40588047 -OEChem-05082415223D 54 57 0 1 0 0 0 0 0999 V2000 -7.3594 -0.1354 0.0843 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3524 2.2017 0.2658 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8609 -1.9422 0.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 3.0677 -0.7115 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8712 2.0558 1.6266 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3778 3.5083 -0.3642 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 -1.5403 -0.1224 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 1.0972 -0.7399 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 -3.8248 0.7756 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3600 -3.3773 -1.6543 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5383 -4.2877 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 -2.3448 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 -1.9062 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 -4.6905 1.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 -3.5824 -2.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 -0.4713 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7832 0.8007 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -0.7941 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5138 0.2974 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 1.9246 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 1.6075 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.0092 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0985 2.6292 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8024 1.0290 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4275 2.3365 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 1.5612 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4079 0.6113 1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8921 2.0053 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7072 0.1055 1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1913 1.4995 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5988 0.5496 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 -3.9588 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 -3.6548 -2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 -5.3228 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 -4.2893 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 -2.2070 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 -2.0093 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 -1.2842 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 -1.7589 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -4.6103 2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 -4.3854 2.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -5.7441 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 -3.3210 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 -2.9672 -3.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1293 -4.6281 -2.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 0.3031 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1693 -1.0017 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8293 3.6562 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8377 0.8027 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1706 3.1286 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7266 0.2455 1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5932 2.7389 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0083 -0.6358 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8734 1.8548 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 2 26 1 0 0 0 0 3 18 2 0 0 0 0 4 20 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 46 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 M END > 40588047 > 0.8 > 1 4 16 13 25 7 6 2 10 18 5 11 8 24 12 17 19 9 21 3 23 22 20 14 15 > 35 1 -0.11 12 0.37 13 0.37 16 0.11 17 0.21 18 0.47 19 0.09 2 1.45 20 0.47 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.01 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.11 4 -0.57 46 0.42 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.65 7 -0.84 8 -0.75 > 5.2 > 11 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 6 16 17 18 19 20 21 rings 6 19 21 22 23 24 25 rings 6 26 27 28 29 30 31 rings 6 7 9 10 11 12 13 rings > 31 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 026B530F00000001 > 83.049 > 55.864 > 10074138 170 18121195822477672890 10090160 65 18411415086157009565 1100329 8 18267021846056591608 11115154 58 17265791285227500127 11421498 54 17560242414594960849 11488393 25 18054799385661652406 11578080 2 17271995752148932376 11719270 70 18335414660564848841 11991303 11 18189623902551551262 12160290 23 17980791511477644094 12553582 1 16683172735020724599 12788726 201 18051112981240886010 1361 2 18408886243815035377 13692114 37 18129368470447057830 14787075 74 18201997737612099825 14790565 3 18410573989637024284 14866123 147 18337101371890206066 14955137 171 17830725462200279490 15131766 46 15793721060613171756 15297060 5 17846781844979687187 15475509 84 17612325446942229787 16728300 4 17533752946151376522 17138139 8 17772159124773616991 17980427 23 13046227113574503797 18681886 176 18335135410471459592 19591789 44 18193839241681059238 20028762 73 18343301461602316847 20197701 30 18410853261110194008 21033648 29 18341313553286180016 21133410 62 18190156019868912231 21133410 90 17057257845710511899 21197605 99 18338523040446220643 21344244 181 17774457026565901486 21583282 1 17242748721101519828 22956985 138 17826791434769710714 23559900 14 17905601108502127161 23569917 315 18342462534204619078 3383291 50 18129946651294079662 4258327 124 17970359320038409340 474229 33 18412263938998047985 5486654 2 18341336681394359477 58260988 647 16628863702913421900 59755656 520 18336820983297251596 6438718 38 17986393502015397454 6669772 16 18272938198240831326 9709674 26 17978510828636829157 > 614.32 11.86 5.59 1.4 10.29 6.75 -0.14 -9.66 1.59 -1.47 -0.2 0.33 1.53 0.22 > 1307.855 > 347.9 > 2 5 10 $$$$