177015 -OEChem-05062403433D 53 58 0 1 0 0 0 0 0999 V2000 -1.0513 -3.2232 0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 3.3449 -0.4515 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2256 2.2456 -1.8744 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6825 2.0057 0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6344 0.7470 -2.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5898 -4.7836 -0.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1175 1.1288 2.3470 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.7394 -0.9741 1.2662 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4816 -0.0851 1.7658 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1075 -2.1997 0.5417 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7143 -0.1400 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5852 0.1059 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 -1.7779 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5493 -1.4793 2.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6164 -0.6863 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 1.2732 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 2.0088 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 -0.7538 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6477 1.0042 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6217 1.8302 3.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5484 1.9864 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 -0.4885 -1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6164 1.1619 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4638 1.3643 -1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5669 -0.0054 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5927 0.4445 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5409 -4.3375 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6866 3.5003 -1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 1.7419 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5857 -4.9594 -1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9653 -0.6531 2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6243 -2.6413 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0982 -1.4461 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -2.6267 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 -2.0531 3.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9899 -0.6546 3.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3782 -2.1304 2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 2.5098 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 2.7872 1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 -1.8326 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7422 1.5700 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 2.5612 2.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 1.1371 4.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0772 2.3828 4.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 -1.0747 -2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3013 -0.4968 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2982 4.0530 -2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 4.0837 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3439 1.3967 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3633 2.6752 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8808 -4.2542 -2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 -5.2505 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 -5.8544 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 27 1 0 0 0 0 2 21 1 0 0 0 0 2 28 1 0 0 0 0 3 24 1 0 0 0 0 3 28 1 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 26 1 0 0 0 0 5 29 1 0 0 0 0 6 27 2 0 0 0 0 7 9 1 0 0 0 0 7 17 1 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 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 19 2 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 22 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 25 2 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 26 2 0 0 0 0 24 25 1 0 0 0 0 25 46 1 0 0 0 0 27 30 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 177015 > 0.8 > 2 1 > 33 1 -0.43 10 0.28 11 -0.14 12 -0.14 13 0.14 15 -0.14 16 -0.14 17 0.41 18 -0.15 19 -0.15 2 -0.36 20 0.27 21 0.08 22 -0.15 23 0.08 24 0.08 25 -0.15 26 0.08 27 0.66 28 0.56 29 0.56 3 -0.36 30 0.06 4 -0.36 40 0.15 41 0.15 45 0.15 46 0.15 5 -0.36 6 -0.57 7 -0.81 8 0.14 9 0.41 > 4 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 5 2 3 21 24 28 rings 5 4 5 23 26 29 rings 6 11 16 18 21 24 25 rings 6 12 15 19 22 23 26 rings 6 7 8 9 11 16 17 rings 6 8 9 10 12 13 15 rings > 30 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0002B37700000002 > 103.6938 > 61.36 > 10165383 225 18340783597502420201 11045515 52 17689724481457906710 11477941 20 17540845079787815140 11578080 2 15584352858614287503 11582403 64 17603580799037961360 11640471 11 17240472607087125816 12156800 1 16163777116881928597 12788726 201 17970900296231983010 13009979 54 16691598335737549459 13149001 5 17844800576154157152 13583140 156 18041849544680040056 13965767 371 16372684025891575965 14468879 13 18041574558591902048 14675019 173 17613450256365534187 14713325 29 18041858292937285889 15082195 135 17758649189550347117 15163728 17 18187936014589992052 15463212 79 18188488094355531858 15475509 35 12316595776124157973 16988056 13 17036675665915578772 17349148 13 17845663547607602222 17357779 13 17483107533104891799 17980427 23 17610869362723283091 1813 80 14405186200578707264 20600515 1 17622483779110367383 20775438 99 17338119311648488255 21304303 282 18122030287057222998 22907989 373 18192737706659976516 23559900 14 17691381050807879405 238 59 17974862665549603893 26353 1 17472982177837524711 266924 78 17835549044979067001 3380486 145 17689452889153510769 376196 1 17896036542361339085 394222 165 17969491624262596771 4409770 3 18339364179272404666 46194498 28 17684639931996167117 469060 322 17754486721124158883 531348 171 18261126196827107350 57359948 33 17467026854460141957 57527358 35 17095517375068735835 58260988 114 12534812442784199988 6669772 16 17555970884851060322 9981440 41 18335698317131543706 > 577.19 7.3 5.16 2.33 7.11 7.03 -1.59 -7.28 5.86 -4.4 1.66 0.05 -1.14 1.07 > 1300.727 > 300.9 > 2 5 10 $$$$