68445665 -OEChem-05122408563D 61 65 0 0 0 0 0 0 0999 V2000 0.6922 6.4314 -0.2095 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6979 -4.8871 -0.3993 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.9279 -1.3063 -1.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 -0.3441 1.0663 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0827 -1.5412 1.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -2.0752 0.5634 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3821 -0.6228 0.5021 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4026 1.5603 -0.8479 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 0.1844 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4959 0.8868 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5652 -0.0003 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8173 -1.2276 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1151 -0.2865 1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8945 0.7273 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 -1.3978 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9652 -0.6799 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5477 2.3204 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8799 0.5345 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 -2.3069 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2050 -1.0051 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3155 2.9213 -1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8289 3.1082 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6831 -0.9486 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7651 0.8833 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2548 0.6980 -1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3045 -2.6503 1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7946 -2.8351 -1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 4.3101 -1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8775 4.4969 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5692 -1.3651 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6451 5.0978 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3811 -3.5217 1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8712 -3.7066 -1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0031 1.3873 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5157 1.2101 -1.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6644 -4.0499 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2950 -0.9572 2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3480 0.7336 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 1.7412 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7453 -0.0049 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6979 -1.6950 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6264 0.3196 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0181 -0.3337 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9544 -2.0245 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0947 2.3221 -1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0123 2.6559 2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9613 0.0637 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8873 -1.6013 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5092 0.7712 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 0.4380 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0965 -2.2479 2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1855 -2.5783 -2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 4.7783 -2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0965 5.1106 2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3455 -2.3894 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4339 -0.6925 -2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9989 -3.7893 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0921 -4.1181 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7295 1.6745 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8560 1.3568 -2.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4685 -1.5762 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 36 1 0 0 0 0 3 30 1 0 0 0 0 3 61 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 6 15 2 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 7 42 1 0 0 0 0 8 34 2 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 28 1 0 0 0 0 21 45 1 0 0 0 0 22 29 2 0 0 0 0 22 46 1 0 0 0 0 23 30 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 34 1 0 0 0 0 24 49 1 0 0 0 0 25 35 2 0 0 0 0 25 50 1 0 0 0 0 26 32 1 0 0 0 0 26 51 1 0 0 0 0 27 33 2 0 0 0 0 27 52 1 0 0 0 0 28 31 2 0 0 0 0 28 53 1 0 0 0 0 29 31 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 32 36 2 0 0 0 0 32 57 1 0 0 0 0 33 36 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > 68445665 > 1 > 1 9 10 2 13 14 12 7 15 8 5 4 6 11 3 > 44 1 -0.19 12 0.54 13 0.26 14 -0.3 15 0.31 16 0.27 2 -0.19 20 0.27 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.28 31 0.19 32 -0.15 33 -0.15 34 0.16 35 0.16 36 0.19 39 0.15 4 0.31 42 0.36 45 0.15 46 0.15 49 0.15 5 -0.71 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.4 7 -0.9 8 -0.62 > 9 > 12 1 3 acceptor 1 3 donor 1 6 acceptor 1 7 cation 1 7 donor 1 8 acceptor 3 5 6 12 cation 5 4 5 9 12 14 rings 6 17 21 22 28 29 31 rings 6 19 26 27 32 33 36 rings 6 6 9 10 11 12 15 rings 6 8 18 24 25 34 35 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041465E100000001 > 95.2094 > 61.048 > 10411042 1 18267302040927164035 11578080 2 17096368324935633046 13140716 1 17762076718715505946 13636023 20 18335693902422186873 13835254 42 18341615863001277625 13911987 19 18046092568583864828 14068700 675 18117559526924039514 14117953 113 18266752440671466140 15081414 286 18337406996956066057 15082195 135 18337954597376710361 15439362 3 17762620990052354904 15475509 35 14261083017057335046 15484559 13 18268158728621526572 15664445 248 18266762310273930492 1577012 14 18131641067631769707 18365409 1 17058927964801406687 21133410 230 18339626903145153528 22311459 1 18338239378676905393 24771750 20 17610922444567420885 255183 451 18270686367929968327 350125 39 17759543070759340144 4066623 53 18188208702147686454 6695519 79 17405447971143206307 6697151 62 18334856104938056427 70251023 43 18266179431292571226 > 695.54 18.35 6.99 1.41 73.36 6.82 0.26 -19.73 7.95 -10.97 0.68 -0.21 0.07 -0.76 > 1536.349 > 375.9 > 2 5 10 $$$$