60622935 -OEChem-04252409303D 59 63 0 1 0 0 0 0 0999 V2000 1.6058 -2.6525 2.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3578 -3.2781 -0.4677 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1831 1.6344 -1.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0241 1.6050 -0.3542 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 1.1595 -0.2636 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 -1.5909 -1.3233 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9933 -2.3009 -0.4769 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5723 1.8627 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5387 0.4568 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 0.2574 -0.1559 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9723 2.4159 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6086 1.4900 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -0.5865 -1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8929 1.0254 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 0.7875 1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 1.9708 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0692 1.4948 1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 2.6782 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 -2.8711 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 2.4401 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0064 -3.7229 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6727 3.1967 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0771 -3.1854 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 -3.4963 1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8462 -1.9535 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9498 -1.0405 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9411 -0.1486 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0176 0.7042 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 0.6873 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0240 -1.0578 1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1019 -0.1833 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4561 2.2017 -1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5806 1.1814 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8670 2.6749 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6174 0.1750 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6856 -0.4337 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3468 -0.4499 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9296 3.4375 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5467 2.4403 1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5183 1.0187 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8801 2.0637 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9585 -1.1255 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7885 0.0290 -2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 -1.3419 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6068 0.0536 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8972 2.1744 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 1.3004 2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 3.4138 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 -3.7962 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 -4.7374 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3607 2.5836 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2099 3.4934 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 4.0972 1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 -4.1554 2.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 -0.1107 -1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0911 -1.7499 2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9354 -0.1969 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3231 3.2751 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1566 2.0665 -2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 19 2 0 0 0 0 3 28 1 0 0 0 0 3 32 1 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 6 44 1 0 0 0 0 7 23 1 0 0 0 0 7 25 2 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 16 46 1 0 0 0 0 17 20 2 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 60622935 > 1.2 > 1 154 97 88 108 78 176 101 198 34 56 230 150 174 21 11 144 81 18 95 206 195 45 90 87 89 48 107 201 224 185 113 205 204 98 214 232 242 244 164 247 225 197 162 40 20 236 14 239 156 23 36 199 19 179 41 32 12 118 139 192 151 67 212 13 30 79 203 166 77 184 31 223 46 175 155 10 64 111 136 122 159 73 237 219 141 126 157 115 149 209 218 86 189 71 234 2 143 43 153 6 72 152 15 148 140 142 243 227 168 121 194 39 200 241 105 216 5 222 248 196 160 173 117 177 178 125 82 47 92 202 112 24 60 133 102 138 217 128 215 221 169 55 58 100 245 146 110 53 96 109 229 180 165 42 171 22 167 80 120 3 91 54 129 94 106 38 124 28 235 26 193 134 158 188 50 213 132 57 130 119 183 137 83 66 25 8 29 191 69 17 75 85 76 190 238 16 49 210 147 99 33 163 181 4 68 135 35 63 9 104 61 131 208 172 27 70 182 103 186 116 240 93 220 161 7 207 231 51 228 145 52 44 226 84 233 114 127 170 37 74 65 246 211 123 59 62 187 > 39 1 -0.08 10 0.41 13 0.3 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.57 2 -0.57 20 -0.14 21 0.24 22 0.14 23 0.05 24 -0.11 25 0.33 26 0.05 27 -0.15 28 0.08 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 0.56 4 -0.36 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.81 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.73 7 -0.57 8 0.27 9 0.27 > 9.6 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 5 1 7 23 24 25 rings 5 3 4 28 29 32 rings 5 5 8 9 11 12 rings 6 14 15 16 17 18 20 rings 6 26 27 28 29 30 31 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 039D085700000001 > 66.9157 > 55.979 > 10864689 126 18342740689582605064 1100329 8 18341887519629202897 11607047 403 14135313382913637413 12107698 1 18057034937882855551 12788726 201 17702951322883046313 1361 2 18261398823359350160 13617811 41 18338223895932200389 13726171 33 18270409411395827872 14114211 68 18262256434012914310 14114211 80 18272940388721663215 14117953 113 18267303132101714372 14394314 77 18336826485235630380 14790565 3 18341614763784684889 14840074 17 18259709977545900341 14931854 50 18337664347175640374 15001296 14 18334572417599513450 15183329 4 18272934904064783185 15297060 5 18202284697615495058 15968369 153 17841702208786421323 17492 54 18336820982938613622 19319366 153 18187921742440151739 20511986 3 18260818315632201412 20642791 35 18124583443557563615 20715895 44 17397527728783781629 20764821 26 18194098910597150938 21585483 110 18265603309080596053 3052486 1 18265595749705533570 3178227 256 18339655494731399441 350125 39 18340206397290921007 3680242 22 18337950087007084354 4340502 62 17604158021552615283 463206 1 18409444799974760224 469060 322 17824278200175151779 5171179 24 17699561751629669368 70251023 43 17766853731513328875 > 629.84 12.65 4.72 1.6 4.18 3.38 0.18 -9.45 -2.1 0.45 0.28 -0.84 0.06 -2.66 > 1360.061 > 351.1 > 2 5 10 $$$$