76045826 -OEChem-04242420143D 53 56 0 1 0 0 0 0 0999 V2000 -2.5705 0.1360 -1.6230 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6513 -2.5588 1.3748 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 -1.0405 -1.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 1.0008 -2.7493 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6225 1.4390 -0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 1.0874 -0.3337 N 0 0 2 0 0 0 0 0 0 0 0 0 0.7860 -0.7241 0.9030 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -0.2561 0.2946 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3287 0.3600 0.7944 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6759 0.9400 2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5508 2.4612 2.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7995 2.2633 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9871 3.1697 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1366 0.4393 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1199 -0.3535 -0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2536 0.4317 -1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2123 -1.5245 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 -1.0199 0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4796 0.0457 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4382 -1.9105 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5718 -1.1254 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8828 -1.5384 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3168 -0.9282 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2665 -2.1891 0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5383 -0.3393 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5600 -1.1519 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7049 1.0449 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7483 -0.5801 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8930 1.6169 -0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9148 0.8042 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 -0.6870 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 0.4850 2.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7144 0.6707 2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5137 2.7386 2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1495 2.8204 3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7129 1.9533 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0776 2.8302 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5672 4.0644 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0975 3.5234 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 -1.4714 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2057 1.3480 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3453 -2.1548 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3560 0.6649 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4980 -2.8263 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4232 -2.1732 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7451 -2.0937 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5033 -0.6668 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0587 -2.9014 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4614 -2.2326 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 1.6988 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5426 -1.2120 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0233 2.6947 -0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8396 1.2496 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 5 14 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 40 1 0 0 0 0 8 18 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 76045826 > 0.8 > 1 220 229 117 230 161 89 194 224 166 154 219 38 136 182 204 131 238 196 143 234 64 78 137 201 160 237 120 66 45 17 61 156 177 217 192 132 202 119 159 81 75 174 139 57 223 144 178 165 104 197 184 227 92 10 221 208 112 226 195 225 53 171 152 135 18 175 203 126 9 62 157 198 118 199 122 105 179 133 147 213 20 163 80 180 173 188 96 48 29 228 50 212 141 185 150 193 164 71 60 130 113 110 79 187 49 34 127 14 134 83 37 190 167 88 65 214 46 42 116 206 209 73 210 155 39 169 151 215 30 72 176 16 168 235 51 35 186 158 138 205 231 218 93 59 211 170 41 114 115 33 101 153 146 52 162 74 232 47 82 43 128 95 90 68 22 207 26 67 106 172 140 7 100 148 124 84 145 3 111 2 4 15 233 44 6 91 125 40 77 21 149 98 58 31 12 123 36 121 23 5 54 222 216 181 109 94 24 107 129 87 69 108 76 86 27 13 103 142 32 85 25 102 200 8 55 28 189 99 97 70 236 19 63 191 56 183 11 > 38 1 1.45 12 0.36 14 0.57 15 -0.01 16 -0.15 17 -0.15 18 0.44 19 -0.15 2 -0.08 20 -0.15 21 -0.14 22 0.14 23 0.17 24 -0.11 25 0.05 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 4 -0.65 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.85 7 -0.49 8 -0.57 9 0.42 > 7.2 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 2 8 18 23 24 rings 6 15 16 17 19 20 21 rings 6 25 26 27 28 29 30 rings 6 6 9 10 11 12 13 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 04885E0200000001 > 63.2167 > 40.615 > 10 15 9367341540310208766 10076449 9 18335708277825529747 10299344 5 16845859000970574214 10577160 103 16299246772145908181 10595046 47 18335701594624035586 10674148 151 15554450695742520582 11135609 187 18040431075157144913 11456790 92 9439125411951511247 12082328 90 18200877280124588468 12107183 9 9799693697143582370 12373685 5 15140955193294636864 12596602 18 18336263457745178094 12788726 201 18201434736398360315 13673619 4 16415478246847047018 13690498 29 17917990547252969120 13726171 33 16009851842399477645 13941219 33 12751240294309957540 14347424 109 10879989156412908614 14444916 359 16200439065126305279 14674994 50 17969236697064916067 14675019 173 14476965596895008258 14840074 17 17561358483142464167 14856354 85 18059856194731072519 150020 25 18114180847576175094 15003188 100 18113620114833369300 15021287 119 11743832564832605811 15064986 266 18041287560761898939 15142383 8 10735879469999975650 15361156 5 15769484447948984204 15461852 350 13840276900456646594 15537594 2 17060329708893462462 15721738 202 18202565086060146088 16994733 274 16515954870910820853 18335252 98 18040718077957777683 20105231 36 18273220810983370694 20554085 129 14418124145476122128 21033648 29 16081657652079189100 21049683 271 18261111919670630101 21120745 212 18201159854123375721 21150785 3 18113057147335899734 21403212 168 9943533994232426625 21639891 77 11963978974059959933 21859007 373 9943264626526313986 23559900 14 18336539529505584313 23569917 315 18260828156104709498 24180151 214 17967816028750582136 2838139 119 10159699093246245795 335352 9 18341041957777715501 34797466 226 16917347065856325368 3552219 110 18272100408924681129 4098825 35 17822283531494613510 4325135 7 18113337530847890718 437795 51 18337951302677845432 439807 62 16271936982909561158 44317340 157 18271522100568674092 497634 4 18336263435990864261 6081469 158 14477240462359589507 6371009 1 12179842779809449143 6371380 46 13398630562879646926 6394761 36 14045747023379488939 6691757 9 13190345642871671416 70634741 139 18335420158265302049 > 592.53 21.83 2.59 1.74 17.98 0.76 -0.11 -5.95 -6.53 -0.7 1.25 -1.15 0.52 -0.97 > 1253.264 > 331.6 > 2 5 10 $$$$