60618618 -OEChem-04232404423D 56 59 0 0 0 0 0 0 0999 V2000 -6.3846 -1.4508 -0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7697 -2.5271 0.5482 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6005 1.1421 -0.8033 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3306 3.5975 -0.5648 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 1.8369 -0.4111 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 0.2121 1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1389 0.4232 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2412 -0.3957 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2347 -0.7180 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9666 -1.2432 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7728 -0.8481 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9676 0.8669 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4985 0.6389 2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3709 0.6083 -0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1170 -2.8534 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9787 -3.1164 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8312 -0.4554 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0043 -0.5766 2.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 1.3996 -0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5596 2.3977 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 2.6985 -0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7863 1.6932 -0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2615 0.4580 3.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5145 -0.1497 3.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 1.4537 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 -2.1462 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 0.0141 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0266 -2.5820 -1.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0530 -0.4216 -2.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7956 -1.7197 -2.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2661 1.7630 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6163 0.0868 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2512 -0.2058 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 1.1091 2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8865 -3.2242 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0306 -3.3472 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8071 -4.1926 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1916 -2.7081 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8601 -0.9083 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 -1.0483 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3512 2.4312 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6035 2.7368 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6954 3.7198 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5898 2.3071 -1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9195 2.5576 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 0.7891 4.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1084 -0.2907 4.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4148 0.6441 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 -2.8309 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7563 1.0275 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8259 -3.5926 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6525 0.2495 -2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1939 -2.0589 -3.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2354 2.1290 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6837 2.6128 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4342 1.0429 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 14 1 0 0 0 0 3 31 1 0 0 0 0 4 20 2 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 18 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 11 26 2 0 0 0 0 11 27 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 34 1 0 0 0 0 14 19 2 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 24 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 25 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 60618618 > 1 > 5 70 11 192 119 104 203 28 127 16 14 31 133 58 15 75 12 152 118 204 141 176 29 160 8 59 52 213 80 86 36 103 126 190 155 4 220 72 186 24 23 79 224 189 169 235 100 195 60 193 226 158 137 159 135 125 35 19 227 214 44 205 116 49 84 111 7 208 53 218 107 85 18 69 10 89 122 142 174 183 206 170 222 221 6 43 201 207 105 138 164 40 13 1 200 178 233 20 81 26 232 98 27 146 185 167 129 162 96 196 140 171 94 216 109 106 194 63 50 92 139 65 184 131 97 68 114 234 187 17 87 121 46 172 128 22 73 168 25 3 154 173 88 113 145 215 47 64 163 157 132 212 217 42 143 99 110 231 102 197 151 148 112 62 179 45 54 180 2 149 61 74 219 209 101 67 134 199 34 161 91 182 136 56 117 30 166 191 150 188 147 57 225 66 83 130 156 93 124 153 51 32 181 223 115 202 71 38 33 229 9 230 55 108 175 95 76 198 211 123 144 177 82 210 39 78 37 228 77 21 120 48 90 165 41 > 42 1 -0.36 10 0.08 12 0.03 13 -0.15 14 0.08 15 0.28 16 0.28 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.62 21 0.3 22 -0.18 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.28 34 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.14 7 0.44 9 0.08 > 7.8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 1 2 9 10 15 16 rings 6 11 26 27 28 29 30 rings 6 6 8 13 18 23 24 rings 6 9 10 12 14 17 19 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 039CF77A00000005 > 117.9433 > 40.647 > 10169797 241 18043256936226238304 10319926 262 18413386540960454729 10462674 125 14614573015979694919 10622 236 16301166317700581352 11069576 57 16660910077295973314 11443803 9 18041568044613734924 11796584 16 18260823804447372949 12107183 9 18188199924100255081 12128747 34 17416407558739492097 12342043 65 17845374354421602364 12422481 6 17988922301576426399 12788726 201 17823416002728617824 131258 43 17916887784862698236 13533116 47 16988555793303012896 13673619 4 17560524993826750116 13782708 43 17632856412818799943 13914758 101 16415200015008728049 15001296 14 18259986002320187172 15131766 46 15408607143453228937 15183329 4 18040710368897130381 15537594 2 17385724681965289825 15799311 1 18040715835958215923 16989713 51 15004678153231048802 17909252 39 18340780299316242108 21033648 29 17988628718796809699 21315759 148 18131910455821410064 21814621 53 17704349962256332627 2303208 19 18059857268166862711 23522609 53 17241622619283721469 23559900 14 18410857676806469301 24893989 43 17903355149512694842 2838139 119 8646486280368379492 3004659 81 18259987084593676797 3146122 67 17684654616363849275 3383291 50 18339352055513898491 4073 2 17532655848200943713 44317340 157 14635143469774839197 4435113 14 18057903362842467422 5104073 3 18336541733567768297 513532 50 18335419114978678432 613672 6 18340186549403196525 6700243 42 18044382630248905740 6823239 73 18410575093611703202 86090 222 18202563986449012226 > 609.51 19.86 3.29 2.55 19.03 0.52 1.96 9.8 -3.42 2.39 -0.93 -6.86 0.37 3.65 > 1326.722 > 331.1 > 2 5 10 $$$$