1637101 -OEChem-06191315493D 53 57 0 0 0 0 0 0 0999 V2000 2.9596 2.1994 -0.8764 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9211 0.2238 1.5186 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 -1.1819 0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9269 -0.6792 0.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9353 1.7267 0.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9716 0.9206 2.1988 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 -1.5836 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 -1.6770 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9339 -0.8688 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 -0.6341 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2527 -0.4794 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4386 -0.9030 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0929 -1.3024 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 -2.4077 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 0.1557 1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5443 -2.2674 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7688 -2.6818 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0727 0.2460 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 0.5575 1.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 -0.8716 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3963 -0.1147 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5597 -0.8472 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7036 -0.1421 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7084 1.2316 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6204 0.5933 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1078 0.9542 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3971 1.2865 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5694 1.9762 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7022 0.5104 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2101 1.6617 -1.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6976 2.0225 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2486 2.3761 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7254 -0.8892 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8691 -1.8359 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2228 -3.1808 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 -2.9294 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8529 -2.6209 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5328 -3.7019 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3668 -2.5271 -2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9178 0.4887 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5921 1.5587 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4201 0.4492 2.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5195 -0.3199 -1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4093 -1.8134 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5745 -1.9303 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8267 0.0484 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4680 0.6885 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5937 3.0588 -0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1178 0.4502 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5292 0.5491 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8635 1.9348 -2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5067 2.5787 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7086 3.2073 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 13 1 0 0 0 0 3 20 1 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 24 1 0 0 0 0 5 29 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 24 28 1 0 0 0 0 25 30 1 0 0 0 0 25 46 1 0 0 0 0 26 31 2 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 32 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 1637101 > 0.8 > 1 186 179 146 63 223 156 135 205 165 188 24 160 232 212 177 210 108 149 175 228 111 49 159 95 157 185 231 60 176 59 113 218 191 164 166 148 182 64 198 150 200 30 82 216 194 161 102 66 98 219 61 138 195 174 144 152 147 213 208 183 55 172 51 97 134 105 121 137 181 118 234 19 178 101 100 77 163 189 83 42 114 153 54 192 142 127 207 123 196 133 75 199 112 53 103 94 48 34 132 184 110 220 92 58 99 88 171 71 202 197 32 193 209 155 215 158 206 23 72 168 120 65 129 130 10 229 107 222 214 50 140 7 167 204 44 79 56 217 18 80 225 12 73 70 17 169 6 22 81 235 78 170 8 211 224 233 117 13 89 57 115 106 201 25 76 128 139 173 203 227 62 33 180 126 14 116 26 43 41 122 96 35 87 187 4 20 74 91 90 125 109 93 154 162 151 143 27 221 37 28 45 15 145 39 5 9 84 16 67 11 190 38 52 47 3 119 136 40 124 131 46 69 230 21 68 226 141 2 86 31 85 29 104 36 > 41 1 -0.18 10 0.08 11 -0.14 12 0.28 13 0.08 14 -0.15 15 0.71 16 -0.15 17 0.14 18 -0.14 19 0.14 2 -0.23 20 0.42 21 -0.14 22 -0.15 23 0.08 24 0.08 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 0.56 3 -0.36 30 -0.15 31 -0.15 32 -0.15 35 0.15 36 0.15 4 -0.36 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 51 0.15 52 0.15 53 0.15 6 -0.57 7 0.03 8 -0.17 9 -0.12 > 5.6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 4 5 23 24 29 rings 6 18 25 26 30 31 32 rings 6 2 7 8 9 10 15 rings 6 21 22 23 24 27 28 rings 6 7 10 11 13 14 16 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0018FAED00000001 > 106.7721 > 45.856 > 10076449 9 17489589009213584055 10209105 3 18266178324378198326 10280341 67 17677886830795846405 10554248 39 18130790001532529742 10763959 59 18041283244088002012 11135926 11 17988934353244556879 11181472 205 17968100777399641748 11297750 10 17412737685796183939 11456790 92 17821443569790318248 11578821 258 18340207496455344120 12236239 1 18342459292321448522 12373685 5 16702018652416145278 12664476 115 18410856577896046401 12838862 33 17917419935636378960 13540713 4 17201057430920589619 13540713 5 13336463119511393923 1361 4 11239733958667197276 13668630 136 11815897855551849066 13690498 29 17773022276125981559 13726171 33 17899410893084165893 13911987 19 18059851728629540503 13914758 101 18187362143051331042 14028597 1 15213293093313779236 14117953 113 18271815614465290596 14444916 359 13984660322283412560 14747282 305 14202501003581440064 14767858 380 17489587844517220027 15142383 8 18113617890040186228 15183329 4 18272661160012497608 15461852 350 16917067797785605070 15604295 49 18336541729020041140 1577012 14 18337396066934022222 16994733 274 18187362168657851616 19302320 297 17894919533242878749 20105231 36 11602817983179774360 20511986 3 18201150062061390774 20715895 44 18413394245820645126 21033648 29 17530689809487914838 21150785 3 15195566801331156520 21223535 225 18040426690164568573 21298829 104 18343026566463009233 21756936 100 17676204676662352331 21859007 373 18187360996047364708 21987483 16 12181858250049770405 22122407 14 17531541956896073141 23522609 53 12830357809218115959 23559900 14 17489018383282621979 23569943 247 11022181285703670924 23576562 1 17987786549062319517 2838139 119 18187080676611957373 3633792 109 18200880587112717254 4093350 32 17458620069667577162 504843 32 18130786798088879095 5104073 3 13840853066203616343 5385378 56 16081080446876047226 54039377 194 15194992900287304005 563151 74 16877942694576843955 57724786 102 16879357912234288172 5937810 71 18200032816904851969 6009941 240 18187650227824760426 6058803 2 16626605198513998851 6081469 158 18343586214656912796 6201320 215 17895741895094835548 6201320 82 18338530625000367221 636775 8 9871467647199030720 6371009 1 18273221897805177928 9896288 288 11314570010383384055 99344 41 18342458145211889302 999808 66 9727632821835016981 > 631.07 25.07 2.55 1.45 18.3 0.06 -0.24 -16.23 2.67 -1.95 1.05 -2.09 -0.31 0.87 > 1396.142 > 339.7 > 2 5 10 $$$$