56593032 -OEChem-04192421123D 46 49 0 0 0 0 0 0 0999 V2000 0.8874 0.0690 -1.8277 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8904 -1.5985 1.8162 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0378 -0.2527 -0.0774 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 -0.9859 0.8365 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2201 -0.2937 -0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2783 -1.6864 1.7792 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8794 0.8620 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7858 0.7299 -2.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4956 -0.2045 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5439 0.4566 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 -0.0504 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 -0.9760 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -0.5931 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 -0.9457 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 1.4254 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0129 -1.4375 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 -0.6366 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4915 2.1291 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 -2.0472 -1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 2.0281 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6867 -1.4290 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8451 3.4353 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7171 -2.8398 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 3.3343 1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7758 -2.5306 -0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2897 4.0379 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8835 0.7162 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8340 1.8554 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6820 1.6191 -2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9967 -0.1275 -2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8542 0.0176 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8693 -1.1912 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8317 -0.1519 -1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0755 1.3897 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7896 -1.8742 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4979 0.1887 1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 1.6811 -1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7515 -2.3138 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.5151 1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 0.6168 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 -1.1938 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 3.9832 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7853 -3.6997 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 3.8032 2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6685 -3.1493 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 5.0547 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 40 1 0 0 0 0 2 12 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 23 2 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 20 39 1 0 0 0 0 21 25 2 0 0 0 0 21 41 1 0 0 0 0 22 26 2 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 56593032 > 0.8 > 1 16 45 13 40 42 4 11 37 36 33 27 30 21 26 38 9 20 34 35 31 43 23 2 25 7 44 14 28 17 10 8 12 41 39 18 32 5 46 6 3 15 24 22 19 29 > 36 1 -0.68 10 0.3 11 0.75 12 0.64 13 0.11 14 -0.14 15 -0.14 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.66 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.83 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.71 6 -0.71 9 0.3 > 6 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 5 acceptor 1 6 acceptor 5 3 7 8 9 10 rings 5 4 5 6 13 16 rings 6 14 17 19 21 23 25 rings 6 15 18 20 22 24 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F8A8800000001 > 87.4348 > 45.739 > 10764073 3 17897696921621908728 10930396 42 18123717948124481490 11421498 54 13623806077513644364 11545043 162 17748834029278074603 11578080 2 17895769515865394572 11720765 8 18341322289185687008 12107698 1 18271515400367270077 12166972 35 17704064088784691099 12403259 415 17967532394090895049 12516196 113 18341611469613230134 12549972 3 17822583805638196561 12730499 353 18124889103431054595 12788726 201 18119248359947189434 13004483 165 18126838297108749206 13134695 92 18272650138709892564 13540713 4 18114748252006684043 13583140 156 18268154343059386327 13590594 115 18197503930710923321 13782708 43 18187659028672140787 13911987 19 18338817632258419774 14347329 18 16372117807731579141 14508225 48 18268156344983138150 14863182 85 15267346214526828180 14866123 147 17184758987530550898 17349148 13 17060341816363973943 17980427 23 17703237230112655264 1813 80 17702959023737841270 18222031 100 18060144193863247830 192875 21 18060140929376580601 20642791 13 18198343940793768384 20832881 197 18188487969585293626 21033648 29 17894906373853089889 21065201 7 17240484753824156419 2132832 1 17846503590800966833 221357 26 18337384938431431605 22393880 68 17914341435362905324 23175994 123 18339085895240019603 23419403 2 18188471554721357396 23536364 44 17975126544145608149 23559900 14 18040435516353873485 3004659 81 17023748884556141418 4015057 19 18341604945800045873 44317340 157 18342449392574487645 44802255 64 17033071953091324620 46194498 28 18411973668323597431 495365 180 18199463444998740400 5895379 119 17416705560929868721 5969126 39 18056200164345546334 6004065 56 18413382133855231670 613672 6 18268998596386459942 633830 44 18261097592028333247 6443956 14 18411983538148042830 6823239 73 17385722500074593461 7399639 24 17617664696960264867 7471813 234 17989202616484867497 81228 2 17978244764060402560 9658208 31 17603872226049931507 9971528 1 18201432545801411186 9981440 41 17765982188164848528 > 503.41 10.84 3.93 1.67 14.2 4.17 0.02 -3.97 3.28 -6.42 -0.54 1.23 -0.25 2.03 > 1099.454 > 273.1 > 2 5 10 $$$$