131751508 -OEChem-09042105493D 51 54 0 1 0 0 0 0 0999 V2000 -3.5629 0.2718 -0.5527 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6944 -1.6186 0.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2615 -0.2534 1.2309 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5648 2.2972 0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3913 -1.8369 -0.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 2.5165 -1.9752 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 0.4339 1.7706 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0661 -2.1234 -2.3317 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 -0.9424 -1.5957 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4890 -1.7181 0.2602 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9206 0.2053 1.0829 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8283 1.0978 -0.1574 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9684 -0.9850 0.9688 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3648 1.4535 -0.4540 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5563 -0.4911 0.6561 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2282 2.2122 -1.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 -1.3595 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6217 -0.5903 1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7944 -1.8653 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 -0.3284 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3027 -0.8342 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5472 -1.6047 -1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 -0.5417 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4408 0.2721 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7386 0.6825 1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8688 0.6031 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 -0.3995 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 1.9442 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1817 -0.0609 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5973 2.2828 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5631 1.2803 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6829 0.7922 1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2904 0.5938 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9884 -1.5963 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9474 2.0835 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2143 0.1434 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5625 1.5958 -2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7980 3.1462 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2896 -0.8252 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1634 2.7598 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2000 -1.3899 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7962 2.9942 -2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 -0.2055 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3891 -2.4636 -1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1548 1.2706 2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0051 -1.8981 -2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5136 2.7421 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9454 -0.8310 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8942 3.3270 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6119 1.5440 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2928 -2.2605 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 20 1 0 0 0 0 7 25 1 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 23 2 0 0 0 0 10 27 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 31 2 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 131751508 > 1.2 > 1 56 69 44 18 23 29 75 74 52 92 46 68 91 43 37 54 12 63 19 35 26 67 51 5 36 20 10 85 7 83 22 32 48 30 25 61 64 38 55 59 89 9 16 65 40 14 82 13 11 8 71 58 62 45 84 79 80 42 24 90 78 28 33 2 86 3 31 88 72 50 70 15 77 4 6 41 66 76 27 53 81 17 21 73 47 60 49 34 87 39 57 > 44 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.09 22 0.08 23 0.47 24 -0.01 25 -0.07 26 0.03 27 0.08 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 46 0.45 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.45 6 -0.68 7 -0.16 8 -0.53 9 -0.57 > 5.2 > 18 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 1 11 12 13 14 15 rings 6 17 18 19 20 21 22 rings 6 26 27 28 29 30 31 rings 6 7 20 21 23 24 25 rings > 31 > 0 > 5 > 0 > 0 > 0 > 1 > 15 > 07DA5E5400000001 > 106.1856 > 91.451 > 10 15 18335425681545648691 10165383 225 18202286909940123883 10369192 42 18272371996775484029 10554248 39 17846782893246515820 10906281 52 17489044711411527610 11135926 11 16988848258695184070 11719270 70 17561368361884113126 11991303 11 18130503149462707310 12236239 1 16443069395713348059 12516196 113 13190336885506824534 12596602 18 16588017996550004217 12838862 33 17346589778247450386 13257819 101 18411978048646933303 13402501 40 18411699872627520777 13726171 33 18188768319608516801 13911987 19 17632861944562518875 14849402 71 16298963072951262620 14856354 85 17676775369840811451 14933364 13 18334859437310145840 15183329 4 17489867137587357832 15238133 3 17749116599392233540 15604295 49 18197211667641956992 17492 89 11892702020577421840 17686467 74 18116994601601621323 18608769 82 18272373118247374707 19611394 137 18042418000802283497 20281389 69 18334857234013086904 20511986 3 17988633160731769354 21033648 29 18269262616963564192 21267235 1 12901535850763388642 23559900 14 16343133766543108090 23569914 2 17615634831293424356 23569943 247 14044092211762690652 23576562 1 17559104600238303108 2838139 119 18341324561117722852 335352 9 17489875968757354520 4073 2 17968100893137302114 4098825 35 18409448098604368322 4340502 62 18186523220138492026 504843 32 17774718765778322095 57527585 21 17913465988628656765 58083652 198 13695873661661762383 > 579.27 20.23 2.33 1.5 4.28 0.77 -0.47 9.55 3.14 -0.99 -1.04 -0.86 -0.02 1.84 > 1273.8 > 307.7 > 2 5 10 $$$$