67195178 -OEChem-04262415243D 72 75 0 1 0 0 0 0 0999 V2000 5.5538 2.4477 -1.1576 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 2.3247 1.4707 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7733 -0.2611 0.1448 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1272 1.4020 -0.0907 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 1.1560 -0.5318 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8679 0.6784 0.4213 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9421 -0.2166 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7401 -1.5574 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2235 -1.6527 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3677 1.3248 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 0.0902 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 -0.9391 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6296 2.4292 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1863 -0.6006 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8177 0.7382 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 1.9655 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.6924 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6149 1.2554 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 -1.6605 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 3.2177 1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7055 3.4544 -0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 0.7121 -1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4163 1.0944 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7094 0.3500 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -2.1607 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3123 0.0280 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6054 -0.7167 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 -2.1800 -1.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4068 -0.8776 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3753 -3.1805 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 -1.6283 2.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 -3.1999 -1.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1689 -0.1445 -2.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7062 -1.6851 2.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 -3.7002 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5578 1.4433 1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7413 -0.3256 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9598 0.1682 0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2112 -1.5483 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1601 -2.3929 0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9679 -2.2335 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 -2.1374 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3928 1.6900 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3335 0.6366 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7932 -1.9884 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8926 2.8455 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5987 2.7544 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 2.6518 2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0828 3.5121 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 4.1371 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6409 4.0268 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 3.0714 -1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8861 4.1800 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9782 -0.0816 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5554 0.3457 -2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 1.5179 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 1.7831 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0776 0.4526 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3837 -1.8167 -2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1070 -1.7079 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8793 -3.5815 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 -2.1401 2.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 -0.5646 2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9338 -1.7755 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2948 -3.6066 -2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0515 0.4991 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6155 0.1109 -3.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5033 -1.1818 -2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 -2.6962 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7697 -1.7356 2.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5097 -1.3864 3.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4226 -4.4938 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 46 1 0 0 0 0 2 16 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 11 2 0 0 0 0 4 17 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 45 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 17 47 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 28 2 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 23 57 1 0 0 0 0 24 27 2 0 0 0 0 24 58 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 29 2 0 0 0 0 26 33 1 0 0 0 0 27 29 1 0 0 0 0 27 34 1 0 0 0 0 28 32 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 35 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 35 2 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 M END > 67195178 > 1 > 1 44 39 19 54 64 63 51 14 60 26 49 34 31 71 16 48 73 47 69 20 68 50 57 65 36 52 3 40 58 42 62 29 55 9 53 37 32 74 22 67 59 4 11 33 13 27 30 70 8 61 72 18 45 43 10 56 28 46 41 66 35 38 6 23 15 21 17 24 12 75 5 2 25 7 > 39 1 -0.68 10 0.28 11 0.41 12 -0.15 13 0.2 15 0.12 16 0.57 17 0.16 18 -0.14 2 -0.57 22 0.3 23 -0.15 24 -0.15 25 -0.14 26 -0.14 27 -0.14 28 -0.15 29 -0.15 3 -0.84 30 -0.15 31 0.14 32 -0.15 33 0.14 34 0.14 35 -0.15 4 -0.62 45 0.15 46 0.4 47 0.15 5 -0.48 57 0.15 58 0.15 59 0.15 6 0.37 60 0.15 61 0.15 65 0.15 72 0.15 9 0.37 > 8 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 3 13 20 21 hydrophobe 3 3 4 11 cation 5 3 6 7 8 9 rings 6 18 23 24 26 27 29 rings 6 19 25 28 30 32 35 rings 6 4 11 12 14 15 17 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0401512A00000001 > 153.2484 > 45.671 > 10119406 146 18341622456466978654 11007060 377 18334019384931365672 11135926 11 18335694980717304213 11488393 25 17629772166612846647 11513181 2 17986111812333072551 11578080 2 17273119435662622706 11607047 403 14972023104208783389 12156800 1 16330412541811892883 12788726 201 18131636677183545856 131258 38 17032200065507324811 13140716 1 18197219371651651554 14068700 675 17988633121687446481 14787075 74 18272367564121385777 14790565 3 18338799997001031588 14856354 85 17989203780520939847 15183329 4 18272370880326749150 15328829 1 17896055389489867204 17492 54 18340196471399759087 17980427 23 18041857133354839909 19958102 18 18060143128532302830 20197701 30 18338793395335311790 20775438 99 15828551509964327967 21796203 349 18050883140640278273 23559900 14 18187080710977645449 23569943 247 17058103095258923710 3383291 50 18342171146954929506 392239 28 18341625819045952705 4258327 124 17822866380728356828 4403749 210 18339068316287413520 469060 322 14045472192801704995 484989 97 18122050169426739599 5171179 24 17626405431885841942 6009941 240 17240197742175918699 70251023 43 17331389287001440471 7226269 152 18408322219819135483 9896288 288 17844252826195907281 > 693.6 14.97 3.9 1.75 19.67 0.44 -0.17 -1.82 -0.06 -2.26 0.14 -2.19 0.46 -0.55 > 1494.173 > 384.7 > 2 5 10 $$$$