54708975 -OEChem-03292421063D 43 46 0 0 0 0 0 0 0999 V2000 2.2393 -2.3787 0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 1.9652 0.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 0.1663 -0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2554 -1.2343 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6627 -1.7941 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7188 -3.2522 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1872 -2.0663 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7626 -4.0826 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3346 -3.5760 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 -1.5076 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 -0.1817 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 0.7525 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1919 1.0870 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7391 0.3676 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 1.0596 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3585 2.0051 -1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3857 0.6200 -1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3870 0.6348 1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1717 1.9504 1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4316 2.8959 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3382 2.8686 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6804 1.1395 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6814 1.1543 1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3282 1.4067 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1804 -1.7151 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2312 -1.2098 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7410 -3.6327 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4548 -3.3275 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8217 -5.1377 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0468 -4.0260 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2706 -4.0099 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 -3.9688 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9725 0.3672 1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6668 2.0326 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9519 -3.2722 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8935 0.4175 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 0.4439 2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8747 1.9326 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5626 3.6095 -1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1734 3.5626 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1838 1.3362 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1859 1.3625 2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3360 1.8113 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 35 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 34 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 54708975 > 0.6 > 1 3 2 > 33 1 -0.53 10 0.08 11 -0.01 12 0.62 13 0.12 14 0.03 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.29 33 0.15 34 0.15 35 0.45 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.03 40 0.15 41 0.15 42 0.15 43 0.15 5 0.14 7 -0.14 9 0.14 > 2.8 > 6 1 1 donor 1 2 acceptor 6 13 15 16 19 20 21 rings 6 14 17 18 22 23 24 rings 6 3 4 7 10 11 12 rings 6 4 5 6 7 8 9 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0342CAEF00000001 > 86.6525 > 30.467 > 10165383 225 18340218405159930033 10411042 1 17689999359159726322 10493431 412 18411987940273483921 1100329 8 18195243317719259458 11115154 58 17556838524902912391 11833330 49 18048309239094533787 12107183 9 18191009133337944586 12173636 292 18410570661084193325 12236239 1 17605260991019161834 12390115 104 18342752809494816457 12403814 3 17675923196668202341 12553582 1 18048316931413265635 12788726 201 18047195434195612754 13004483 165 17907293608873725923 13052359 8 18409726287635607265 13140716 1 18265894661801462555 13149001 5 17912390657065175974 138480 1 17185594620477426591 13965767 371 18042674036413886028 14178342 30 18337943597533026594 14508225 48 17980754162816558847 14790565 3 18196381320458904753 15230672 131 18335990749720495406 15842332 3 17822564023593732920 15961568 22 17546438346877996624 16087824 20 18411136983837707543 16752209 62 18337948021338928178 16945 1 18266178520442739690 16988056 13 16604890813958482276 17138139 8 17769895174782171277 19591789 44 18266747887483483135 19784866 34 18269552750009131537 204376 136 18338516335574717841 20739085 24 17904222346274553088 21033648 29 18340197497375658592 21065201 7 18341896350825683826 21120745 212 17831599921329757693 21236236 1 18341049722044455596 21796203 349 17331149112387849603 22149856 69 18047213881988258057 22182313 1 18268449995543760599 22224240 67 18343032069265512841 2255824 54 17765150575538787207 22907989 373 18191297389165896637 23227448 37 18410577331042453020 2334 1 18410854347837653367 23557571 272 18129674113711028500 23558518 356 18045785851551468640 23559900 14 17614278862713966289 23929065 36 18055608836893879658 25147074 1 18337094701199509154 2748010 2 18337965475822417887 283562 15 18194675088865825003 3091708 16 9412799744337248579 350125 39 18339364179504662777 3729539 64 17763772913302714294 394222 165 17970347014244268048 458136 41 18195255412241065657 469060 322 18191321566038154027 495365 180 18049429354029030045 5048184 11 18410013208499207744 5252454 2 18411423877717778704 59755656 520 18270974457335376760 633830 44 17772477776866356981 7399639 24 18117565024920047805 7808743 9 18336270136757394548 81228 2 18193839464523869819 9862522 239 18041552559927797797 9925002 15 17971768910655134421 > 477.19 9.14 4.53 1.07 8.22 4.12 -0.03 -8.08 -0.46 -5.82 0.38 0.35 -0.52 -0.13 > 1054.691 > 253.7 > 2 5 10 $$$$