119258 -OEChem-04192415283D 54 57 0 1 0 0 0 0 0999 V2000 -1.8047 2.0123 -1.3047 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7991 0.6849 0.3859 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9321 1.5004 1.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1278 0.3429 -1.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7147 4.0664 1.0875 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 -1.4728 0.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 2.5071 0.0672 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6902 3.1427 0.0159 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7970 -0.4444 0.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5941 -4.1897 -2.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7415 -5.3272 0.0771 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5925 1.6824 0.9181 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1802 0.5092 0.0273 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4926 3.0067 0.1602 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8143 0.7611 -0.6089 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1047 3.1438 -0.4813 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4253 0.2228 -0.1573 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9019 -1.0194 0.5974 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0052 4.3807 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4573 1.3171 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0733 -2.1728 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8621 0.8667 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 -0.5023 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9045 1.7975 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 -2.6597 -0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 -2.7412 1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4629 -0.9414 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2266 1.3521 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5054 -0.0145 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2892 -3.7199 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5443 -3.8011 1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8652 -4.2906 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9561 1.7130 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1825 -0.4161 0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2866 3.0593 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6736 -0.0134 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3412 3.2388 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 0.0430 -1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 -0.7874 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7526 4.3477 -2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 5.3042 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0247 4.4192 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1635 2.2737 1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0315 1.0865 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8133 4.8891 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 -2.2309 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4079 -2.3701 2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 -2.0073 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0429 2.0704 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 -4.2364 2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7409 3.3377 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8059 -1.4170 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2280 -4.9215 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 -5.5924 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 43 1 0 0 0 0 4 13 1 0 0 0 0 4 44 1 0 0 0 0 5 14 1 0 0 0 0 5 45 1 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 7 20 2 0 0 0 0 8 24 1 0 0 0 0 8 51 1 0 0 0 0 9 29 1 0 0 0 0 9 52 1 0 0 0 0 10 30 1 0 0 0 0 10 53 1 0 0 0 0 11 32 1 0 0 0 0 11 54 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 30 1 0 0 0 0 25 46 1 0 0 0 0 26 31 2 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 M END > 119258 > 0.8 > 3 20 26 63 62 28 43 51 44 59 37 30 11 48 64 17 13 2 19 53 24 29 35 38 27 61 12 49 52 47 60 31 1 22 25 32 8 9 54 58 18 34 42 10 23 4 7 40 41 50 55 57 14 33 45 36 39 56 6 46 21 5 16 15 > 43 1 -0.56 10 -0.53 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.34 18 0.42 2 -0.56 20 0.42 21 -0.14 22 0.09 23 0.08 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 0.08 31 -0.15 32 0.08 4 -0.68 43 0.4 44 0.4 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.45 52 0.45 53 0.45 54 0.45 6 -0.36 7 -0.57 8 -0.53 9 -0.53 > 4.8 > 18 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 1 12 13 14 15 16 rings 6 21 25 26 30 31 32 rings 6 22 23 24 27 28 29 rings 6 6 17 18 20 22 23 rings > 32 > 7 > 0 > 0 > 0 > 0 > 1 > 210 > 0001D1DA00000003 > 94.8923 > 91.449 > 10119406 146 18267309729910764630 10411042 1 17977103792665808730 11115154 58 17766819999600316535 11421498 54 17558550201838744321 12156800 1 17976573750893819383 12160290 23 18122032507497168979 12422481 6 18124344793546846235 12788726 201 18265036110755614075 13004483 165 17980193407343979714 13140716 1 18049162460191956952 13690498 29 18195545885854828646 13757389 114 18336284383032021300 138480 1 17112971864356380363 140371 6 17396703559013667776 14363568 33 17403753150914188355 14713325 29 18339923821953834758 14790565 3 18266181626136734856 14856354 85 16443928076188535896 14866123 147 18408601474567149986 15042514 8 18264772228006729731 15664445 248 17333938551516846318 15775530 1 18128001713428413302 15927050 60 18337108948192014762 15968369 153 17985536999410420918 16087824 20 18337953511067054055 17138139 8 17769050766879181023 19591789 44 18264767671088386296 20587220 17 17338191540646515529 21033648 144 18339069502041343916 21033648 29 18339348666188785176 21120745 212 18048896378388688916 21133410 90 17129877268879005171 21307412 95 17914357705759852398 21478907 32 18049723215448751322 21641784 216 17682406089351179772 21703447 108 18050552243785790866 21796203 349 15390103028820593824 23558518 356 18116437140500437474 23559900 14 18342173385149114928 3380486 145 18046361991428285545 3610482 184 17968674804047157646 38695281 34 18268146448639983625 57527306 92 16271655490557900425 59025328 239 17052713615159868414 6669772 16 18127693721487049942 7164475 11 18121500425948165342 79837 15 18410576171379488985 > 593.98 9.78 6.83 1.2 13.38 4.81 0.15 -6.18 -1.09 -8.93 0.87 -1.23 0.6 -0.44 > 1301.331 > 318 > 2 5 10 $$$$