56951847 -OEChem-05032416553D 52 55 0 0 0 0 0 0 0999 V2000 7.0180 -2.3736 -0.6735 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.3445 2.1772 0.3546 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 -2.7417 -0.5218 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 -2.2438 1.4499 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6589 1.9156 0.1714 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 3.8939 -0.0419 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 -0.7176 -0.2973 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 2.0405 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9045 3.1361 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6409 2.6228 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 3.6947 -1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 0.8021 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6271 4.4615 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 -0.4434 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 1.0495 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6144 4.7298 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8273 -0.0929 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8901 -1.6132 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3386 -1.3769 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2081 0.1183 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2268 -2.4527 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0912 -0.9549 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6011 -2.2386 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0203 -1.6054 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -1.7906 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 -2.1673 1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9492 -1.5881 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6965 -2.3411 0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 -1.7618 -1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1797 -2.1384 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5624 1.0830 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 2.7025 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3916 3.8828 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5663 2.9456 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 1.8981 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 2.7584 1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2083 4.6500 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8224 3.0109 -1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 3.8109 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 5.4184 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1447 5.2586 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 3.8141 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4264 5.3648 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9182 0.0009 -0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6160 1.1098 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8688 -3.4632 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1614 -0.7889 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2893 -3.0733 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9827 -2.3251 2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2946 -1.3146 -1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3642 -2.6336 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.6042 -2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 15 2 0 0 0 0 3 18 2 0 0 0 0 4 24 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 24 1 0 0 0 0 7 44 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 M END > 56951847 > 0.8 > 2 6 5 1 3 4 10 9 8 7 > 38 1 -0.11 10 0.27 11 0.27 12 0.11 13 0.27 14 0.12 15 0.47 17 0.09 18 0.47 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.54 25 0.09 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.11 4 -0.57 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 6 -0.81 7 -0.54 8 0.37 9 0.37 > 6.2 > 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 7 donor 6 12 14 15 17 18 19 rings 6 17 19 20 21 22 23 rings 6 25 26 27 28 29 30 rings 6 5 6 8 9 10 11 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0365042700000002 > 99.7304 > 55.848 > 10032420 55 17749665177957684243 10050765 1 18338516473889312599 10369192 42 17342906508556750960 10411042 1 18410573968135560495 10670039 82 18193563264321263526 1100329 8 18339366249673670169 11421498 54 17896598384192261874 11513181 2 18055916747321145975 11578080 2 17750773559083525357 11963148 33 17548409762821664319 12156800 1 15624851295059071592 12166972 35 17894918404088057214 12236239 1 17968098555915722822 12788726 201 18116715101846201962 13140716 1 18412270562750131355 133893 2 18195551361162794153 13540713 5 18129386063682771287 138480 1 18410008853682087352 14028597 1 17485956299313221985 14347332 77 18121782716932797814 15419008 47 17988072289537576466 15439362 3 18264488567039715757 15664445 248 18342468031984031294 15927050 60 17907862052095788782 15961568 22 18411133637772872960 16087824 20 18121500151572301813 16719943 64 17545037564837658464 17492 89 18196087979289544839 17686467 74 18341325627330051978 1813 80 18342740697708290079 18336668 15 18114189588124539372 18681886 176 18411980252646391106 19611394 137 18188790425525393986 20028762 73 16540743738205435655 20101258 96 18335712611109719859 20600515 1 17986403182603040285 20642791 35 18339648965679118990 20721686 56 18408325514660159138 21033648 29 17130969985367566251 21033650 10 17759270422288628054 21049683 271 18259994793991089573 21133665 82 17761777665509511804 21267235 1 18411423895346339475 21344244 246 18266458904481458822 21360443 120 18047475805582552036 21781055 127 16700923573648545563 21796203 349 18048918209770388187 22311459 1 18339079277708435231 2297311 6 18271529680674716374 23366157 5 18189051061367314581 23557571 272 18058451998023149390 23559900 14 18340760529365000515 255183 451 18341047536249779839 3298306 158 17979080710314018908 335352 9 18339638942101124007 3411729 13 18267018555963397809 3504750 166 17830997058631182330 4017518 198 17836933670260493956 4280585 95 18337666421391181098 4409770 3 17684357365881660421 469060 322 18196382428765604978 532947 4 18192999433244937788 5385378 56 18195533825117318537 59755656 215 18123191461625549501 6700243 42 17771369495236948102 9981440 41 17688308310343882736 > 590.78 12.7 6.02 1.05 2.21 9.22 0.08 -12.99 -1.51 6.07 -0.28 0.97 -0.12 0.03 > 1274.921 > 329.7 > 2 5 10 $$$$