70697563 -OEChem-05092409533D 49 52 0 1 0 0 0 0 0999 V2000 -0.8563 -2.9572 -2.1899 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4861 0.9566 -0.1872 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3786 3.4731 -0.5884 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5084 -2.1131 0.4687 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -0.6957 0.2837 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 1.6557 -0.1322 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0610 2.2092 0.5365 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9236 -3.0381 -0.5939 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8682 -4.0045 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 -4.0709 1.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 -2.6393 1.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2836 -3.7686 -1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 -0.8378 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9064 0.2120 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 1.4785 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 0.0385 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7545 0.5592 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 2.5540 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 1.1307 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 2.3897 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 0.7565 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0469 -0.2537 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7329 1.9587 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9716 -0.3681 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4198 -0.0338 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8004 4.2048 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8720 1.2038 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4711 -2.5128 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8765 -3.5733 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 -4.9878 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4363 -4.7538 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0214 -4.4128 2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0374 -2.6174 2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6382 -2.0532 2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0472 -3.9846 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 -4.7074 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 -3.4411 -2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 -0.9549 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 3.5473 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6813 -1.2183 -0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1229 2.7917 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0647 -0.3207 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6514 -1.0489 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7112 -0.7386 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1140 -0.8057 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4335 5.0315 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 3.5662 1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9362 4.6174 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9335 1.4258 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 37 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 13 2 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 17 2 0 0 0 0 7 23 1 0 0 0 0 7 27 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 25 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 70697563 > 0.8 > 1 6 17 12 18 11 5 4 14 2 8 10 15 9 16 7 13 3 > 30 1 -0.68 11 0.37 12 0.28 13 0.41 15 0.31 16 -0.15 17 0.62 18 -0.15 19 0.08 2 -0.36 20 0.08 22 -0.15 23 0.16 24 0.28 25 -0.15 26 0.28 27 0.16 3 -0.36 37 0.4 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 45 0.15 49 0.15 5 -0.62 6 -0.62 7 -0.62 8 0.37 > 6 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 7 acceptor 3 4 5 13 cation 3 5 6 17 cation 5 4 8 9 10 11 rings 6 14 15 16 18 19 20 rings 6 5 6 13 14 15 17 rings 6 7 21 22 23 25 27 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0436C25B00000001 > 118.741 > 56.006 > 10411042 1 17760366587255905715 10693767 8 18128818551625321678 1100329 8 18410851105690719786 11421498 54 17774736264033423449 12553582 1 17760645867957859187 12592029 89 18336267864107135443 12788726 201 17618489321964652410 13009979 54 17699570230306510129 13140716 1 18335984254590071104 138480 1 18049161072848558635 13955234 65 18336270042119849873 140371 6 17042031370021896076 14790565 3 18339082691358408333 14955137 171 18263636282678063898 15131766 46 15000225590220202956 15420108 30 18199453390258689215 15664445 248 17911814474095852543 15927050 60 18266741466781571766 16728300 4 17317579034883602778 17138139 8 17628048390779670991 1813 80 17763747590138392123 18681886 176 18342170068595839488 19591789 44 18337673121529593868 20028762 73 18342171180860389814 20197701 30 18338515347600241065 20645477 70 18337952265104018855 20739085 24 18053379903386117443 20905425 154 17689718563451986742 21033648 144 18040989700384941517 21054139 6 18341885333992028807 21197605 99 18191598643158679771 21421861 104 18119534228153061785 21524375 3 18409451413870734157 21796203 349 17762374360302949611 23366157 5 18188216381886743269 23558518 356 17975692007003219158 23559900 14 18196649601933735921 23929065 36 17335322214286976344 283562 15 17038098984313819912 3091708 16 8899956695998552713 3178227 256 18336559247731894040 335352 9 18409169931158969420 3411729 13 18336832966055540467 38695281 34 18342176652754265327 394222 165 18410007732663793435 474 4 18408325492826951145 5104073 3 18335986466677973441 59755656 215 18188491272731739749 59755656 520 18193269913385465596 6138700 20 18337397020385580942 633830 44 18341611546585038237 6700243 42 16620127880878226326 7364860 26 18267024955538528171 81228 2 17544182135583414760 8272917 22 18338239263155594461 9841814 1 17899134915005412619 9981440 41 18263362658806501553 9999458 23 18335422361398824404 > 518.12 9.42 5.7 1.1 11.2 3.07 -0.04 -8.18 0.36 -6.05 0.2 -0.11 1.22 -1.06 > 1134.436 > 280.1 > 2 5 10 $$$$