67878565 -OEChem-05052411173D 36 38 0 0 0 0 0 0 0999 V2000 3.5158 -0.8409 1.3213 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 -0.2052 -0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4563 1.7425 0.6499 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2792 -1.1108 0.5015 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2683 -0.1551 -1.6184 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6565 0.9929 -0.4869 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0336 -0.6161 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9138 0.4125 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8483 0.4146 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 0.7812 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7581 0.0256 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2431 -1.3009 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0462 0.7665 -1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5063 0.4956 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6422 -0.8934 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 1.1795 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0163 -0.6583 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6221 1.4146 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3484 -0.9309 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2534 0.0891 -0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9390 0.7398 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9208 -0.2359 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2199 -2.1067 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2156 0.8692 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 1.7531 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3246 -2.0983 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 1.5617 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 -1.7939 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6231 1.9354 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6751 -1.3953 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9839 2.3191 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.4482 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1237 0.3631 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1531 -1.6361 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7972 -2.7184 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4309 -2.7507 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 21 2 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 22 2 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 19 1 0 0 0 0 12 26 1 0 0 0 0 13 20 1 0 0 0 0 13 27 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 67878565 > 0.8 > 2 190 88 181 168 102 21 191 162 184 125 202 197 141 60 44 120 194 183 3 117 77 121 90 170 66 175 61 137 132 253 74 119 36 188 108 20 122 161 82 45 28 123 127 245 33 152 199 136 118 154 101 214 192 1 50 205 95 26 73 255 103 241 58 22 40 69 182 187 140 146 99 111 8 216 221 34 46 173 49 159 51 207 134 71 185 59 171 230 76 206 219 238 98 65 133 178 195 220 153 32 217 38 225 250 92 179 211 106 227 87 167 233 131 208 130 129 80 85 56 222 109 249 226 30 104 29 41 158 196 229 198 55 97 164 218 4 135 231 9 139 147 223 200 27 212 144 176 19 25 53 35 172 7 52 247 57 100 186 10 114 113 151 235 213 112 252 115 193 13 105 165 107 63 209 116 163 215 237 93 203 37 150 86 224 48 5 243 42 149 24 15 148 62 234 155 244 6 75 84 254 81 78 174 17 110 160 180 256 16 54 240 169 31 18 83 251 189 68 70 11 232 128 246 236 64 142 210 89 91 96 124 79 248 72 143 156 67 157 242 177 43 12 145 228 166 39 23 201 204 138 47 126 239 14 94 > 31 1 -0.08 10 0.46 11 0.08 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.48 22 0.72 23 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.43 5 -0.57 6 -0.57 7 0.04 8 0.23 9 0.2 > 6 > 7 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 1 6 7 8 9 rings 6 11 14 15 16 17 18 rings 6 7 8 12 13 19 20 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 040BBEA500000002 > 61.0795 > 35.595 > 10299344 5 18334577936241910322 10595046 47 18187365402805070640 11315181 36 18261114080518714553 11524674 6 16343702149250344383 11646440 116 16415482661862586418 11963148 33 18271799138059198479 12091667 2 17704070686281693189 12166972 35 18408324414468854685 12236239 1 18334577927831388696 125118 31 10807940370683024570 12516196 113 18260265257157306900 13073987 5 16199880453501178482 13288520 33 18343020000211965289 13533116 47 18041555846078569082 13668630 136 18408886222334969438 13685833 64 15913329087634749816 13862211 1 18059849593550486477 14251764 18 18342457045694408468 14251764 46 18272932721555803726 14729087 3 10953453042416705087 14933364 13 17095522881206389508 15183329 4 18335419050015916628 15348495 7 14907885128589480934 15419008 47 16128370446134175400 15461852 350 12829494774895290491 1577012 14 18335423430703515976 15849732 13 17385725811272845407 17093844 174 8502653697705268413 18927931 339 18060134363125855087 21150785 3 17603585248655442687 21267235 1 18343586274253594585 21315759 40 18260551125468453198 221357 26 17313101939436118460 22956985 138 17556031195431476606 2297311 6 17775288248423933377 23035841 295 18273215300386627587 23081809 10 18335422335470946904 23522609 53 18191896490034108316 23559900 14 18128808814723139840 246663 6 17775289378084481159 29717793 49 18411986837120542468 300161 21 10737282446140614241 3004659 81 18344146999519854336 3383291 50 17917990611688242479 34797466 226 17346603002367780584 3545911 37 17775284950083923366 4073 2 17313675948866815690 4340502 62 14333411151312110404 59755656 215 17632860802486490022 59755656 520 18040150738632357715 636775 8 18337117864433026551 > 448.72 22.98 1.48 1.06 1.01 0.22 0.09 6.73 3.96 -1.55 -0.23 0.38 -0.01 -1.33 > 964.129 > 248.4 > 2 5 10 $$$$