10174762 -OEChem-05092401113D 71 77 0 0 0 0 0 0 0999 V2000 4.8710 0.6252 -2.6927 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 2.2358 0.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7569 0.2942 -0.5109 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9503 -0.4294 -2.2964 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9787 1.1246 -0.1026 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3145 -1.6331 -0.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7247 0.8773 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5536 2.3633 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 0.1428 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 2.9687 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2746 0.8213 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 2.8570 1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9384 -0.2900 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7374 0.2207 -1.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6667 -0.7326 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 2.1808 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4060 -0.4562 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8877 -1.3578 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6023 1.8629 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1437 1.8850 2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6444 -1.0890 1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3769 -1.5348 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8183 1.2367 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3597 1.2587 1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6969 0.9346 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9580 0.2844 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1211 -1.0736 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1801 0.5850 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0562 -2.0152 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3501 -0.8115 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2752 1.4056 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6091 -1.3356 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5309 0.8710 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8107 -2.4603 1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2691 -2.4839 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6985 -0.5055 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6853 1.7733 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7823 -3.3700 1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2408 -3.3937 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 -3.8367 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0106 0.7914 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 2.5231 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4789 2.9038 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 0.1022 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4991 -0.8983 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6407 2.9724 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2779 4.0144 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3644 0.2483 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 0.7235 1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2327 2.8517 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 3.9082 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2547 -0.6426 -3.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8590 -0.1211 2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4489 -1.6995 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0612 2.1017 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 2.1331 3.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0512 -1.2409 2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3363 -2.0230 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 0.9935 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0337 1.0303 2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1449 2.4866 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7544 -2.4138 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4134 -2.1067 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4455 -2.1488 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6663 -0.9477 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6368 1.2873 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6263 2.6816 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6975 2.0581 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5926 -3.7148 2.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6292 -3.7569 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 -4.5448 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 52 1 0 0 0 0 5 26 2 0 0 0 0 5 28 1 0 0 0 0 6 27 2 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 41 1 0 0 0 0 8 10 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 11 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 16 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 53 1 0 0 0 0 18 22 1 0 0 0 0 18 54 1 0 0 0 0 19 23 1 0 0 0 0 19 55 1 0 0 0 0 20 24 2 0 0 0 0 20 56 1 0 0 0 0 21 22 2 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 25 2 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 36 2 0 0 0 0 32 62 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 34 63 1 0 0 0 0 35 39 2 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 38 40 2 0 0 0 0 38 69 1 0 0 0 0 39 40 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 M END > 10174762 > 1 > 1 11 55 36 44 50 47 53 43 24 21 49 41 56 34 54 10 30 20 23 38 45 35 3 51 15 12 2 18 32 48 31 19 8 39 16 52 33 42 27 5 29 14 22 26 46 25 13 9 17 7 37 40 28 4 6 > 53 1 -0.57 10 0.27 11 0.27 12 0.41 13 0.12 14 0.69 15 0.12 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 26 0.31 27 0.31 28 0.31 3 -0.48 30 0.31 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 0.14 38 -0.15 39 -0.15 4 -0.55 40 -0.15 5 -0.62 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 0.3 70 0.15 71 0.15 > 6.2 > 12 1 1 acceptor 1 2 cation 1 4 donor 1 5 acceptor 1 6 acceptor 5 3 4 13 14 15 rings 6 13 15 17 18 21 22 rings 6 16 19 20 23 24 25 rings 6 2 7 8 9 10 11 rings 6 28 30 31 32 33 36 rings 6 29 34 35 38 39 40 rings 6 5 6 26 27 28 30 rings > 40 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 009B412A00000001 > 132.2216 > 61.043 > 10 15 9727635003240956020 10369192 42 13190336872811606497 10483366 6 18408884027311120163 10674148 151 18409160017667497225 10864689 126 18409164432925376419 10917259 69 18129102226527633921 11017883 126 17603588509142912014 11146851 88 18413671314303308878 11273773 46 18413109472430422275 12202916 173 18060421313263222094 12758862 65 17704352183144736626 13811026 1 18202281420064363127 14117953 113 18411976953472548244 15230672 131 18261105283903869083 15274700 259 17969206873143548919 15320294 125 18261099757019813798 15320295 40 17704352164841377096 15347590 135 11959734854158921757 15351339 4 18338515227241151563 15510800 12 17989216940923109622 15530120 55 17098358672572576886 1577012 14 12251902624489406936 15890870 6 18408603647731118998 18393751 57 9367352521972470433 18603816 31 17988351659120241695 19315958 150 18270115867418980337 19841028 212 18271522083109399312 20105231 36 18114749330681792179 2026 5 18202563951682683166 20505436 4 11818995197204598320 21133410 230 17678762209518455019 23559900 14 18127686235417114217 23569917 315 18265614467933385319 24893992 56 18409166654162375071 249057 3 18334574655040078304 32027 91 18200313358918351464 3383291 50 17989489636333189151 439807 62 18407759231928400844 45266715 3 18342464698868071567 4874694 18 18270111452815007736 5265222 85 18262238949470109773 58902169 19 17385449843103318614 6081469 158 18334574633380638972 6126387 218 16271928182405779921 6138700 20 18342174484280908451 6371380 46 18409727391621595955 9962374 69 16988549243299175260 > 792.41 30.24 3.65 1.73 15.22 1.88 0.19 4.08 12.86 -1.59 -1.5 1.86 0.06 1.18 > 1778.797 > 416 > 2 5 10 $$$$