60400710 -OEChem-03282420123D 57 59 0 1 0 0 0 0 0999 V2000 -0.9175 3.4472 -1.4602 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 1.5961 2.2256 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3242 -0.9886 2.3599 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2336 -1.1901 0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 -2.6950 0.7317 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2314 0.9672 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3058 2.0985 0.3749 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6092 -1.3838 0.4218 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7356 -0.3702 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 -1.4835 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 -2.7036 2.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2051 -3.0509 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2900 -1.8147 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 -1.2436 -2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0624 1.8510 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 3.1893 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6171 -1.9058 -1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 -1.3345 -3.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1927 -1.6656 -2.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1619 3.0947 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8199 2.1883 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6756 3.9243 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 1.3156 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 0.5739 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 1.2143 -1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1975 -0.2690 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1557 -0.3704 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0147 0.3711 -0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3013 -0.8276 3.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0924 -2.5347 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 -1.0235 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4316 -0.3301 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3438 -0.5652 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0077 1.2719 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0424 -3.7226 2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6105 -2.0588 2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 -2.4144 2.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1284 -2.4662 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 -4.0935 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8467 -3.0391 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 -2.0076 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 -0.9963 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2436 3.6225 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 3.8583 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 -2.1674 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4691 -1.1503 -4.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8991 -1.7371 -3.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 4.7610 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3294 0.6879 1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 1.7412 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7548 0.2920 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3286 -1.1691 2.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2668 0.1979 3.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5622 -1.4730 4.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0297 -3.0628 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2858 -3.0413 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8955 -2.5565 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 15 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 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 34 1 0 0 0 0 7 20 1 0 0 0 0 7 21 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 14 18 2 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 28 2 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 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 30 57 1 0 0 0 0 M END > 60400710 > 1.2 > 1 134 80 159 116 64 168 158 81 128 166 42 144 126 136 154 45 19 100 122 61 8 70 37 63 71 129 127 74 124 120 152 5 106 155 109 35 56 157 91 130 167 33 76 105 150 43 49 110 165 30 107 94 7 50 90 22 142 137 145 123 79 21 114 147 102 169 20 139 95 83 57 132 151 73 51 52 75 11 148 6 161 164 162 17 68 4 2 117 28 59 34 131 41 153 96 69 58 66 14 133 27 18 141 143 108 55 44 62 125 118 97 72 92 146 38 60 156 53 87 48 10 65 99 119 103 77 26 115 101 89 3 93 112 113 46 160 121 23 29 138 47 12 88 13 78 32 140 111 36 163 24 135 82 149 104 9 67 31 86 54 39 98 16 84 25 85 40 15 > 40 1 -0.08 10 -0.14 11 0.27 12 0.27 13 -0.15 14 -0.15 15 0.57 16 0.24 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.05 21 0.33 22 -0.11 23 0.05 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.28 3 -0.36 30 0.28 34 0.37 4 -0.36 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 6 -0.73 7 -0.57 8 0.41 9 0.3 > 10 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 5 1 7 20 21 22 rings 6 10 13 14 17 18 19 rings 6 23 24 25 26 27 28 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0399A44600000001 > 96.7652 > 45.676 > 10675989 125 15675470259993969044 10906281 52 17407954393608584508 11578080 2 17531791490021123429 12156800 1 8129965847172471204 12160290 23 17398704219099613525 12363563 72 18337117748125420491 12422481 6 18058995229433236730 12592029 89 18194966481491292469 12633257 1 18052263894683501649 13140716 1 17908976952512375296 133893 2 18195836126400840889 13583140 156 18334018327863144867 14932701 244 16192044122682462412 15297060 5 16629414724983519326 16120349 306 17840004566874791336 20397935 3 17169575066535842065 23559900 14 17676212355188138575 35225 105 17174592984286142262 469060 322 17904449107820492588 6287921 2 17203344281582127799 > 588.68 8.39 4.63 2.65 4.47 3.34 -0.15 -6.07 -3.31 -2.83 0.62 0.06 -1.44 1.06 > 1237.005 > 335.8 > 2 5 10 $$$$