285269 -OEChem-12282222063D 40 44 0 0 0 0 0 0 0999 V2000 -2.1997 -0.0001 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4111 1.1151 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4111 -1.1152 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 0.6813 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 -0.6814 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5957 -0.0001 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1903 1.5373 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 -1.5372 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0142 2.3618 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0142 -2.3620 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2104 1.2658 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2104 -1.2661 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4188 2.4321 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4187 -2.4323 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 1.9511 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7531 -1.9512 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 1.9396 -1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7664 -1.9393 1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 2.7642 1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8866 -2.7642 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8997 2.7526 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9001 -2.7521 1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 3.1647 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4601 -3.1645 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 3.2735 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 -3.2737 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2936 1.3538 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2935 -1.3541 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9042 3.4049 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9041 -3.4051 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3174 1.6473 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3178 -1.6475 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 1.6267 -2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3418 -1.6263 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 3.0850 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3228 -3.0851 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3465 3.0645 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 -3.0638 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 3.7975 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3428 -3.7972 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 2 0 0 0 0 2 4 1 0 0 0 0 2 9 2 0 0 0 0 3 5 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 15 2 0 0 0 0 7 17 1 0 0 0 0 8 16 2 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 20 1 0 0 0 0 16 32 1 0 0 0 0 17 21 2 0 0 0 0 17 33 1 0 0 0 0 18 22 2 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 24 2 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 285269 > 0.6 > 1 > 38 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 0.03 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.03 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 -0.06 40 0.15 5 -0.06 7 0.03 8 0.03 9 -0.15 > 2 > 5 5 1 2 3 4 5 rings 6 1 2 6 9 11 13 rings 6 1 3 6 10 12 14 rings 6 7 15 17 19 21 23 rings 6 8 16 18 20 22 24 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00045A5500000001 > 92.6003 > 25.596 > 10006869 2 18201454549726367409 10162869 55 17550110261118980441 10616163 171 18265613367344779161 10930396 42 17470121953515955754 1100329 8 18124037832328684841 11578080 2 17386830747581174462 11582403 64 16053747842098728888 11680986 33 18410570665453045769 11963148 33 17831292071060077115 12236239 1 17389087138715593248 12422481 6 18122592060843298336 12553582 1 18048031870323245203 12788726 201 17541388938485095258 12839892 36 18194666288682992512 13140716 1 18338520747027987297 13149001 5 18119230775770571325 133893 2 18335155180052266600 14022347 108 17835812901747338602 140371 6 17913779310043093825 14223421 5 18411419548590807955 14466204 15 17545320779197074505 14790565 3 17475528174606498360 14955137 171 17764054383883574321 15475509 8 17339020546100299269 1601671 61 17544758928607360233 17492 89 18410008845266693931 17804303 29 18266741269012304291 17980427 23 18057298640073430598 19591789 44 17546447138253369691 20028762 73 17046278246601699207 20510252 161 17259055200211272266 20567600 347 18119811562950149074 20600515 1 17981884138578676266 20642791 178 18333737922928961004 20642791 239 17973757729963838972 20691752 17 17458062655636413777 20905425 154 18341620355430671151 21033648 29 17056653929910705795 21421861 104 18335423499496690187 22182313 1 18187076253080459461 22956985 138 18188193395407275602 23184049 29 18410290290083129179 2334 1 18410292549536340883 23366157 5 18187366532175520134 23419403 2 17897982699812484718 23557571 272 17767122004462243758 23558518 356 18408039598597645467 23559900 14 18342452595586290635 25147074 1 18343865515994965249 2748010 2 18408040693909348845 283562 15 17980204406960660937 3178227 256 17905906777541878321 3298306 158 18270686488742641652 335352 9 18194402178733728733 350125 39 18265903462811943913 352729 6 17611477723355140965 43471831 8 18193272112096724416 469060 322 17903657498730999633 5104073 3 18411149022276922555 59755656 215 18337390555683996333 6138700 20 18410019853910536118 7364860 26 18342175570369466626 81228 2 17407411234510294698 9709674 26 18411696582677167387 9981440 41 18118964938759242496 > 493.91 7.34 4.78 1.1 4.31 0 0 0 0 -4.57 0 -1.13 0 0.04 > 1138.176 > 239.3 > 2 5 10 $$$$