9720867 -OEChem-05062408393D 47 50 0 0 0 0 0 0 0999 V2000 -6.0865 2.6844 1.7099 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0597 1.4920 0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7097 -0.3404 -2.5196 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9275 -1.7955 -0.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 0.8200 0.1642 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 0.7200 -0.1706 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0307 -0.7047 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 -1.8769 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0779 0.1138 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1143 -0.5769 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7605 2.1830 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2379 0.0948 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 2.1668 0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6430 0.1406 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 -0.4070 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7998 -3.0708 0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8547 -2.8193 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3217 1.4656 -1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 -0.1333 -1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0932 -4.0609 1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 -3.9423 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 0.6213 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0613 0.8835 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5257 1.0206 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9932 1.5878 1.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4575 1.7251 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1914 2.0086 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0986 2.6755 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7341 2.7663 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2425 0.5480 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 -0.9535 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5449 3.1919 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2202 1.6853 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6976 -0.3988 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3515 -0.3316 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9942 -1.1782 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 -3.1813 1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8659 -2.6779 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6268 2.1558 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1051 1.4388 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5719 1.8882 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 -4.9779 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1522 -4.7638 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 0.5737 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7601 0.8153 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7869 1.8089 2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3905 2.0530 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 19 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 15 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 M END > 9720867 > 0.8 > 1 25 15 9 17 28 24 26 31 3 18 32 4 23 6 10 2 13 16 21 30 29 11 5 33 22 14 20 12 27 19 7 8 > 36 1 -0.19 10 -0.24 11 0.27 12 0.27 13 0.28 14 0.28 15 0.48 16 -0.11 17 -0.18 18 0.18 19 0.57 2 -0.56 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 3 -0.57 36 0.06 37 0.15 38 0.15 4 0.33 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.49 6 -0.5 7 -0.09 8 -0.2 9 -0.18 > 5.2 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 acceptor 5 4 7 8 9 10 rings 6 2 5 11 12 13 14 rings 6 22 23 24 25 26 27 rings 6 4 8 16 17 20 21 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0094542300000001 > 70.7783 > 40.698 > 10411042 1 17469322994545992778 10493431 412 18335138695904377023 10835480 77 18269548507531034800 10906281 52 18341059592401938052 1100329 8 18336267950233977492 11036077 3 18335704918554371062 11823591 26 18410567358233243377 1200032 147 16987175833543883513 12107183 9 18261941974293902178 12390115 104 18408889559155364638 12422481 6 17240485788515720478 12977781 61 17630913614438334438 13140716 1 18187920634317853922 13540713 5 17534073144542821204 13631057 29 18340479080606941495 13726171 33 17899161544367384420 13782708 43 10809609421403417148 14790565 3 18264203617523789196 15183329 4 17060624378363088196 15324884 4 16880475862315336967 15361156 5 18272378607352827188 15927050 60 18409163303313008842 16992727 255 12534809084188645411 17913733 40 18261115123578485259 18222031 100 9655569695678719268 20505436 4 18130785604356008207 20739085 24 17970638380493698620 21236236 1 18337105786504734502 21424621 283 18341895177851570152 21756936 100 18272369784756368027 22224240 67 18335141981950010273 23559900 14 10302940168918117175 23845131 108 18261394421482147939 244849 19 17986420886642942350 2838139 119 17561081397401179880 350125 39 18117280470066189935 38570 142 18272097045463510591 4073 2 18339078311414243952 4408954 64 15434869047639311458 4516262 110 18340763737579515949 484985 159 15430870085115106579 5104073 3 18188759674307582040 5385378 56 18262806146460183378 563151 74 18192452791978705041 57527295 17 17917699232611632694 59755656 520 18408602556835124078 633830 44 18343016653588566286 7226269 152 18273497870886564704 7288768 16 18334862705764583491 > 521.69 14.5 4.03 1.43 17.66 4.96 0.22 -16.84 -3.09 -1.91 -2.02 -1.72 -0.42 -0.63 > 1143.793 > 285.1 > 2 5 10 $$$$