170819 -OEChem-04182410213D 56 61 0 1 0 0 0 0 0999 V2000 4.5076 -0.1593 -0.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3146 -0.9191 1.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9506 -1.8855 -0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3287 0.9711 -0.5733 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1797 2.1601 -0.2281 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0885 1.0993 -0.0013 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9508 -0.3712 -0.0825 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6560 1.9864 -0.0100 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0241 -0.0477 -0.4488 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7632 2.3974 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4537 -0.5324 -0.5313 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3671 0.4312 0.1911 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2738 0.6426 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 -1.5688 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 -1.3724 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 2.3572 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3513 1.9616 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0011 -1.8762 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2033 -0.1429 -1.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5909 0.1108 1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6001 -0.5281 -2.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5010 0.4798 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5141 -2.0069 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -1.2085 1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1901 -0.8296 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0398 -1.1488 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2653 0.9555 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 3.0406 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 1.0749 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9617 -0.3408 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 2.7539 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8316 3.4232 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5526 1.6888 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 -1.7513 -1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 -2.4848 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4003 -1.4046 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 -2.2217 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5881 3.2030 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7546 2.6604 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9717 2.2296 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7467 2.5275 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 -1.9769 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 -2.7258 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6652 0.7530 -2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 -0.9906 -2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 -0.2928 -2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 0.0823 2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2563 0.8547 2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 0.3949 -2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -1.3656 -2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6489 -0.6122 -2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0507 1.3233 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8237 -2.9165 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8578 -2.0826 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 -2.0667 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0432 -1.2803 2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 25 2 0 0 0 0 3 26 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 27 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 28 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 29 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 19 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 18 1 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 22 2 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 23 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > 170819 > 0.6 > 1 > 20 1 -0.43 10 -0.2 11 0.14 12 0.28 13 -0.18 2 -0.57 22 -0.14 23 0.06 24 0.06 25 0.49 26 0.66 28 0.1 3 -0.57 31 0.1 32 0.1 33 0.1 4 0.09 5 -0.19 52 0.15 8 -0.06 > 2 > 7 1 2 acceptor 1 3 acceptor 5 1 12 20 24 26 rings 5 6 9 12 16 17 rings 6 11 13 18 22 23 25 rings 6 4 6 7 9 14 15 rings 7 4 5 7 8 10 11 13 rings > 26 > 8 > 0 > 0 > 0 > 0 > 1 > 10 > 00029B4300000001 > 87.8936 > 35.615 > 10319926 262 18200302200935934914 10366900 7 14129060313465958820 11607047 403 16047839199823735123 12166972 35 17894634768093755188 12236239 1 17967256369063653860 12403259 226 18409442587945725132 12422481 6 18131075913558161383 12553582 1 18410002243421080492 12633257 1 16773512260811775737 12788726 201 18200891641799680193 13009979 54 18341054030208520136 13140716 1 18268989967453666787 13224815 77 18341612641748697437 13533116 47 18260268581139760146 13583140 156 15482087433055095902 13675066 3 17989485225364261374 13862211 1 18412544345134433567 14178342 30 18198911305293451648 14341114 176 18410856564256523424 14341114 328 18342464785151538331 14420673 8 18053665776932052814 14790565 3 17184476954013140077 15042514 8 18339362946363803968 15196674 1 18410855490304027501 15209289 33 18334857199379074362 15788980 27 17967809448971316775 15927050 60 17476645746328394557 17349148 13 18186802473941396282 17492 89 18410571825152666582 1813 80 17530962513993656013 19784866 240 17676491631141496311 200 152 17095241415051663181 20028762 73 18343298201633183007 20261772 1 18273214222413159359 21033648 29 17345453930389300458 21267235 1 18408892823388375962 21792934 111 18413387632161924673 22182313 1 17916591912236986317 23402539 116 18342168973437045247 23522609 53 18046662011853013404 23557571 272 17989213615895956433 23559900 14 18201166438112151966 23598288 3 18272643558999369725 25147074 1 18263099789327702516 2838139 119 13900530018011623779 3004659 81 18040714779311565659 312423 11 18335146405481683500 335352 9 18410573955683071829 3472631 163 9655568630437373738 350125 39 18411984658886795120 3680242 22 18410020944199317649 392239 28 18337687390192115411 465052 167 18334582360089958170 5104073 3 18342458148931727305 59755656 215 18338235964146503406 > 517.46 11.59 2.43 1.32 0.4 0.83 0.22 -5.89 -3.54 0.25 -0.21 -0.33 -0.15 -0.47 > 1142.112 > 277.1 > 2 5 10 $$$$