69903052 -OEChem-04192400383D 55 57 0 1 0 0 0 0 0999 V2000 -5.5434 -0.7060 -1.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7893 -0.6969 0.1822 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 2.0057 -0.6016 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5083 1.2062 -0.3157 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1263 -0.6715 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 -2.2046 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5379 -0.1656 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 -0.1517 0.4825 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1343 -2.7511 -1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 -0.7153 -1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5346 -2.2390 -1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0952 1.3640 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -0.7280 1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 2.0058 1.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4061 -1.2806 1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3926 3.3958 1.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 3.3564 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3600 -0.4908 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 4.0916 0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7237 -2.5835 1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6314 -1.0036 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 -3.0964 1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 -2.3064 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6258 -0.1803 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4301 2.1543 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1286 2.3914 -2.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 -0.2957 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 -2.5701 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 -2.6235 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8165 -0.4602 0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5862 0.9282 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4427 -0.5358 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1274 -3.8466 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8642 -2.4575 -2.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 -0.3029 -2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 -0.3854 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2412 -2.5949 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8620 -2.6529 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 -0.1540 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 0.2742 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 -1.3398 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6981 1.4574 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6433 3.9360 2.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 3.8513 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0722 0.5088 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 5.1750 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9902 -3.2113 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2422 -4.1107 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9350 -2.7235 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7832 1.5945 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4498 1.7730 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3427 3.0888 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1077 2.7647 -2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2231 1.4683 -2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8207 3.1291 -2.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 2 39 1 0 0 0 0 3 12 1 0 0 0 0 3 17 2 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 4 50 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M END > 69903052 > 1 > 1 74 14 90 194 114 198 134 163 71 206 20 181 234 125 95 145 211 168 42 100 164 133 207 231 201 148 241 159 29 112 25 162 184 84 173 232 197 88 151 160 179 174 31 240 19 217 175 85 208 212 77 76 129 161 236 105 152 43 143 21 218 165 26 170 221 61 67 62 127 210 117 109 187 230 227 242 16 124 44 186 146 171 59 192 191 180 46 108 4 189 113 101 91 147 23 144 216 63 213 49 137 48 141 239 136 154 223 123 130 34 53 172 188 233 79 178 128 12 132 156 55 126 39 190 203 229 153 122 51 243 72 195 238 139 73 214 102 36 215 193 92 13 224 107 209 106 103 81 17 155 140 235 200 177 24 220 225 196 99 157 142 66 199 110 57 182 150 41 228 176 83 22 166 120 82 38 86 64 93 18 167 94 185 131 135 119 204 33 87 202 116 78 115 5 237 121 65 118 205 52 15 219 70 169 40 111 226 149 97 183 68 96 69 47 58 104 7 158 54 80 222 75 10 27 45 89 28 138 8 60 11 56 30 50 37 35 32 3 98 2 6 9 > 29 1 -0.57 12 0.17 13 0.41 14 -0.15 15 -0.14 16 -0.15 17 0.16 18 -0.15 19 -0.15 2 -0.9 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 0.54 25 0.3 3 -0.62 39 0.36 4 -0.73 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.37 8 0.41 > 9.2 > 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 acceptor 1 4 donor 6 15 18 20 21 22 23 rings 6 3 12 14 16 17 19 rings 6 5 6 7 9 10 11 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 042AA2CC00000001 > 51.3269 > 40.596 > 10670039 82 17603866663819116447 10675989 125 17901671457981479994 10764073 3 18046874235509916008 11621639 336 17333659276149681841 12342043 65 17827953867563177474 12788726 201 17977388235707299906 13134695 92 18060429031820255232 13583140 156 18341901839156273535 13944108 23 17395844372614113341 14251764 38 18190731123962322473 14347329 18 17386282082768334421 15183329 4 18268994185338424311 15419009 47 17557707954436230401 15961568 22 17465379020935900581 16988056 13 18412257355035294692 16992727 255 17970074339988109420 17349148 13 15913334593229377327 17980427 23 17417548924907379250 21133410 127 17825943995263752237 22289505 5 18411138013700839654 22393880 68 18335696152842845435 23559900 14 18339926016634124378 312425 83 18199733890821058551 4015057 19 18202283619457079171 437795 70 18268713805451747861 437815 12 18271528585415228148 44802255 64 16457460083883575772 46194498 28 18339366386711547479 508180 173 18336266717657290529 508706 21 18114453539993546925 5252454 2 17531516582566424239 5281201 14 18339369685341272603 57124632 79 17913490426849535672 7399639 24 17691130752334353115 7471813 234 17561090210989946088 9709674 26 18265614462714505059 > 514.26 13.08 4.77 1.75 7.26 3.42 0.19 -2.53 7.89 -1.67 -0.63 0.41 0.37 5.22 > 1076.414 > 287.7 > 2 5 10 $$$$