70881825 -OEChem-04242405533D 55 55 0 1 0 0 0 0 0999 V2000 -3.0267 2.4283 -0.9861 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 -1.4972 0.0721 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2724 0.0273 0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6257 -0.7753 2.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3010 -0.2355 -1.7318 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 -2.3146 -0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0983 0.9803 -0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7432 1.7976 -0.9288 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 0.6318 0.5304 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6870 1.9012 0.3004 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0512 0.8837 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9055 -0.3477 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1458 -0.3943 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1834 1.6499 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9990 0.3971 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 -2.5438 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7305 3.8122 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 -2.3211 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7352 0.7746 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5212 -0.0247 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0350 1.0123 1.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2269 -1.1117 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 -1.5604 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.2171 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0206 -0.6001 -1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 -0.9850 1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8571 -1.3679 -1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2829 0.2342 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 2.6210 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3370 1.2584 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3043 1.6831 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6935 -1.1617 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 1.1209 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8934 1.0702 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 2.5909 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2968 -3.4785 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8602 -2.6182 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2558 4.3734 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6549 3.9983 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0806 4.1753 -2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 -1.3626 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 -3.1296 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7764 -0.7863 0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8638 -1.7164 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0343 0.9249 2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8003 2.0821 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3210 0.5376 2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2210 -1.3456 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4838 -1.6282 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1877 -1.5382 -0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 0.2360 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 -0.4641 -2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1785 -1.1273 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 -1.8211 -2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1647 0.5363 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 12 1 0 0 0 0 3 43 1 0 0 0 0 4 12 1 0 0 0 0 4 44 1 0 0 0 0 5 13 2 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 7 15 1 0 0 0 0 7 55 1 0 0 0 0 8 19 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 70881825 > 1.4 > 5 110 23 86 40 42 126 54 2 39 102 95 46 88 115 48 22 81 92 44 107 31 103 132 76 99 87 100 121 119 47 109 71 104 12 78 16 50 94 98 118 28 18 25 14 134 70 6 120 85 79 34 15 57 113 131 77 111 123 17 129 11 37 64 33 63 66 117 13 80 49 36 73 8 72 53 30 116 112 21 105 29 1 122 51 89 91 96 93 43 106 137 101 75 114 84 26 65 3 130 55 7 24 20 74 128 125 90 62 19 35 108 32 83 61 10 41 69 135 9 38 68 56 136 124 58 133 59 45 82 27 60 97 52 4 127 67 > 30 1 -0.56 10 0.28 12 0.56 13 0.66 15 0.34 16 0.28 17 0.28 18 0.28 19 0.42 2 -0.43 20 0.09 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.68 4 -0.68 43 0.4 44 0.4 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 6 -0.36 7 -0.68 8 -0.57 9 0.06 > 12 > 12 1 1 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 3 15 21 22 hydrophobe 6 20 23 24 25 26 27 rings > 27 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0439922100000005 > 69.6784 > 61.001 > 10 15 18334298686105634338 10165383 225 17989491818461223491 11796584 16 10015575117387701064 12107183 9 18119232975606560874 12166972 35 16081372968471992244 12596602 18 17167583812412924168 12838862 33 18270102574900990953 13402501 40 18202281415811769593 13914758 101 14201391669331159397 14840074 17 18335991951583000125 15183329 4 13973973082056731395 15575132 122 18335421244855313013 15880784 105 14851895784763573263 18608769 82 17917147303808062971 21315764 268 18410570678570354964 23198884 109 15554453985507705467 24771293 8 18343028770967700601 2838139 119 17989198244513796750 392239 28 17823152244939643027 469060 322 18264785422505421075 5104073 3 18192721046639591099 5252454 2 17846207835342988751 58260988 393 17749394724416083937 7808743 9 18413105073856422886 9981440 41 18335980891636317075 > 508.69 17.05 2.85 1.49 6.58 1.17 0.19 4.95 6.34 -2.24 -1.24 -0.12 0.05 0.83 > 1030.602 > 296.2 > 2 5 10 $$$$