68266165 -OEChem-04162402313D 46 48 0 0 0 0 0 0 0999 V2000 -5.7195 -0.1532 2.0672 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 2.1683 -1.0244 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6182 -1.5451 0.4204 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3902 0.7672 0.1647 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2340 -1.2989 0.0844 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2810 2.7743 -0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3682 -0.9305 0.6407 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9089 -2.5574 -1.8892 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9779 -1.2873 -1.9367 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3959 1.0372 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1709 0.1322 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1513 1.5952 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9615 -0.4315 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 0.8925 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1682 1.4348 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4346 -0.4385 0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6968 0.1916 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9180 0.4853 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3038 -0.5129 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7247 -2.3358 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6174 1.1601 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0745 2.6460 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 -1.7744 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7855 -1.7181 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 3.2703 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4098 -1.8648 0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0172 -1.7068 -1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1316 0.4916 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0330 1.8716 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5247 -0.7000 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4521 0.7178 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -0.0526 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 1.3775 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 -0.1119 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8758 0.2104 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6692 -3.2648 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 3.1440 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1297 -2.6906 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7974 -2.0961 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2889 4.2170 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3087 -1.5626 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5129 -1.5384 1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3346 -2.9571 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7631 -2.8547 -2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7371 -2.9189 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 -1.6892 -2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 21 2 0 0 0 0 3 13 1 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 21 1 0 0 0 0 4 34 1 0 0 0 0 5 16 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 12 2 0 0 0 0 6 25 1 0 0 0 0 7 17 1 0 0 0 0 7 23 2 0 0 0 0 8 27 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 27 2 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 22 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 33 1 0 0 0 0 19 24 1 0 0 0 0 19 35 1 0 0 0 0 20 24 2 0 0 0 0 20 36 1 0 0 0 0 22 25 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 68266165 > 1.2 > 1 75 104 80 43 52 63 83 35 95 109 88 91 96 99 81 94 51 42 70 16 77 48 106 92 40 100 39 84 49 32 98 105 112 46 23 86 64 58 8 111 53 113 102 47 78 69 65 28 85 41 21 108 12 90 110 74 57 71 116 34 4 37 93 31 25 29 60 62 13 20 30 22 15 7 2 61 97 38 10 89 79 103 11 59 55 56 17 19 118 82 44 73 107 87 45 115 6 68 3 26 117 114 119 54 67 72 33 101 76 14 18 27 36 24 9 50 66 5 > 39 1 -0.57 10 0.14 11 0.06 12 0.17 13 -0.2 14 -0.15 15 0.12 16 0.57 17 0.19 18 -0.11 19 -0.15 2 -0.57 20 -0.3 21 0.62 22 -0.15 23 0.4 24 -0.15 25 0.16 26 0.3 27 0.56 3 0.29 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.06 39 0.15 4 -0.55 40 0.15 44 0.4 45 0.4 46 0.4 5 -0.42 6 -0.62 7 -0.62 8 -0.85 9 -0.85 > 8 > 10 1 1 acceptor 1 2 acceptor 1 4 donor 1 6 acceptor 1 8 donor 1 9 donor 3 3 7 23 cation 5 3 13 19 20 24 rings 6 3 7 13 17 18 23 rings 6 6 12 14 15 22 25 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0411A8B500000001 > 74.5534 > 50.901 > 10 15 13398633840092453425 10622 236 17824809058407198970 10917259 128 12901807451061595564 11211813 128 18412263905777786066 11410812 94 15574702574633570030 11963148 33 18339357440933675254 12760667 363 18408605859828407705 13248334 5 17976826707357236277 13533116 47 18337394936994334352 13631057 29 18334860468287153712 13782708 43 18272647914254209648 13862211 1 18409454695531729561 14068700 675 18059858389506729537 14508225 48 17748549242491948861 14556957 393 17240780440336213916 14931854 50 17313101934312774794 15183329 4 15574708093239406497 15320294 125 17917712444379143255 15519825 34 15912750791726368111 15728490 51 18342174493055355446 16126227 98 8934997084168281925 17134984 74 17385441042420131578 19841028 212 18199176481750482495 20028762 73 18342739602919189958 21130935 74 18194962943050411226 21267235 1 18187940459991841680 21424621 283 8070032151089175333 21585483 132 18267571567832949447 21756936 100 10809347728913917217 22002106 203 18262228934044739138 23389318 12 18260270776659300412 23522609 53 18053698916246094569 23559900 14 17750245853315788288 23622692 118 18335422348456361196 25025965 108 18263912255586124930 25222932 49 18335421211002106358 2748736 6 9223232923059386815 3004659 81 17749390385860668913 397830 11 17203034266447475920 406291 66 17987510584961705799 445580 204 11241969278332222943 44880568 143 16008746926880027495 45377200 153 17775017808004437262 50009960 94 14906187569827823951 5385378 56 11455896828460522844 5718773 13 18410012139009906162 5969126 39 18334010566968043445 6201320 221 15648157583990402034 6431902 208 18261115144916340619 6712543 237 16271933701211831223 96874 4 18343296003020903279 9953998 17 16486976185509287147 > 509.04 23.47 3.17 1.32 2.06 1.22 -0.21 -24.16 -1.43 -1.73 -0.75 -2.59 -0.54 -2.59 > 1096.912 > 275.4 > 2 5 10 $$$$