7593 -OEChem-03292411313D 30 31 0 0 0 0 0 0 0999 V2000 0.0041 -0.0538 -0.6481 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 -0.1573 1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 -0.1455 1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 -0.1115 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5231 -0.0561 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5329 -0.0491 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0749 1.1940 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 -1.2092 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 -1.2116 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0687 1.1985 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2285 1.2885 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2779 -1.1198 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2784 -1.1170 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2206 1.2880 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8302 0.1331 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 0.1288 -1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -1.0926 1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2656 0.6614 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 -1.0754 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2651 0.6823 2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6145 2.1019 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 -2.1862 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7036 -2.1913 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 2.1074 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6580 2.2618 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7484 -2.0223 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7466 -2.0166 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6465 2.2601 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7281 0.2068 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7220 0.1983 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 13 2 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 7593 > 0.6 > 1 15 9 34 52 40 47 55 18 12 44 36 43 14 33 45 51 16 8 29 27 25 42 41 49 11 19 46 26 23 50 17 24 30 7 3 5 28 48 13 22 31 4 2 53 38 39 21 35 10 6 37 20 54 32 > 26 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 0.2 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.2 30 0.15 4 0.45 5 -0.14 6 -0.14 7 -0.15 8 -0.15 9 -0.15 > 4 > 3 1 1 acceptor 6 5 7 9 11 13 15 rings 6 6 8 10 12 14 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00001DA900000001 > 36.8452 > 15.223 > 10014705 185 16588023532894307967 10498660 4 17603299353983493157 11046707 91 15339120139170973219 11089746 13 17603298272126377648 11543360 7 18412262865087081331 12363563 72 15626225727458944418 12596602 18 8214140759190595221 12670546 177 18412544309998994941 12707595 3 16343699949952606210 12892183 10 8718828690914787209 13167823 11 18273214196590809647 13675066 3 8502382130352920328 13760787 5 16558752342613105073 14123260 362 17095528379001839885 1420 369 13973964311464273245 14251718 22 18202001066364241196 14252887 29 12751242489222719094 14528608 73 18261111906695453396 14573314 32 18408886234834483276 15188451 53 11527654268423951285 15239154 128 17022902337172855117 16752209 62 16773516564290144907 17834072 33 18410292531686565382 17870717 6 17917998265408855215 1813 80 14405190594192471352 18186145 218 17603303747718913920 18222031 100 15051728703044158425 193927 3 15339124566965705117 19862831 5 18411982446667024962 200 152 17060619988499940067 20300324 65 18409729569423378365 20325693 3 18342176661802830271 20369508 70 16988837285644222426 20432913 95 12967132713373958068 204376 136 14996001042906689905 20645477 56 14490473088546351019 20645477 70 18341898455069937390 20671657 53 16845570937339848281 20871999 31 18413387648740263891 22289505 5 18260545611253048684 22646028 1 15410895158372376922 23402655 69 18407764724837949496 23503953 91 9151170947985888291 23557571 272 17459205099683778795 23559900 14 18059565918922877176 26918003 58 9367351409670021974 2838139 119 16374414937088828188 29717793 49 17632302246331896588 3060560 45 18409732863879676382 312423 11 15625949780200128650 32948 21 18271242724971115144 34797466 226 18341620368321029765 351380 3 15339121246934945100 4028521 119 17822005389702915237 42 15 10592046864231863192 465052 167 16271929367141130823 474 4 17095245851431256676 4990 188 18410295800557636558 5281201 14 18410579491563496236 5374978 207 11314024664851769846 542803 24 17822011999562378309 5924683 9 10737581535353556641 633830 44 17749390342931990842 77779 3 18411138038911474030 960060 61 18201720647965348668 > 323.4 11.65 1.36 1.17 0.05 0.09 -0.16 0.57 4.8 0 0.16 0 -0.05 -0.01 > 687.034 > 179.7 > 2 5 10 $$$$