107905 -OEChem-05082413083D 50 53 0 1 0 0 0 0 0999 V2000 -1.4133 -1.6739 -0.5726 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2736 0.5108 0.9183 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2462 -3.3954 2.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5821 -4.8636 -2.3818 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7707 2.3588 -2.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7055 1.2511 2.8657 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0581 2.5757 -0.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3323 0.7680 -2.4011 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2054 4.3210 0.6897 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7837 3.0156 -1.6836 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9784 -0.5444 1.5737 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0171 -1.1537 0.6228 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0153 -1.6236 1.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 -2.4823 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 -2.4661 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0974 -0.1546 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5248 -3.3313 0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 -3.2558 -1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9408 0.6547 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2442 -0.0468 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 -4.1297 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1985 -4.0886 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 1.1186 1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9334 1.5737 -1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2369 0.8721 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0814 1.6824 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 1.6220 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 2.7431 1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0424 0.9513 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0601 1.4226 -1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5011 3.2145 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 2.5542 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4776 -0.1274 2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 -2.0023 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 -2.2800 2.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -1.2118 2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 -3.2222 -2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0451 0.5842 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3754 -0.6708 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7779 -4.7856 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1260 0.9468 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9725 -4.0326 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 -4.7094 -3.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2557 3.2581 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4904 0.0637 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 2.1458 -2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7750 2.5106 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7301 0.0091 -2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8679 4.6427 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1761 3.8041 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 17 1 0 0 0 0 3 42 1 0 0 0 0 4 22 1 0 0 0 0 4 43 1 0 0 0 0 5 24 1 0 0 0 0 5 46 1 0 0 0 0 6 23 2 0 0 0 0 7 26 1 0 0 0 0 7 47 1 0 0 0 0 8 30 1 0 0 0 0 8 48 1 0 0 0 0 9 31 1 0 0 0 0 9 49 1 0 0 0 0 10 32 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 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 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 25 2 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 44 1 0 0 0 0 29 30 2 0 0 0 0 29 45 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 M END > 107905 > 0.8 > 1 21 42 76 44 60 78 67 46 75 71 56 33 72 64 65 40 34 55 13 23 69 2 74 53 43 73 39 32 70 47 51 31 36 5 66 77 41 15 49 11 38 59 35 62 14 63 16 12 6 4 61 52 58 9 7 50 19 37 3 48 80 17 8 26 54 28 30 45 22 57 18 79 68 10 27 29 20 25 24 > 46 1 -0.36 10 -0.53 11 0.28 12 0.42 13 0.14 14 -0.14 15 0.08 16 -0.14 17 0.08 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.08 23 0.63 24 0.08 25 -0.15 26 0.08 27 0.09 28 -0.15 29 -0.15 3 -0.53 30 0.08 31 0.08 32 0.08 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.45 43 0.45 44 0.15 45 0.15 46 0.45 47 0.45 48 0.45 49 0.45 5 -0.53 50 0.45 6 -0.57 7 -0.53 8 -0.53 9 -0.53 > 4.8 > 13 1 1 acceptor 1 10 donor 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 6 1 11 12 13 14 15 rings 6 14 15 17 18 21 22 rings 6 16 19 20 24 25 26 rings 6 27 28 29 30 31 32 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 998 > 0001A58100000001 > 96.2552 > 66.019 > 10165383 225 18268729353671085905 10190108 129 17982745370444851195 10369192 42 18188786062080869749 10675989 125 18271817799849984736 10721379 63 18266468598386143737 107951 10 18043264637224412450 11477941 20 17190973470464308134 11488393 25 18263654973969040811 11578080 2 17535793704236295651 11720765 8 17983008956054072956 11763715 3 16628836167630556915 12160290 23 17690819573654013043 12422481 6 17756103914150593562 12741549 16 17692228761029296937 12788726 201 17546144755212533450 133893 2 18193293904797747305 13681431 1 18053659175113229091 140371 6 18126007061732968323 151778 21 18409725153933383881 15210252 30 17543630825244547117 15463212 79 17902778992734233056 15664445 248 17905891379266522259 16988056 13 17761192342216442373 17357779 13 17337005124344216747 17899979 19 18115877300641817810 1813 80 17767962031129502235 18785283 64 18337945684987391675 20600515 1 17762046649760690987 21033648 29 18268153243442744288 21304303 282 17767089345050525990 21641784 216 17551809018676615102 21857420 4 17400343560623833349 23419403 2 17542281934968301995 23559900 14 18119518844302542931 24893989 43 15380973917114582396 25019877 29 17910410694627212727 26353 1 17693089665411521527 3298306 158 18409174320008715154 3411729 13 18261393313200697945 376196 1 18261110802635715897 4015057 19 16915397717112493976 4394409 98 18339378409258666942 44802255 64 17900005981923383492 46194498 28 18192988232645177637 5081480 168 17974286517726548725 5252454 2 18341047501894874113 5265222 85 18044680795690405756 > 599.85 9.1 6.32 2.24 10.12 5.19 -0.02 -12.66 -3.22 -7.71 -1.95 -0.86 0.39 0.97 > 1336.642 > 316.7 > 2 5 10 $$$$