15051721 -OEChem-04162412443D 55 58 0 1 0 0 0 0 0999 V2000 -2.0757 0.0071 1.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7394 -0.1199 -0.1761 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7367 -2.5802 0.9713 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 4.3857 -1.2079 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 -1.9040 -2.2009 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5990 0.9548 0.4325 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4979 -4.7343 0.6879 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 0.1478 -3.3214 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6377 0.5535 1.4425 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7603 2.6418 0.3404 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7732 0.5080 1.6922 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.8877 -3.9575 2.7643 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1156 1.5850 -0.3881 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3393 2.5117 0.4815 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3566 0.1553 0.0657 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7924 1.9723 1.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4552 -0.8804 -0.6812 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0022 -0.7292 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 -0.0410 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3449 3.7255 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8894 -2.3322 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0384 -1.2515 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6301 0.1135 1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7027 4.0409 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6586 -0.4150 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3635 -1.0953 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0777 -0.2492 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 -3.8363 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -1.0651 -3.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 -1.8740 -4.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9001 1.2364 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3108 2.5257 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 1.7150 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7474 3.3015 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 2.2796 2.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2023 2.3871 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5506 -0.6921 -1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 -3.0364 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9307 -2.4966 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8217 -0.6142 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 0.6436 2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6853 5.0461 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9913 3.3303 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4429 3.9979 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -1.5020 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1415 -0.2161 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6777 -1.1029 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0916 -4.8238 3.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 -3.1843 3.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5107 -2.3671 -4.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 -1.2121 -5.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 -2.6101 -4.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2296 2.4394 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3517 2.7436 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6834 3.3406 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 40 1 0 0 0 0 3 21 1 0 0 0 0 3 28 1 0 0 0 0 4 20 2 0 0 0 0 5 22 1 0 0 0 0 5 29 1 0 0 0 0 6 27 1 0 0 0 0 6 31 1 0 0 0 0 7 28 2 0 0 0 0 8 29 2 0 0 0 0 9 31 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 28 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 26 2 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 29 30 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 15051721 > 1 > 2 196 115 45 73 211 178 137 1 130 232 60 27 98 76 214 193 79 177 174 78 33 209 238 93 26 129 195 7 138 134 126 55 30 179 110 215 63 212 229 80 118 208 64 104 201 172 183 144 163 143 112 222 25 109 123 206 106 15 28 176 213 50 51 72 220 17 160 95 94 71 181 40 173 99 16 175 11 180 116 230 96 189 56 202 89 239 216 190 167 81 65 77 125 226 119 67 223 191 3 36 205 170 182 91 233 227 168 66 113 124 132 47 140 161 192 225 184 61 87 169 114 122 194 217 57 4 237 37 146 224 49 127 92 236 6 88 90 162 188 142 24 59 108 147 234 74 151 13 139 105 20 197 107 75 14 102 128 136 52 235 158 200 69 166 133 187 150 9 221 31 101 157 149 152 38 18 141 165 120 42 86 186 100 210 23 58 185 155 48 199 22 207 159 228 111 156 62 82 21 8 70 44 68 148 83 54 97 34 29 145 164 218 41 198 39 53 153 43 231 117 103 19 46 203 154 12 84 121 32 5 171 219 10 135 131 85 204 35 > 39 1 -0.26 10 -0.36 11 -0.49 12 -0.8 13 -0.05 14 -0.05 15 0.65 16 0.46 17 0.14 18 -0.14 19 0.1 2 -0.68 20 0.57 21 0.28 22 0.08 23 -0.15 24 0.06 25 -0.14 26 -0.15 27 0.42 28 0.78 29 0.66 3 -0.43 30 0.06 31 0.66 32 0.06 33 0.1 34 0.1 4 -0.57 40 0.4 41 0.15 45 0.15 48 0.37 49 0.37 5 -0.23 6 -0.43 7 -0.57 8 -0.57 9 -0.57 > 9.8 > 10 1 12 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 11 15 17 18 19 rings 6 18 19 22 23 25 26 rings 7 1 10 11 13 14 15 16 rings > 32 > 0 > 4 > 0 > 0 > 0 > 1 > 2 > 00E5ABC900000002 > 105.9221 > 51.399 > 107951 10 18341041909208813297 10906281 52 18059307516837612673 11763715 3 17681294452866780202 12107183 9 17973709295939278882 12160290 23 18051730739588262131 12422481 6 17699877268849672418 12788726 201 18264750190719652947 13383661 66 14330838388223637604 133893 2 15983434940948625838 13911987 19 17275381010716722168 13965767 371 17172644658277296429 15219462 58 18194373771809983914 15463212 79 18189039928690926985 15876981 60 18042687389298359268 17492 54 17630578237763911573 17980427 26 17832683704634380190 20101258 96 18050566536513980594 20600515 1 18051715500844121619 21033648 29 18190191083258807036 21304303 282 18262786402965093599 23559900 14 17772179809357563634 238 59 16986589741636894492 27425 322 18264765471886341461 2838139 119 18193262019378142948 3493558 16 17534051158320714757 376196 1 17986377893967223384 394222 165 17765705824773784675 469060 322 17700121390559671654 497634 4 17895745327316399758 5080951 261 15912463849773253918 9981440 41 18202273680950637986 > 590.78 9.16 5.3 2.97 17.57 0.4 3.86 -10.64 -3.32 -7.82 -1.14 0.41 3.17 2.61 > 1271.063 > 321.1 > 2 5 10 $$$$