70649952 -OEChem-05102422363D 60 61 0 0 0 0 0 0 0999 V2000 1.9882 -1.3718 -0.7459 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9748 -0.6882 0.4194 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 3.2908 0.5454 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7687 -0.6420 0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1230 1.5702 -0.2927 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1784 1.2082 -1.2889 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.3859 1.6286 0.8557 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 1.0447 -0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6817 1.4862 -0.1717 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8524 -3.3461 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2334 -3.0360 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -2.5325 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 -1.7183 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9891 -4.5578 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 -3.7909 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7418 -2.9100 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9234 -3.4684 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7341 -0.2742 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 0.9297 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4517 0.5561 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5116 1.9928 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0712 0.7299 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1255 -0.3733 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2725 1.6453 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 2.0344 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 2.1781 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9035 0.7313 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3323 3.0819 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7128 2.9081 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 1.9352 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 0.6286 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1816 -0.8706 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 -2.7074 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 -3.8100 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 -2.2525 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9728 -3.1326 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 -1.8631 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7645 -1.4339 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7824 -5.2307 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 -5.1266 1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 -4.2456 2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 -4.4120 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 -2.9292 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4617 -4.3745 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9736 -2.6075 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2364 -3.8699 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1833 -2.1722 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3730 -4.4441 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8425 -3.5584 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3116 -2.7535 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4603 -0.1202 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 -1.3109 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2508 0.1983 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5055 2.9986 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9162 4.0732 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3401 3.7659 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 2.8035 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3512 -1.9222 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6476 -0.2486 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6182 -0.6631 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 3 26 2 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 31 2 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 8 19 1 0 0 0 0 8 26 1 0 0 0 0 8 53 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 21 28 1 0 0 0 0 22 51 1 0 0 0 0 23 27 2 0 0 0 0 23 52 1 0 0 0 0 24 29 1 0 0 0 0 25 30 2 0 0 0 0 25 54 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M CHG 2 6 -1 9 1 M END > 70649952 > 1.2 > 1 19 6 13 14 15 11 10 18 7 5 3 12 16 8 4 9 17 2 > 33 1 -0.36 12 0.28 13 0.28 18 0.08 19 0.12 2 -0.36 20 0.08 21 0.09 22 -0.15 23 -0.15 24 0.13 25 -0.15 26 0.54 27 0.09 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.63 32 0.28 4 -0.43 5 -0.57 51 0.15 52 0.15 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.52 7 -0.52 8 -0.55 9 0.91 > 12 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 donor 3 10 14 15 hydrophobe 3 11 16 17 hydrophobe 6 18 19 23 25 27 30 rings 6 20 21 22 24 28 29 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0436086000000001 > 110.3141 > 60.98 > 10675989 125 17545600055023863981 11135609 187 18267581322209548013 11135926 11 18337666421512487775 11719270 70 18338792309183346160 13631057 29 18342175596123621657 14400156 413 15962579889535663278 14617045 38 18412549777951707685 14725015 67 18193557985526946963 15274700 232 17478341834206942766 15320467 1 17978792303339694231 15927050 60 18411416173406208043 16993438 75 18115597091731271211 18681886 176 18408882937270992376 19311894 1 17910382119762244182 20028762 73 18272089435478411846 21796203 349 17758715460261617169 22311459 1 18411138005096009577 23559900 14 18340198687123739017 392239 28 18341343274279480674 4073 2 18409451401260353440 4403749 210 18339348782115510776 463206 1 18410578349365764107 484989 97 18342745144001527384 5309563 4 18049165768150653459 5486654 2 18413393133777932988 59755656 215 18337391539442717964 6433294 58 18267023847626954307 9896288 288 18059584520859116392 > 607.5 17.29 5.43 0.87 15.55 4.81 0.02 -1.85 0.09 -4.87 -0.5 -0.49 0.5 0.43 > 1267.719 > 346.1 > 2 5 10 $$$$