70143043 -OEChem-05082406043D 52 55 0 0 0 0 0 0 0999 V2000 3.0721 0.0309 1.7775 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3279 -1.2679 -1.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5635 -0.9594 0.2777 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4812 -1.1006 0.7834 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4646 0.8899 -2.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9366 -0.4420 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -1.2371 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8857 1.0013 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 -0.5628 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -0.6573 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 -0.5761 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9911 -1.0360 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 -0.9669 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0309 -2.6264 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7648 -1.5276 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 0.2322 1.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3308 -0.9969 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 1.7355 -1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5089 1.6585 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0656 -2.4253 -1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1756 0.2191 1.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0854 -3.2206 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 0.6232 2.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5862 -0.3719 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 3.1271 -1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 3.0500 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7869 3.7843 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2155 0.4917 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7406 -0.1316 -1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9692 1.5541 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0616 1.7084 -1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7647 -0.4325 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 -1.5356 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 -1.5906 -0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2793 -3.2622 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2918 -2.0404 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6096 -2.2634 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 0.5867 2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7209 1.2389 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0376 1.1016 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1172 0.5734 2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8867 -2.8881 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1441 -4.3024 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4323 -0.9209 1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0559 1.2488 3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 3.6988 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9446 3.5619 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7483 4.8677 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1249 0.3462 1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2732 -0.7688 -2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4683 2.2399 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6373 2.5213 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 17 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 33 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 4 44 1 0 0 0 0 5 29 1 0 0 0 0 5 31 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 18 2 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 16 2 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 12 20 1 0 0 0 0 12 32 1 0 0 0 0 13 34 1 0 0 0 0 14 22 1 0 0 0 0 14 35 1 0 0 0 0 15 24 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 23 1 0 0 0 0 16 38 1 0 0 0 0 18 25 1 0 0 0 0 18 39 1 0 0 0 0 19 26 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 43 1 0 0 0 0 23 45 1 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 70143043 > 1 > 5 186 179 204 137 87 111 216 46 176 201 154 148 113 188 131 89 36 173 6 160 22 221 32 166 83 17 93 31 187 112 210 35 149 98 184 101 224 146 211 38 55 58 194 212 229 138 88 61 177 135 34 157 132 196 118 205 192 21 230 43 144 72 191 145 104 14 102 228 16 86 159 24 53 207 200 63 103 206 33 220 143 169 47 226 107 222 39 152 164 70 223 162 64 78 80 10 213 109 68 74 133 190 130 30 91 23 217 141 51 181 195 182 170 136 41 77 114 92 214 178 219 171 209 1 126 124 183 128 193 75 60 37 40 52 100 27 50 120 12 2 165 84 225 125 97 185 198 227 123 121 199 105 99 26 3 129 106 140 20 11 81 180 66 153 110 59 15 167 156 134 161 202 79 71 57 155 215 9 65 42 142 7 67 139 108 158 117 119 82 218 174 163 8 28 150 122 54 147 25 76 62 85 203 197 172 69 44 95 151 115 175 45 49 73 29 48 18 13 208 116 56 189 19 4 90 168 96 127 94 > 48 1 -0.57 10 0.54 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 0.44 16 -0.15 17 0.54 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.55 30 -0.15 31 0.16 32 0.15 33 0.37 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 7 0.09 9 0.12 > 8 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 5 24 28 29 30 31 rings 6 6 7 12 14 20 22 rings 6 8 18 19 25 26 27 rings 6 9 11 13 16 21 23 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 042E4C4300000005 > 102.3064 > 45.673 > 10 15 11963397332355709139 10066227 112 18333729118340839397 10554248 39 18059858337850934439 10835480 77 18409447020419890315 11007060 377 18040720320690381547 11135609 127 18341606070834051280 11135609 187 18198343051461569624 11386260 185 18410579474742596548 11456790 92 16298652933036244328 11475781 23 17967530194265799739 11991303 11 18201994461254076607 13782708 43 11959740369371377737 14556957 393 17846509110398743353 14664723 55 18268145354695642725 14849402 71 14201700649490093671 14904525 67 18188194435047986453 15082195 135 18342740732094591144 15183329 4 18411136892820052219 15276724 80 18410291376889580317 15352257 5 11600009864499216045 15475509 35 11167956761721960996 15684393 108 18129090290607251175 15840311 113 18334298656784844005 16994733 274 17968089867761087113 20505436 4 11891634437736336074 21033648 29 17168430466837050114 21421861 104 8285927805666711470 21424621 283 17167860855642599817 21781055 127 15864347996543806672 21792965 131 8069448259545730113 21792965 169 18059311906051394431 21814621 53 18113345223519466115 22033318 11 11458968820418842015 23081809 10 17489877029176804107 23522609 53 17201670880597908809 24771293 8 17386004052070435292 249057 25 17775015539469777328 3004659 81 18201441350743383050 3534868 343 17845948316338964810 3633792 109 18413111641220140738 3663271 9 8214145162059704503 4093350 32 18334857225185606534 44317340 157 18407761443066288622 44880568 143 18333168376005915493 504579 68 18130799961909244270 5104073 3 13479951470084470481 5758199 1 14924232586816182115 5951187 136 17531246218860363064 59682541 52 18413388726328629605 6328613 192 18411698799339176185 9689198 14 17676211235071833035 9937071 3 12247385831988262069 > 611.28 24.29 3.33 1.8 42.54 1.71 -0.29 6.37 10.94 -8.18 1.08 0.94 0.41 1.38 > 1344.483 > 326.5 > 2 5 10 $$$$