70683920 -OEChem-04252410533D 54 57 0 0 0 0 0 0 0999 V2000 -1.7317 -3.7456 -0.0829 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 -3.3502 -0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 2.1921 -0.8098 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2174 1.0797 -0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8162 1.7728 0.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 3.7620 0.2096 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 -1.0282 -0.0406 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 -1.5651 -0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6693 2.7567 -1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 2.1709 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 3.2639 -1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 2.6976 1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8923 0.8784 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 -0.4992 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1925 1.3827 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7669 -1.3727 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2799 0.5093 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0671 -0.8684 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0082 -2.3758 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 -2.6245 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 -2.0372 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7673 -1.2301 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 -3.8825 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7112 0.1075 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9801 -1.7881 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8679 0.8870 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0807 0.3290 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1368 -1.0085 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5257 3.1538 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4150 0.4328 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 3.5971 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9302 2.3047 -1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 1.3177 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 2.9415 1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 4.0723 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5631 2.4630 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1672 1.8794 0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 3.0871 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 4.0826 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3778 2.4528 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6947 -2.4492 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2923 0.9016 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6358 -0.3402 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9150 -1.5471 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4619 -4.8489 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 0.5578 -0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0868 -2.8131 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0420 -1.5060 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4835 4.1423 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 2.9482 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 3.1544 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2178 1.1758 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3484 0.1077 1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6950 -0.3837 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 19 2 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 39 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 43 1 0 0 0 0 8 20 1 0 0 0 0 8 21 2 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 70683920 > 1 > 1 10 18 21 7 24 9 29 8 6 4 32 34 27 19 5 3 28 14 23 30 2 17 11 36 12 31 33 15 26 35 16 22 25 13 20 > 40 1 -0.08 10 0.37 11 0.27 12 0.27 13 0.1 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.72 2 -0.57 20 0.14 21 0.33 22 0.05 23 -0.11 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.28 3 -0.36 30 0.28 39 0.36 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.84 6 -0.9 7 -0.55 8 -0.57 9 0.37 > 8.2 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 1 7 donor 1 8 acceptor 5 1 8 20 21 23 rings 6 13 14 15 16 17 18 rings 6 22 24 25 26 27 28 rings 6 5 6 9 10 11 12 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 04368D1000000001 > 109.9386 > 60.904 > 10439779 11 18340196428086083056 10939801 23 18335415829513690048 1100329 8 18339361967105453014 11273773 38 18335426819707103812 11421498 54 14056985106194554580 11513181 2 17772749372990714583 11578080 2 16662309717212211135 12107183 9 18262787472850553994 12769317 202 18339350881958814607 12838862 33 18340187653489275328 12925494 130 18338795732045889275 12978246 48 18336829783416384233 13402501 40 18409446977148483436 14020679 6 17749111144325280266 14117953 113 18411140207959649358 14466204 15 18337666512334938186 14790565 3 18410014321486776108 15001296 14 18335698403126302840 15238133 3 18262524805513760342 15264996 151 18188491250950753513 15320467 1 18410573955118854837 15322687 12 18341328972106814059 15351339 4 18268706113027878744 15890870 6 18408886226366101759 16087824 20 18410013213195491476 16760501 71 18409733958864286611 16992727 255 17972617742997438740 18608769 82 18409168844400277139 19611394 137 18042419087387701259 20642791 178 18044101378631625116 20715895 44 18412828001464043714 20721686 56 18336268959935881419 20764821 26 18265050412975259989 21033648 29 18130493245568419650 21133410 127 17610607997317333085 21133410 38 17843412787044504689 21133410 90 17346036800295721297 21298829 104 18272094864084803145 23227448 37 18341331209869879295 23559900 14 18410567427317035297 24893992 56 18408887356575834707 3298306 158 18341610447352504207 335352 9 18411419514616672534 338550 245 18335142050158044196 350125 39 18410013247612673909 3680242 22 18335980887773554738 4144715 1 18262246503906555747 46194498 28 17822010938553392004 508706 21 18337380664432582583 550186 83 17895736474998867896 5776283 40 18192723465007683548 6371009 1 18338501049743861519 > 583.7 14.68 5.15 0.84 7 0.46 0.06 -3.44 0.77 -0.37 -0.22 -0.16 -0.55 0.2 > 1247.509 > 326.1 > 2 5 10 $$$$