24180126 -OEChem-04232406513D 58 63 0 1 0 0 0 0 0999 V2000 -0.8969 -4.0610 -2.2808 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4909 -2.5741 1.0533 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3154 3.6947 0.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 -2.2571 1.0602 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.9884 -2.6296 -0.1535 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 -2.1224 -1.4375 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1079 1.4012 0.1474 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3456 -1.8148 0.6928 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2092 -2.7615 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5939 -1.7913 2.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8317 -1.0270 1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 -3.2603 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 -3.3849 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 -4.2053 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6744 -2.8517 -1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 -1.6720 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7525 -1.3750 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7649 -0.4029 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4434 0.9393 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0900 -0.8261 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4470 1.8583 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0935 0.0930 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7720 1.4350 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 2.7042 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1891 2.8771 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 2.1658 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5742 3.2126 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 2.0118 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 3.9064 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 4.0743 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 1.3042 -1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 3.3665 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 1.4717 -1.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 2.5007 -1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6189 -1.1378 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 -2.7175 -0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 -3.7970 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8758 -2.6270 2.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8921 -1.1430 2.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 -0.9394 2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 -0.0181 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 -4.2378 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3733 -2.9959 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7626 -3.0812 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 -4.8978 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3493 -1.3008 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3599 -1.8685 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2903 2.9124 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4263 0.6804 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1252 -0.2363 0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5547 2.1494 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 1.2261 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 4.5882 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 4.8849 1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 0.4910 -2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 4.1638 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5302 0.7970 -2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7244 2.6299 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 8 1 0 0 0 0 2 44 1 0 0 0 0 3 24 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 15 2 0 0 0 0 6 17 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 14 45 1 0 0 0 0 16 17 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 31 2 0 0 0 0 27 30 1 0 0 0 0 27 32 2 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 32 34 1 0 0 0 0 32 56 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 24180126 > 1.2 > 1 72 43 11 65 75 21 18 24 54 58 6 67 70 89 2 35 15 93 30 82 49 48 14 61 73 46 62 16 83 52 81 10 91 96 77 32 41 94 33 22 25 20 4 79 64 31 57 26 39 47 69 13 50 84 56 51 85 37 3 90 40 7 92 5 68 27 44 53 36 86 63 12 59 28 55 17 29 95 80 76 23 45 66 38 87 74 9 42 78 71 60 8 19 88 34 > 46 1 -0.16 10 0.27 12 0.41 13 -0.17 14 -0.05 15 0.24 16 -0.3 17 0.17 18 0.05 19 0.12 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.54 25 0.09 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.81 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 0.33 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.55 8 0.28 9 0.27 > 7 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 7 donor 3 5 6 15 cation 5 1 5 13 14 15 rings 5 4 8 9 10 11 rings 5 5 6 15 16 17 rings 6 18 19 20 21 22 23 rings 6 25 26 27 28 29 30 rings 6 26 27 31 32 33 34 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0170F59E00000001 > 104.2615 > 61.176 > 10006869 2 18123190375590199619 10190108 129 17612609113170068979 1100329 8 18409448076728793370 11285246 1 17188695784301583494 11513181 2 18272932713573070398 12156800 1 16700916876812973104 12202916 173 15822386642133232888 13642711 20 16179848833254551438 140371 6 17978793407282997737 14117953 113 18196650692523074605 14394314 77 18410858771654358280 14659021 117 17332801055245686216 14955137 171 18337393733965706635 15001296 14 18334862731528923700 15264996 154 18189353280963218919 15297060 5 17842839928369052762 15351339 4 18191862533916229634 15927050 60 18195810897229960212 15961568 22 18124031222237041371 17627616 140 18264201577023771003 17977149 70 17549273532310345054 19311894 1 18053391177896783286 19319366 153 18114187492185669160 20764821 26 18340188761237188892 21133410 171 16907164621278019214 22113638 7 18339913848986363183 25019877 29 17488158436341546150 3298306 158 18335990873582904429 338550 245 18334294266864186248 3388396 114 17045409632572816846 463206 1 18336264651952009664 474144 1 18260270720165413512 6287921 2 17478057051048793442 6700243 42 16405662662108055535 > 671.89 10.52 7.06 1.71 5.82 1.06 -0.2 -3.44 1.28 -3.76 -0.51 -1.65 1.32 -3.81 > 1490.828 > 361.6 > 2 5 10 $$$$