57614757 -OEChem-10101916103D 61 62 0 0 0 0 0 0 0999 V2000 1.3260 2.4754 1.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5128 2.8132 -0.6806 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2271 0.9374 3.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7636 0.9034 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0458 0.6423 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8426 1.9398 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9275 -0.3937 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5712 2.2902 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2118 -0.7219 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 3.3081 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1268 -1.7022 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 3.6507 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3612 -1.9987 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2715 2.1710 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 -0.1820 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 0.9135 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6041 -1.7295 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 -1.4477 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2173 -0.1246 -1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9436 -1.6896 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 -0.4500 -1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 -2.3943 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8807 0.2547 -2.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 -0.3962 -2.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5687 -2.8780 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1885 0.3086 -3.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 -3.5827 1.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6679 0.9239 1.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8716 -3.8246 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8328 -0.0169 -3.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2107 -0.0362 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0271 1.2475 1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6033 1.5788 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7885 0.2864 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 1.5740 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4139 2.8624 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3560 -1.3184 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1919 -0.0219 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 2.6844 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0087 1.3660 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7595 0.2102 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9435 -1.1346 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 2.8941 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 4.2255 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3885 -1.2917 1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5924 -2.6426 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 4.4225 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 4.0621 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2267 -2.4713 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4565 -1.9739 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7932 -1.2638 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 -0.7446 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5008 -0.9615 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9368 0.5124 -2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 -2.2206 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 -0.6477 -2.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5982 -3.0663 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 0.6045 -4.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0069 -4.3196 2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 0.0257 -4.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3582 -4.7498 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 3 28 3 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 8 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 10 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 12 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 17 2 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 28 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 22 27 2 0 0 0 0 22 55 1 0 0 0 0 23 26 2 0 0 0 0 23 54 1 0 0 0 0 24 30 2 0 0 0 0 24 56 1 0 0 0 0 25 29 2 0 0 0 0 25 57 1 0 0 0 0 26 30 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 29 61 1 0 0 0 0 30 60 1 0 0 0 0 M END > 57614757 > 1.2 > 1 15 6 87 65 99 81 80 78 119 38 143 64 28 137 48 57 120 91 135 148 32 40 100 150 45 44 47 18 26 21 132 37 34 19 136 129 68 60 124 151 134 147 20 42 14 92 11 53 4 126 115 104 122 145 140 133 72 127 131 17 13 112 96 146 24 76 116 83 102 97 82 94 114 103 51 86 35 144 107 71 130 67 73 56 142 8 149 30 43 5 27 90 85 36 125 2 49 123 9 25 22 154 62 54 23 105 118 46 10 3 117 152 58 138 139 93 12 69 106 153 61 109 110 74 101 29 50 31 52 128 89 39 59 121 7 84 98 95 70 111 75 77 41 33 79 55 16 141 108 66 88 113 63 > 36 1 -0.43 11 0.14 12 0.28 13 -0.29 14 0.71 15 -0.06 16 0.08 17 -0.3 18 0.03 19 0.03 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.49 29 -0.15 3 -0.56 30 -0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.15 > 14 > 5 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 6 18 20 22 25 27 29 rings 6 19 21 23 24 26 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036F21A500000001 > 66.3268 > 25.372 > 10190108 129 18341602738408577608 11828532 37 18261401113252230819 12035758 1 16342282564439386806 12166972 35 17967820409954566751 12422481 6 17131256961848697020 131258 38 18261099816241929938 15183329 4 14923939064651313583 17357779 13 14710624857971648132 19301679 30 18060425720912634425 1979834 28 17060626603098105997 20609170 17 16696700150852659806 21796203 349 17346301675624973480 23569914 152 11098696205644309330 25222932 49 18413108372449360949 439807 62 18408325484938298739 57676310 184 16693606082435710655 > 600.67 20.91 4.34 2.89 83.75 0.24 -3.37 24.59 6.13 -3.98 2.65 -4.36 -0.59 -1.12 > 1232.08 > 342.4 > 2 5 10 $$$$