10095180 -OEChem-04242419173D 52 55 0 1 0 0 0 0 0999 V2000 3.3139 -0.7231 -0.3816 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 0.2849 1.5824 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9413 -1.6215 1.3218 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6477 -1.6857 -1.5532 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2328 0.4773 2.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7469 -1.0244 -3.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0546 -0.1646 0.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 3.8741 -0.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5219 2.0382 -1.0785 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1827 3.5416 -1.1401 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5649 -3.2091 0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0113 -0.8116 0.6009 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5623 -1.5926 -0.6343 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8245 -0.4735 1.5034 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3805 -0.8987 -1.3156 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6714 0.1312 0.7025 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8398 -1.7197 -2.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 0.8092 1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 0.0700 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4429 2.0843 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 0.6087 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 1.8820 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2819 2.6255 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 2.4274 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2223 0.3389 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3366 1.5541 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3600 -0.5907 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6205 -1.5060 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1775 -0.5557 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6976 -2.3854 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2547 -1.4351 1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5148 -2.3500 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5509 0.0998 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2924 -2.6145 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4925 -1.3672 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6713 0.0878 -1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9688 1.1157 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4762 -2.6976 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5967 -1.8697 -3.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6749 -1.8298 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8894 -0.7838 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5334 1.2786 2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 -0.8903 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 -0.9233 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 2.6746 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5026 4.1436 -0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9922 -1.5457 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9870 0.1515 2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2225 1.3753 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8949 -3.0960 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8836 -1.3977 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0204 -3.0460 1.2835 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 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 13 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 42 1 0 0 0 0 6 17 1 0 0 0 0 6 43 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 23 1 0 0 0 0 8 46 1 0 0 0 0 9 26 1 0 0 0 0 9 49 1 0 0 0 0 10 24 2 0 0 0 0 11 32 1 0 0 0 0 11 52 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 17 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 32 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 M END > 10095180 > 0.8 > 1 80 92 49 38 70 88 65 27 23 16 59 35 74 51 50 11 66 76 69 48 90 4 28 82 61 77 63 87 52 81 36 64 34 37 31 78 5 30 3 2 20 54 47 40 73 85 41 43 68 29 22 12 83 42 45 53 57 44 84 25 75 46 32 39 72 19 91 86 55 13 89 17 24 7 26 6 79 67 33 60 18 71 14 56 62 15 8 58 9 21 10 > 45 1 -0.56 10 -0.57 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.09 23 0.08 24 0.47 25 0.05 26 0.09 27 0.03 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 0.08 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.15 45 0.15 46 0.45 47 0.15 48 0.15 49 0.45 5 -0.68 50 0.15 51 0.15 52 0.45 6 -0.68 7 -0.16 8 -0.53 9 -0.53 > 5.2 > 19 1 1 acceptor 1 10 acceptor 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 6 donor 1 7 acceptor 1 8 donor 1 9 donor 6 1 12 13 14 15 16 rings 6 18 19 20 21 22 23 rings 6 27 28 29 30 31 32 rings 6 7 21 22 24 25 26 rings > 32 > 5 > 0 > 0 > 0 > 0 > 1 > 48 > 009A0A4C00000001 > 105.5611 > 96.521 > 10 15 12967132757041302627 10411042 1 18261668264264848625 10669705 251 18129668637597084647 10981352 41 18130223873836032927 12128747 34 16629977512118093203 12166972 35 17240484706473845796 12236239 1 17095528340705843552 12422481 6 17775287200836924831 12623949 98 18201725114520547901 13009979 54 18342464776910465609 13402501 40 18060702771323917798 13540713 4 18191283027318452317 13673619 4 18343021103306384849 13690498 29 18186801375052254717 13757389 114 17971192526456085157 13782708 43 18201152162100159450 14117953 113 18410001162287256191 14347332 77 18334012787529055445 14556957 393 16732987496723429095 14765038 42 15482659200782188630 14767858 380 17385444319153013554 15082195 135 14057537091175576951 15183329 4 15357693072307607210 15510800 12 18343579638360558055 1813 80 18410580604118372365 19246450 95 14116405922583777650 19301679 30 18272378607194103209 21585482 310 18337679727775695623 21623969 137 17418089910651561414 2260408 40 17489880335789873312 2303208 19 18273491256615173882 23522609 53 18119280382960234225 25222932 49 18339630196978665946 255183 451 18263363741212041245 2838139 119 13768206056375954086 3178227 256 16917065556604415162 3388396 114 16734135450997492332 58902169 19 16226045539965125887 59682541 52 14562521878128227882 6009941 240 17559964216562454009 6700243 42 18123775087609368524 7970288 3 18334851762336067491 86090 222 17775018872861174046 > 593.98 18.47 3.46 1.9 1.44 2.12 0.56 -19.81 -2.73 3.66 1.36 -2.76 -0.66 2.43 > 1304.172 > 317.2 > 2 5 10 $$$$