3650516 -OEChem-05181307133D 47 50 0 1 0 0 0 0 0999 V2000 1.2971 2.8155 -0.6295 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7364 2.5755 -1.5757 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8581 1.6121 -2.1778 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3407 -1.8556 0.5603 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -0.7200 -1.3249 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8509 -2.7057 -1.1547 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6863 1.9492 -1.2989 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1138 0.6174 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3163 -0.4936 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3391 1.9248 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8556 -0.5977 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1927 0.4716 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8993 1.8056 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 0.4897 -0.6296 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4883 0.7606 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 0.2823 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2735 0.9134 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 -2.4843 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7738 -1.9715 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4255 1.6101 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 0.5891 1.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 -3.7658 0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3449 1.9842 1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9561 0.9632 2.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2158 -4.5008 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0517 -3.9302 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1101 1.6607 2.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 -0.3483 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8226 -1.4503 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8161 2.7141 -0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 2.2574 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 1.2400 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3847 1.0020 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0648 -0.1682 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0773 1.5591 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9273 1.0711 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9057 -0.6545 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4115 0.1703 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9437 -2.4446 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 -0.5636 -2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 0.0433 2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 -4.2072 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 2.5279 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7746 0.7102 3.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 -5.4867 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9335 -4.4509 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8259 1.9513 3.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 4 39 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 5 40 1 0 0 0 0 6 19 1 0 0 0 0 6 26 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 22 42 1 0 0 0 0 23 27 1 0 0 0 0 23 43 1 0 0 0 0 24 27 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M CHG 2 2 -1 7 1 M END > 3650516 > 0.8 > 1 6 5 7 10 8 3 2 9 4 > 33 1 -0.57 10 0.06 11 -0.04 12 -0.12 13 0.49 14 0.65 17 -0.14 18 0.1 19 0.41 2 -0.52 20 0.13 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 3 -0.52 39 0.4 4 -0.6 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.87 6 -0.62 7 0.91 9 0.14 > 3.2 > 14 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 1 6 acceptor 3 8 15 16 hydrophobe 6 17 20 21 23 24 27 rings 6 6 18 19 22 25 26 rings 6 8 9 10 11 12 13 rings 7 4 5 11 12 14 18 19 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 16 > 0037B3D400000001 > 115.704 > 71.142 > 1100329 8 18196374934205740081 11578080 2 15969000406085541849 11582403 64 16519302831987101813 11640471 11 17415841284597402473 11725454 13 17025414622832680677 121448 382 18201994421960384385 12156800 1 17908099443728478115 12160290 23 18268166415985537246 12422481 6 17906496325763345867 12592029 89 18264759957490919413 12788726 201 17982461695816266978 13004483 165 17908426105734505434 13140716 1 17906735052687887346 133893 2 17694501447110712535 13583140 156 17748826302373745024 13681431 1 17256536218571091926 14178342 30 18340481283687326298 14787075 74 17918269879304190833 14790565 3 17979646637186152300 14856354 85 16371590123960346232 14866123 147 18411139151820427906 15309172 13 18339086981909145032 17138139 8 17771305852337449343 17980427 23 17023480680732352973 18915476 22 18047196241807830473 19591789 44 18265617580787233662 20600515 1 17617949466018986654 20739085 24 17905351549512146528 21033648 29 18341325596653858112 21120745 212 17689746441393654156 21756936 100 17703799080723214880 23419403 2 14469718728593310085 23558518 356 18047762778111594176 23559900 14 13397517733197083548 244849 19 17539145952245085529 283562 15 18196084680448420786 3027735 51 18341046423399653606 35225 105 17979675446998339379 3729539 64 17619668720517358998 394222 165 16769035926048381089 4340502 62 18057909990815359249 460360 51 18260829276694994746 469060 322 18042125512960005227 5104073 3 18270389612556566120 5845 1 8954546413420416887 59755656 520 18200887188107867784 633830 44 17844821277996912760 7164475 11 18054801847162430180 81228 2 18050013482244271722 9981440 41 18119235182259921377 > 518.12 6.94 4.72 1.85 8.89 5.89 -0.36 -4.23 -0.45 -4.96 0.28 -1.71 -1.16 -0.52 > 1140.331 > 275.3 > 2 5 10 $$$$