4840 -OEChem-05191318153D 40 42 0 0 0 0 0 0 0999 V2000 -3.5471 1.9891 0.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0076 -1.7501 0.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5676 -0.5198 -0.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5328 -0.0686 0.4623 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6537 -1.3811 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6591 0.1267 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2256 -1.9192 -1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8909 0.4829 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4628 -1.5203 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4532 0.7815 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0979 0.1961 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0871 0.9708 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4269 -0.6855 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7074 0.8138 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3176 0.0172 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1039 -0.3093 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2760 0.4870 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3047 1.2569 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6001 1.5371 -1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9346 1.1347 -1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3637 -1.6397 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2291 -1.8800 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1450 -1.6108 -1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1988 0.6291 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6905 0.4884 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2398 -3.0105 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7006 -1.5237 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8693 1.5705 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3941 0.0671 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9030 -2.0049 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4371 -1.8779 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 -0.8224 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 1.9986 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 -0.8828 1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 -0.5544 0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2756 2.4144 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 2.2894 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6396 1.6851 -1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6238 -2.5611 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0322 -1.5315 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 1 0 0 0 0 2 21 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 4840 > 0.8 > 1 8 9 3 5 2 4 6 7 11 10 > 25 1 -0.57 10 0.62 11 -0.14 12 -0.15 13 0.08 14 0.03 15 0.08 16 -0.15 17 -0.15 18 -0.18 19 -0.15 2 -0.36 20 -0.15 21 0.56 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.66 8 0.3 9 0.3 > 5.8 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 2 3 13 15 21 rings 6 13 14 15 16 19 20 rings 6 4 5 6 7 8 9 rings > 21 > 0 > 0 > 0 > 2 > 0 > 1 > 1 > 000012E800000001 > 46.0369 > 30.603 > 10 15 15985096427624578226 10299344 5 18410295813500521735 10595046 47 18409735087997781572 106641 1 17560794451627066488 10670039 82 14346065383032646790 10912923 1 18341906189868252720 11315181 36 17846501452687766961 11524674 6 16271926030600427775 11646440 116 14764627512739538242 11719270 70 18060138721500159887 12107183 9 17687467862485259088 12166972 35 18410013251412574601 12236239 1 18411702092676992557 12555020 224 18040435507933010443 12596602 18 17775284958963859498 13288520 33 18202565099351105953 13533116 47 18407760339829470696 13668630 136 18411702084129386222 13862211 1 18343302569592810185 1420 363 16056885740719957093 14251752 14 18333725798099102109 14251764 18 18411702097731355316 15183329 4 17967245399727898203 15188451 53 17989201547095695155 15250474 111 18411698794300793595 15348495 7 15051724339500011599 15716309 27 16630806621194788605 17834072 33 18408608071320041464 17844677 252 17418097628333460905 17857418 61 18411982463978853563 18222031 100 18334008410730806984 19489759 90 17775289352931817113 20028762 73 18411698747652525082 21623969 137 14908185252324539292 220451 1 18411147943359487161 22061861 79 17385722499768397399 221357 26 17530682096053686260 2215653 11 17385726889493882496 22956985 138 17628371372173131214 2303208 19 15554461681572349772 23035841 295 18273217508790959155 23081809 10 18411145739920211361 23198884 109 17385719210825476311 23402539 116 18413671323020077685 23522609 53 18124628402927454993 23559900 14 18268986660904050681 249999 5 17415547972643754696 29717793 49 18333734615408393932 3004659 81 18259701207565183168 3014965 18 17603580799085174538 397830 11 16271346625804621970 4015057 19 17895767303878622441 4073 2 17459199623721503568 4340502 62 14476961177621177124 439807 62 18337111293518191995 465052 167 18341619213602373094 504579 68 18188221965412885124 5104073 3 17632020870387289265 5283156 175 18412263939583155723 531348 171 18188203209586101957 542803 24 8574712381894918424 559249 180 18343581842206145143 59682541 52 17313099731395445810 59755656 215 16660359260002455859 59755656 520 17022911142689398841 7495541 125 17703508878104134712 > 409.58 20.99 1.82 1.04 5.52 0.36 -0.14 8.39 -3.49 0.01 -0.03 0.28 0 -2.47 > 872.142 > 226.5 > 2 5 10 $$$$