46395225 -OEChem-05092414343D 54 57 0 0 0 0 0 0 0999 V2000 -2.5118 -2.0558 -0.6963 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1629 1.9406 -1.2244 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8258 -0.7121 -1.6387 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7429 -1.5019 -0.3054 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8181 1.1478 -0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2888 1.4230 1.0324 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6743 -0.4506 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9570 0.1989 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 -2.8701 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1840 0.8540 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 -1.2381 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5171 0.5457 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0586 -0.6726 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0784 1.9152 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6098 -3.4796 0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6588 -0.0422 0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 1.4606 -1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 1.2003 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9397 0.3913 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 0.2851 0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3366 1.7880 -1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4501 1.6863 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6872 1.7470 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 1.5422 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 0.5618 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2971 0.4742 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6717 -0.4520 1.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1197 -0.6272 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4943 -1.5533 1.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2182 -1.6411 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6474 -1.8653 -1.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0511 -2.8953 -1.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4308 -3.4857 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4999 -1.6578 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7050 2.9319 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9512 -4.5097 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4053 -2.9359 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7475 -3.5056 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0335 -0.7575 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 1.9241 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0087 0.2071 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 -0.2192 1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 2.5062 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1332 2.5159 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9461 2.5796 0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8248 2.1036 2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 1.1443 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2246 1.2595 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 -0.3947 2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5702 -2.3423 2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8375 -2.5236 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4424 -1.9122 -1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0508 -2.7833 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1353 -1.7679 -2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 24 2 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 47 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 14 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 13 34 1 0 0 0 0 14 22 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 19 22 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 23 46 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 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 46395225 > 1 > 1 17 23 35 13 19 5 32 20 21 29 28 27 33 12 14 31 30 22 16 6 25 34 26 11 7 9 2 24 18 37 8 10 38 3 36 15 4 > 43 1 -0.57 10 0.18 11 0.63 12 0.09 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.44 24 0.54 25 -0.14 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.28 34 0.15 35 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 47 0.37 48 0.15 49 0.15 5 -0.63 50 0.15 51 0.15 6 -0.73 7 0.12 8 0.36 9 0.3 > 7 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 6 12 16 17 18 20 21 rings 6 25 26 27 28 29 30 rings 6 4 5 7 8 10 11 rings 6 7 10 13 14 19 22 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02C3EF5900000001 > 99.8798 > 45.702 > 10 15 16558744642095868288 10299344 5 18186801366119291952 10319926 262 18272358815536625073 10580692 12 18413670227365495921 10666366 153 18272369724774967580 10674148 151 18408319982779263904 11135609 187 12751245788074666037 11331351 85 18040995128865388861 11524674 6 17489300906258083831 117089 54 17897734403501496635 11719270 70 17704354368592071750 11991303 11 14418139542627443800 12236239 1 18114460171692213541 12422481 6 17917989529582902446 12592606 108 18407759248517309263 13383668 40 17987242114385500380 13617811 41 16732984215901463180 13782708 43 18200584916725540522 13914758 101 18060420188066088985 14347332 77 17967803913249394596 14347424 109 17917985101687982416 14420673 8 18410854378381985225 15131766 46 16699182079920948408 15183329 4 18113613495391869590 15230672 131 18412822465082842211 15301273 46 18060420201346363052 15352257 5 18408882932368954082 15361156 5 17676492747864505403 15439362 3 18125722284938580901 15510794 2 18131630093705341954 1577012 14 18261111932386603573 16096371 109 15626227918725838854 16994733 274 9943534011132877127 19315958 150 17561077039158640282 20105231 36 17749114378651672163 21130935 74 18338230582583539106 21150785 3 14057002719728827816 21267235 1 17967532372215547693 21585481 151 18413672417999666662 21781055 127 18058471845367840977 21792934 111 15051739655179277336 21792965 39 18272103686375325215 21814621 53 18131062787826752523 23522609 53 18042428888139333396 23569917 315 18339364180053886815 23569943 247 17896587402213977266 2748736 6 11600005470662944890 3418910 222 10881403106216451951 397830 11 17559663134817040952 4073 2 18261111932238761419 439807 62 18337393739363038702 5028188 123 18334861636296452276 5372103 7 13840851976189701334 5381727 24 17989485222324724197 6201320 215 15194736589175880043 6371009 1 12319452224968728419 9831232 110 18410854327138082358 > 605.41 27.53 2.73 1.34 18.29 1.77 -0.01 10.43 0.78 -2.72 0.07 3.23 0.24 0.57 > 1321.155 > 327 > 2 5 10 $$$$