54695989 -OEChem-05042413243D 43 44 0 0 0 0 0 0 0999 V2000 -4.1104 0.4568 0.4841 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.1315 -1.8718 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0638 1.4234 1.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 3.8009 -0.8664 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2721 -0.0623 -0.2241 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2136 0.7856 1.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 1.9091 0.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 -1.6549 -0.4245 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5183 1.8226 -0.3545 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 -2.8255 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 -3.4162 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6734 -2.4501 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9422 -0.3690 -0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6030 0.7798 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0387 -1.8716 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 -2.4078 -1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 -1.5990 1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 0.4968 0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 -0.6638 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2945 2.1471 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6216 -0.8595 1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7666 -1.5148 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7529 -0.7059 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8958 2.5649 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 4.3448 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4092 -3.5792 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 -2.5531 -2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 -4.3187 -0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8199 -3.7544 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1974 -2.8996 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7007 -3.0631 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 -1.6232 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9915 2.8852 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3973 2.1607 -1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2648 -1.0645 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5585 -1.4936 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 -0.0481 2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 0.9754 2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9612 2.0619 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2393 2.6394 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6417 5.3854 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 4.3225 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 3.7899 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 13 2 0 0 0 0 3 18 1 0 0 0 0 3 38 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 7 24 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 30 1 0 0 0 0 16 22 1 0 0 0 0 16 31 1 0 0 0 0 17 23 2 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 54695989 > 0.8 > 1 93 215 168 181 112 5 204 119 212 190 33 176 64 193 138 77 224 195 158 232 185 75 67 66 218 150 134 14 98 221 166 191 189 135 178 81 121 46 61 208 147 58 26 222 116 194 223 144 122 92 34 177 43 123 200 117 12 21 7 217 96 201 50 126 153 2 107 155 183 90 28 234 51 163 161 73 105 110 162 56 199 236 72 165 210 38 88 184 239 171 42 83 84 8 235 85 86 146 182 214 4 87 114 19 63 240 9 95 65 13 78 101 169 22 157 89 128 36 149 152 40 47 91 60 151 79 104 41 109 136 227 228 172 106 129 108 132 216 10 100 211 203 175 188 174 74 31 102 198 30 57 29 53 127 124 71 6 237 120 231 49 139 70 18 24 76 25 140 213 207 142 111 48 159 45 27 148 226 68 156 44 3 137 17 118 238 220 229 16 131 97 164 143 180 23 160 141 187 82 20 241 69 35 115 233 173 59 103 39 154 205 113 11 230 179 15 192 62 197 54 170 167 130 32 219 196 186 145 202 99 225 37 94 80 125 206 55 133 52 209 > 34 1 1.45 10 0.3 11 0.14 12 -0.14 13 0.62 14 -0.12 15 -0.04 16 -0.15 17 -0.15 18 0.08 19 -0.01 2 -0.57 20 0.2 21 -0.15 22 -0.15 23 -0.15 24 0.66 25 0.28 3 -0.53 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.42 4 -0.43 40 0.42 5 -0.65 6 -0.65 7 -0.57 8 -0.47 9 -0.98 > 7 > 8 1 2 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 6 12 16 17 19 22 23 rings 6 8 13 14 15 18 21 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342983500000001 > 35.3929 > 40.615 > 104564 63 17903086538046470078 11370993 70 18129654322005836962 11640471 11 18200597011332756250 12156800 1 11942921908383800305 12403259 327 17385443254006509483 12403260 363 18051399970623237119 12422481 6 17979066089949717539 12553582 1 18335988644041522188 12633257 1 17969489571610879834 12788726 201 18189905214588542376 13122387 1 18338524045125579093 13140716 1 18411980252213673266 13583140 156 17895760715815320707 13965767 371 18342452613087822978 14790565 3 18046910665422819004 15003188 8 18340752814976197313 15238133 3 18113340825435622102 17093844 170 18120366558255210908 17859628 37 18412259558384405846 18785283 64 18191045558781365401 192875 21 17981588678819509782 19930381 70 18409732906755294957 20715895 44 18269266877486549969 20905425 154 17761497993283999759 21665062 11 18335423486690792226 22113638 7 18339356478427704557 22749437 52 18272653471615050931 23227448 37 18411698820629669223 23419403 2 16910001000447563434 23559900 14 17632578219693618198 474 4 18411139151651447363 5939293 188 18337393845792416724 8509985 295 18186796989484274793 > 473.16 7.33 4.59 1.39 5.33 3.24 -0.21 0.95 -2.63 -0.82 1.58 -0.25 -0.07 -0.26 > 986.544 > 269.6 > 2 5 10 $$$$