11151159 -OEChem-03242310343D 41 44 0 1 0 0 0 0 0999 V2000 -1.0464 -0.2860 1.7127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 2.1453 -1.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 -1.6577 0.9508 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8250 -1.8451 -0.8353 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3401 -0.4556 -1.5133 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 1.9909 0.8766 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2463 0.9148 1.5386 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1610 1.1181 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3369 2.8815 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 0.5827 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 -0.1510 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 1.2015 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1464 1.4164 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 -0.3752 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 -1.1630 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3599 0.8386 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 0.4049 -1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0224 -0.7224 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9412 -0.8762 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2501 -0.1196 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9686 -1.1871 1.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6754 -3.1252 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1870 -1.5305 -2.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6208 2.5974 1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0703 1.2622 2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 3.5460 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 3.5257 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2377 2.4090 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 -0.8599 2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8165 -2.1253 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 1.3107 -2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8180 0.6188 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 -0.6872 2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6032 -0.5035 1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5690 -2.0485 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7148 -3.5843 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4583 -3.7722 -0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8349 -3.0760 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4241 -1.2881 -3.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9207 -2.4543 -1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1416 -1.6810 -2.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 11151159 > 0.6 > 1 7 4 3 8 5 2 10 9 6 > 28 1 -0.36 10 -0.14 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.08 21 0.28 22 0.28 23 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 4 -0.36 5 -0.36 6 0.14 7 0.42 8 -0.14 9 0.28 > 3.6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 6 7 8 11 rings 6 10 12 14 16 18 20 rings 6 2 6 7 9 10 12 rings 6 8 11 13 15 17 19 rings > 23 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 00AA273700000001 > 103.6287 > 46.074 > 10062212 137 18187360978925303049 11578080 2 18263059090112597548 11796584 16 18343016679669528127 12363563 72 18059859484432946705 12553582 1 18335999583396532658 12788726 201 18118413847163708172 12892183 10 15554732170006639691 13103583 49 14764358145138504487 13544653 18 17203604882785618633 13583140 156 15840706245746375920 13965767 371 11671524299592367899 14251751 18 18338504335467962339 14576447 43 18261957448269700198 14848178 5 18131348605026390031 14950920 106 14476962272273867926 15163728 17 10954004911449240431 15342816 4 18409729573501989870 15510800 12 18060696195613144895 17349148 13 17676764271908497744 1813 80 18272655674970151361 18186145 218 14779553361458740920 192875 21 17676767570401176352 193927 3 18131073761726934983 19862831 5 17313105211531050840 200 152 17822290141765916704 20626108 58 18334845143395195194 20739085 24 13830132797884048160 20775438 99 17399214839435933211 20775530 9 17696188484711919895 21475661 188 11242248588846260047 21864079 5 11674883333015839991 22393880 68 18334017189791159660 23227448 37 12108373489095653959 23379529 103 18197507426930346751 23402539 116 18041830706399312304 23557571 272 17987507114126691200 23559900 14 17917153780444431660 2838139 119 12324502286739899439 3009799 131 15213293090009926450 394222 165 14186751877986521851 44062 13 18410289225342748863 463206 1 18335977662132276771 633830 44 15647334078927926613 7808743 9 9294995908005351762 7970288 3 18201449102753508847 90316 7 13901915526942366195 > 443.98 9.78 2.6 1.76 0.74 0.18 0.24 8.51 2.32 -2.3 0.35 2.14 0.43 -0.23 > 985.319 > 237.8 > 2 5 10 $$$$