779666 -OEChem-05231309393D 39 41 0 0 0 0 0 0 0999 V2000 -0.8882 -1.6638 -0.5246 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9191 -3.0991 -0.3187 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4695 -1.1142 -1.7999 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0651 0.0327 0.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 -0.9343 0.7440 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 1.3770 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4138 -0.4863 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5166 -1.0674 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4035 2.1896 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 0.3440 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4145 1.8941 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5890 -1.7889 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9327 0.1246 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3465 -1.8030 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0261 3.5194 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7640 -0.1556 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7918 3.2239 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -2.2884 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2177 0.5957 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6317 -1.3320 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 4.0363 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -1.4717 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0672 -0.1327 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2395 -1.5251 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2347 1.8129 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 1.3568 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 1.2926 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7754 -2.4538 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 0.7058 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0243 -2.7342 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5801 4.1494 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6106 0.4766 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 3.6276 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0526 -3.3129 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5565 1.5299 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2926 -1.8978 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3666 5.0711 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9860 -1.8614 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0675 0.2344 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 24 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 25 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 11 17 2 0 0 0 0 11 27 1 0 0 0 0 12 18 2 0 0 0 0 12 28 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 14 20 2 0 0 0 0 14 30 1 0 0 0 0 15 21 2 0 0 0 0 15 31 1 0 0 0 0 16 22 2 0 0 0 0 16 32 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 23 2 0 0 0 0 19 35 1 0 0 0 0 20 23 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 779666 > 0.8 > 1 5 13 7 18 6 17 16 9 12 10 8 2 11 4 15 3 14 > 39 1 1.45 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.42 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.14 5 -0.62 6 0.1 7 0.1 8 -0.01 9 -0.15 > 5 > 6 1 2 acceptor 1 3 acceptor 1 5 donor 6 6 9 11 15 17 21 rings 6 7 10 12 16 18 22 rings 6 8 13 14 19 20 23 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000BE59200000001 > 61.9429 > 30.464 > 104564 63 18198054773050692921 10688039 33 18334296422716060589 11045515 52 18186802456767068380 116883 192 18339927017835893836 12035759 4 18264230134926467660 12166972 35 18130784607770510699 12293681 4 18259993673162991611 12422481 6 17842294578917271283 12553582 1 18339633529809529422 12633257 1 18338251452589402595 12788726 201 18263641775824853106 13004483 165 18337381661276309178 13134695 92 18059849606024425665 13140716 1 18196925793942222312 13533116 47 18122062281007361531 138480 1 14735071106481024801 14022347 108 18335707126505489802 14840074 17 18060701714940713588 14866123 147 17399513420755388714 14955137 171 18411426136944364387 15042514 8 18121499055732441096 15081414 286 18411985788536923664 15238133 3 18263377910398814981 1601671 61 18340206396868602964 16087824 20 18265335002384197101 17357779 13 18270104730468061036 1813 80 18342189846803933102 18785283 64 17899419967336471860 20600515 1 18272662245995599780 20642791 178 17829891289267190812 20671657 1 18124596646212587265 20775438 99 17119115291789315767 21029758 27 18409450279983608757 21033648 29 17988909068666188419 21041028 32 18410578392125903285 21285901 2 18130230333150185878 23175994 123 18408042909785295879 23184049 59 18202002135642624079 23402539 116 18272642429106543807 23419403 2 17272538712981699104 23558518 356 17974017141546025506 3052486 1 18051433789264005461 34934 24 18341042017121371354 350125 39 18122344846520546031 469060 322 16950849081452914012 7097593 13 18195523924806108039 7164475 11 18264773169168862254 79837 15 17405423300502975664 81228 2 18336546019628254624 > 455.48 8.96 4.15 1 0.64 4.24 0.15 -6.08 -1.41 -0.67 0.44 0.28 0.05 0.16 > 972.024 > 251.7 > 2 5 10 $$$$