21637794 -OEChem-03242316373D 49 51 0 0 0 0 0 0 0999 V2000 -2.7039 -1.6336 0.6990 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3119 0.5964 0.8904 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 1.5497 1.7906 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 -2.9679 -1.5625 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 3.5502 -1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 3.0257 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7028 3.4837 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9273 2.2207 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 2.1124 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2067 0.0105 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7317 -1.2839 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9758 -0.3121 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5131 1.2805 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4185 -1.8061 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 -1.3573 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5731 0.9494 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5794 1.9673 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2682 -1.0298 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2538 -0.4369 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0619 0.6992 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 -2.5853 -0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -3.0269 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 -3.4224 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4594 -1.9194 2.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3835 0.3358 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 3.0203 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 4.5978 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 2.4159 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0874 3.8772 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 3.9359 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9027 4.1063 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7204 2.8919 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6180 1.6032 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0903 -0.0723 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2761 0.1553 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 -1.1369 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5031 -2.0510 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 1.0175 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 2.8456 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3278 -0.0980 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1727 -3.6760 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0288 -4.3765 -1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0391 -3.8427 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8315 -2.9258 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 -1.2104 2.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3886 -1.8911 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3120 0.2849 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2342 -0.6217 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4704 1.1424 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 24 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 13 2 0 0 0 0 4 21 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 21 2 0 0 0 0 16 38 1 0 0 0 0 17 20 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 21637794 > 0.6 > 1 12 5 4 10 6 9 11 7 3 8 2 > 27 1 -0.36 10 0.06 11 0.14 13 0.45 14 -0.14 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.08 22 -0.15 23 -0.15 24 0.28 25 0.28 3 -0.57 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.45 7 0.14 8 0.06 9 -0.14 > 3.2 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 6 14 15 18 21 22 23 rings 6 9 12 16 17 19 20 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 014A2AA200000001 > 102.4341 > 30.451 > 10165383 225 18201998841798198016 10366900 7 18262530169189733170 10675989 125 16898473115019291975 10871710 139 17979634864116194462 10906281 52 18263383416499389437 10967382 1 18410292488874152884 1100329 8 16752965962080988254 12035759 4 17910661387473079783 12156800 1 14210462902169115188 12293681 4 16539890963573563006 12403259 226 17907016175266179103 12403259 327 17385718123302069178 12422481 6 18118988003509023859 12539773 59 17197434625420408942 12633257 1 17831862347941589232 12645989 146 18198059179714415798 13122387 1 17762616192609808172 13140716 1 18264766739212657336 13402501 40 18266176141383902304 13583140 156 17605253113226818874 1361 2 18412819192844724807 13965767 371 18197753636151363472 14026960 21 18410858776101767050 14178342 30 17115782774597434320 14223421 5 18121217584744801020 14725015 67 18046332042462925392 14790565 3 18119823644572528908 15403338 16 17242146016539604073 15685185 35 16807870999998912252 15840311 113 17557723374049169513 19591789 44 18194409024204840004 1979834 28 18412830183259886129 19930381 70 18267300941546989149 20510252 161 17831023429375775657 20600515 1 17531825549401897837 20681677 76 17977378344080657855 20775438 99 17327692295280302365 20905425 154 18122066399437490868 22113638 7 18266170811076761380 23419403 2 17968363564541111845 23559900 14 18336831892245190155 238 59 17690806035695413420 2748010 2 18266451027875577844 3493558 16 16623218642539057177 350125 39 18412823577948181690 3524813 1 18343576318366649288 44154327 71 18408606993673575484 6287921 2 18129385908193406887 81228 2 17756168699426722799 9709674 26 18266182734132789171 > 491.01 7.22 4.78 1.26 3.07 1.06 -0.3 0.52 -2.49 -1.94 1.63 0.07 -0.46 0.89 > 1045.27 > 272.8 > 2 5 10 $$$$