70617766 -OEChem-04252423083D 47 47 0 1 0 0 0 0 0999 V2000 -0.1784 -1.6233 -0.9555 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9691 1.8696 -0.3822 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4639 0.3741 1.2965 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 -1.6894 0.0712 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0004 -0.4031 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0543 -2.9205 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0579 -0.3628 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8332 0.9246 1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2692 -4.2254 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9265 1.1971 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0136 -1.0373 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6341 2.5320 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5038 0.1528 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -1.5704 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4508 0.0930 -1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0819 3.4680 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 -0.9734 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 0.6900 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 0.1567 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7099 0.7782 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1928 2.5695 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 -1.7771 1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 0.4663 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4674 -0.3033 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5726 -2.8416 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8157 -2.9998 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5676 -0.4390 2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7512 -1.2059 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4355 1.7192 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9478 -5.0753 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 -4.2560 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7334 -4.3542 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5257 3.0122 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7106 2.3857 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5029 -0.1331 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5994 0.5585 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9122 -0.7605 -0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 -2.4618 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 0.5124 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2105 3.0498 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0149 3.6606 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6062 4.4284 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5978 -1.4075 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9654 1.5681 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2547 3.4074 -0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0469 1.9067 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 2.9610 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 2 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 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 M END > 70617766 > 1 > 4 93 122 21 133 73 104 31 64 70 125 48 50 20 124 78 33 138 43 53 108 88 47 32 112 75 52 72 54 7 128 79 27 12 109 74 39 19 51 56 111 55 35 26 45 37 110 107 123 84 66 30 67 97 121 2 132 100 119 129 81 95 59 23 25 87 116 94 18 114 136 60 69 131 90 6 85 126 15 137 115 101 14 77 42 44 29 99 17 62 38 11 76 46 16 9 61 113 120 82 96 71 58 3 89 10 34 134 118 102 91 1 92 130 41 80 68 24 40 103 13 5 49 127 117 28 65 57 83 36 86 105 106 8 135 63 98 22 > 22 1 -0.36 10 -0.28 11 0.08 12 0.14 13 0.14 14 -0.15 15 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.43 20 0.63 21 0.28 29 0.15 3 -0.57 38 0.15 39 0.15 4 0.28 43 0.15 44 0.15 7 0.14 8 -0.29 > 9 > 6 1 1 acceptor 1 13 hydrophobe 1 16 hydrophobe 1 3 acceptor 1 9 hydrophobe 6 11 14 15 17 18 19 rings > 21 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 04358AA600000004 > 51.6478 > 30.447 > 10498660 4 17917998264986855593 12107183 9 18335692807427345170 12403259 118 18040727982447241385 12403259 415 18268445563696452787 12596602 18 17749390398803703968 12633257 1 15430330147559240867 12760667 363 7925638769797486547 12769317 202 18128528280845303329 13103583 49 16009040475009981681 13911852 28 8574415510088342281 13955234 65 17905339425262685891 13965767 371 18114179687924501230 14251764 30 9439108867489150381 14251764 75 18340778031251678873 14347332 77 9727366713866234224 14420673 8 9223228560132743357 14576447 43 10807939254217672628 14951699 99 18113345227798868836 15188451 53 15430616055722975313 15209294 21 18335139851546076082 15238133 3 17676501531315511452 16120349 189 18335417942109877965 1813 80 10809639073461853779 193927 3 10953457423014088064 19784866 135 10737282463594763959 19784866 140 10519989253188197967 20621476 21 11891324310405195752 20715895 44 18119810210325919601 21388113 180 18338235938782770989 21713013 43 11959442345853904017 22950370 63 9223219768007088643 23379529 103 9223220862633561517 23522609 53 17677624223710349164 23559900 14 17845096173184531078 23569914 2 17271123762098498976 270888 7 18412546487848600985 2748736 6 18339917130589966465 2838139 119 18412539911947605169 3459 39 18339343202462389769 351380 3 9007059049945041849 5104073 3 18042111224231299610 56616090 284 10879989159921425061 59682541 52 16558199194070849076 6327066 14 18411136935458664341 636775 72 17835521897383657496 67856867 119 18050003299663160291 7808743 9 18411419552711890528 8217 86 9943513129054553145 9981440 41 18335427829462184139 > 414.56 14.55 3.93 1.08 2.2 1.63 -0.02 -17.07 -1.77 -3.27 0.58 0.08 -0.1 -0.1 > 828.812 > 245.6 > 2 5 10 $$$$