65997 -OEChem-03282420563D 42 45 0 0 0 0 0 0 0999 V2000 1.0734 -1.7295 0.1298 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 -0.2938 -0.5886 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8734 -2.2789 0.0782 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2562 -1.9446 0.7821 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8454 -1.7493 1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 -2.5299 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2576 -1.3744 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3058 -1.3988 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -2.1710 -1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0287 -0.1593 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1497 0.5640 -1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 -1.2013 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6957 1.7221 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9570 0.7565 -0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7056 -1.3540 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2850 0.5896 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6548 -0.4462 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 2.4266 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0332 2.0703 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3607 3.5000 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 3.1436 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 3.8584 0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 -2.7427 1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4368 -1.0241 2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 -2.3695 -1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 -3.5941 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3933 -0.3527 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8843 -1.5040 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5471 -2.8491 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 -1.1547 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8424 -2.0132 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 0.9396 -2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9477 -0.0331 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6796 1.5589 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 -2.1555 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0435 1.2788 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6950 -0.5504 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1945 2.2051 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 1.5214 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2905 4.0590 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 3.4228 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 4.6945 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 7 2 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 65997 > 0.6 > 1 9 12 15 17 7 14 13 16 10 4 2 8 3 11 5 6 > 32 1 -0.82 10 -0.15 11 0.4 12 0.23 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.05 20 -0.15 21 -0.15 22 -0.15 3 -0.9 31 0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 0.37 6 0.37 7 0.27 8 0.27 9 0.27 > 4.2 > 7 1 3 cation 1 3 donor 4 1 2 4 7 cation 5 2 4 7 10 12 rings 6 1 3 5 6 8 9 rings 6 10 12 14 15 16 17 rings 6 13 18 19 20 21 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000101CD00000001 > 57.6809 > 35.63 > 10006869 2 17185592413365630465 1100329 8 18050856507010472441 11112241 14 17199651198640827008 11578080 2 17023721477540994847 12156800 1 16054662438209700840 12422481 6 18046875373560133704 12788726 201 18048602521263622730 13140716 1 18049154763958566216 13294875 104 18056755653212916816 133893 2 17901629925631377382 14223421 5 18190467262572418907 14790565 3 17330563038183085596 14866123 147 16535668839060449491 14955137 171 18341620308297294134 15230672 131 17903359557341325484 17357779 13 18126833907182044078 1813 80 17988092066727915527 18785283 64 18263086663886215473 20028762 73 16899632000165269391 20510252 161 17901662674604171175 20600515 1 17898558783696892438 20691752 17 16588019147759286823 20905425 154 18335710493332146846 21029758 11 18265892467405009343 21033648 29 17487598759495653891 21041028 32 18340773633057298697 21524375 3 17763188333407984679 21731228 192 17690000454354644913 22182313 1 17749942375986004767 23175994 123 18339364046344598911 23419403 2 17970040349358030780 23557571 272 18050844425720896142 23558518 356 16537904150667842903 23559900 14 18411416211433328739 2748010 2 18040996280606843023 3298306 158 18265901452524351364 3411729 13 18261954170998877752 352729 6 17034451882500306751 3610482 184 16894327479832513630 5104073 3 18263098742326055627 532947 4 18270403926949236044 5895379 119 17272596944449225401 5939293 188 18410287021618090346 59755656 215 17973723872599779903 6443956 14 18410857637967010644 69474 34 18336531759993849522 7364860 26 18339365265809232447 81228 2 17834397821691871690 > 432.83 6.64 4.49 1.22 5.83 3.35 0.01 -2.35 -0.45 -5.34 -0.85 -0.38 -0.18 0.71 > 946.907 > 230 > 2 5 10 $$$$