10712 -OEChem-10221910583D 45 46 0 1 0 0 0 0 0999 V2000 -0.1014 0.8340 0.8158 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3535 -0.7755 -0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3893 0.7192 -0.7935 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 -1.9196 1.1511 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 2.6980 0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 1.3725 1.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 -0.7262 -0.8125 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8364 -2.0982 1.4895 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2227 -0.7021 -0.5444 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6752 3.2826 -1.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -2.9979 -1.6567 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2099 0.2345 0.1502 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8308 -0.8272 1.0581 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1125 0.6229 0.0953 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2346 1.3159 -0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2455 1.2874 0.8771 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6067 0.9810 0.2522 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7632 -0.5137 -0.0278 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1623 -1.3259 0.4962 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5451 -1.0560 -0.7793 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0690 -0.1612 0.0983 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6733 2.3233 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6245 -2.5678 -0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9039 -0.2567 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 -0.4438 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 1.0834 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 1.8655 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 0.9702 1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7527 1.5698 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9017 -1.0493 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4568 -0.5950 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 -1.9910 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4248 0.3960 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 1.8420 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8031 2.8504 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6528 -3.0896 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5015 -2.8585 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8293 -2.3165 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0334 2.9988 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4924 1.1528 0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8170 -0.2605 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6800 -2.3938 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9442 -1.4467 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4457 2.8068 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 -2.7099 -1.1431 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 > 10712 > 0.8 > 1 113 54 90 114 37 56 20 78 74 39 95 41 10 36 61 7 27 121 80 18 127 24 107 122 92 12 91 116 94 130 60 110 58 57 132 124 86 97 89 31 69 103 4 102 101 136 67 35 14 133 46 59 106 88 118 26 123 17 93 99 48 19 84 135 30 40 38 115 96 49 72 8 117 131 15 128 120 22 105 71 34 50 129 73 81 33 76 79 2 77 52 6 126 111 23 63 100 112 9 64 11 32 125 62 65 70 42 55 104 21 53 51 66 3 5 45 85 28 75 82 43 47 134 98 108 83 119 16 44 109 13 25 29 87 68 > 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 > 000029D800000001 > 63.8763 > 106.717 > 10366900 7 18409736161739202990 10498660 4 17895184459915975125 1100329 8 13292254385045638555 12236239 1 15985108530610277259 12403259 226 18409448124010207656 12553582 1 17335920988594203294 12596602 18 15985100864236383971 13402501 40 18410292527359884426 14251757 17 18266740177626329137 14386348 63 18409171030121795283 15219456 202 18413108385307713848 15375358 24 18410293644109709250 15635459 17 18341899558559923782 15961568 22 17823137994328761356 17357779 13 18335695070489773661 18186145 218 18265333897928080008 19049666 15 18266178340027252272 19141452 34 18342181124379872163 19433438 38 18338797814867157142 200 152 17704071802471984979 20600515 1 17242163780746171389 20645477 70 17846498102328218564 20693207 138 18268724813373644150 21285901 2 18407757036988823991 221357 26 18340202999301643125 221490 88 18341620270006358006 22182313 1 18343014489668840608 22802520 49 18409732841961481249 23402539 116 18115575084455177251 23526113 38 18268712714424585530 23557571 272 18260269616285193173 23559900 14 18335421274745815428 238 59 18125974174935709183 2748010 2 18343586252974060256 33824 294 18273215317930850882 5104073 3 18341613694200204784 58051976 378 18333444352580435853 59755656 215 18335696109766227605 621550 34 18341047505646359885 6913067 236 18269257114334783083 7399639 24 18341038718154068728 81228 2 18113909247278085889 9709674 26 18410294674980948935 > 408.77 9.05 3.04 1.29 0.16 0.32 0.11 -1.1 0.2 0.1 0.91 0.14 -0.1 2.84 > 836.426 > 230.7 > 2 5 10 $$$$