439341 -OEChem-05042404263D 45 46 0 1 0 0 0 0 0999 V2000 -0.0215 0.2003 -0.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 -0.8689 -1.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 -0.3466 1.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9031 0.1736 -2.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1687 2.7053 -0.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7921 2.4122 0.5522 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1605 -0.1781 1.7383 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 2.3356 0.4658 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1062 1.3608 1.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4521 -2.9271 0.8863 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4028 -3.4552 -0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 -0.4034 -0.7051 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9686 0.7193 -1.3258 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0967 0.3155 -1.0317 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8743 -1.2067 0.3736 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9745 1.5397 -0.7664 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8216 1.3644 0.4925 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5619 0.0258 0.4606 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7404 1.5067 -0.2645 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6068 -1.1288 0.1291 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4704 0.5700 0.7000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8180 -2.2657 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3485 -2.4488 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 -1.1149 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 1.4114 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 0.4552 -2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 -1.7275 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6446 1.7028 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 1.4564 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3689 0.0693 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8772 -1.2696 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 2.1766 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 0.0229 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6062 -1.8397 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 -3.0037 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0610 -2.3908 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 -2.7449 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 0.9142 -2.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5326 2.5458 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2286 2.3609 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8635 0.4843 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 2.7971 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8514 0.8400 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7599 -3.3517 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 -3.1755 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 16 1 0 0 0 0 5 39 1 0 0 0 0 6 17 1 0 0 0 0 6 40 1 0 0 0 0 7 18 1 0 0 0 0 7 41 1 0 0 0 0 8 19 1 0 0 0 0 8 42 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 23 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 22 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 23 1 0 0 0 0 20 31 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 439341 > 0.8 > 1 32 26 40 49 14 50 42 52 33 38 34 39 44 23 6 36 37 48 27 25 3 41 28 7 46 51 8 17 4 53 11 9 29 43 13 19 5 22 45 24 18 16 2 30 35 12 15 21 47 20 10 31 > 31 1 -0.56 10 -0.68 11 -0.68 12 0.28 13 0.28 14 0.56 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.28 3 -0.56 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.4 45 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 6.4 > 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 14 16 17 18 20 rings 6 3 12 13 15 19 21 rings > 23 > 10 > 0 > 0 > 0 > 0 > 1 > 1 > 0006B42D00000001 > 67.3341 > 106.711 > 10366900 7 18265335186412753843 10616163 171 18339081608936829599 1100329 8 14736762155432700373 11132069 177 18340490057799206957 11552529 35 18130507543424915691 11578080 2 17607221419803854701 12173636 292 18341613690258554143 12251169 10 18411983572265110121 12363563 72 15502642836678947550 12553582 1 18191316068432613247 12633257 1 18129957671683678187 13004483 165 18269259314102538991 13140716 1 18339919299257767755 13224815 77 18338237166826341349 13533116 47 18411132520511969143 13583140 156 18058431235871334440 14081887 123 18269834366840510747 14178342 30 18409444825390811114 14223421 5 18410567422541656260 14289901 80 18409171042774426345 14787075 74 17328585531991129949 16945 1 18409447011513503349 17349148 13 17531802579874678618 17804303 29 18193844738506339038 18981168 100 15697998586666383319 19862831 5 10807932673774030065 20442098 301 18334296456970264775 23557571 272 18202003260844888836 23559900 14 18059593368248685663 23566358 27 18188506734381721438 5104073 3 18339364054860609817 7097593 13 18336541634007657090 > 408.77 7.81 3.16 1.39 0.9 1.47 -0.11 0.6 2.7 0.82 0.14 -0.77 -0.22 -0.28 > 836.586 > 231.3 > 2 5 10 $$$$