842831131907441439 12156800 1 17831256620525532025 12166972 35 18127126605510218411 12293681 4 18187652426858961938 12422481 6 17832743113060057345 12553582 1 18339376256488163521 12633257 1 17703524219748454297 12788726 201 18339908325600242339 13004483 165 18409721885252106384 13122387 1 16753249013305233397 13140716 1 18338800125343732658 13402501 40 18335974307899247591 13583140 156 13902189270698446670 13631057 29 18410289207983479284 138480 1 15817062068054961885 13965767 371 17555770662155494827 14363568 33 17831028183630376089 14466204 15 17402886125945688600 14790565 3 17255962793752300052 14840074 17 18265356012909755696 17138139 8 17551464974589839685 17357779 13 18338502097499337700 20764821 26 17763465015201563223 21133410 38 17770503033220197937 21197605 99 17979646637302528561 21236236 1 18338514111345991958 21641784 216 18187943776176112660 22113638 7 18126282175841890871 23559900 14 17978217594103251199 3027735 51 18269264661014341487 3052486 1 18119828927713917582 350125 39 18338514244843549016 4409770 3 18336252449437900478 463206 1 18265054811327894891 653340 110 18341041931116446208 > 516.33 8.41 5.35 1.36 6.71 2.27 0.13 -4.93 0.84 -4.63 -0.25 -1.13 0.59 -0.12 > 1089.034 > 293 > 2 5 10 $$$$