51741196 -OEChem-04192418383D 65 67 0 1 0 0 0 0 0999 V2000 -1.0190 -1.0191 2.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5016 1.1418 0.9939 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 3.2949 1.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3847 1.0786 1.3746 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 1.1604 0.7513 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8227 -1.7601 0.0068 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 -0.0867 0.0350 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2811 -0.7242 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 1.2833 1.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 -1.0002 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0412 -0.3973 -1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 -1.6514 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 2.2038 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8179 -2.6688 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2844 -0.9972 -1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2694 -4.0771 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 1.8973 1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7676 -1.9243 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0076 -2.2514 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5441 0.5912 -2.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 1.9778 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 -4.6833 -0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0957 -2.5678 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5894 3.1069 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2048 1.4249 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 2.3232 -1.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1166 -6.0617 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9392 3.0938 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4505 1.8771 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2443 1.2173 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8746 2.1155 -2.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0793 1.5626 -2.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6485 0.5203 1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5443 0.0740 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 1.9873 2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 0.3568 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 -1.9391 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7268 -1.6818 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6411 -2.6796 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2063 -2.2893 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8798 -0.7475 -2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0679 -4.7182 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4773 -4.0501 1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 -2.9728 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 0.1864 -2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2675 1.5371 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 0.8292 -3.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -4.0414 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5058 -4.7586 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 3.9014 0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 -2.8745 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7958 -1.8734 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9869 -3.4515 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9037 2.7598 -2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2921 -6.0110 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7279 -6.4796 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8726 -6.7497 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4726 3.8729 -0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4181 1.4070 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2073 0.7939 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7463 2.3852 -3.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8880 1.4017 -2.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4596 1.2430 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8393 -0.4231 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6096 0.2884 2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 17 1 0 0 0 0 2 29 1 0 0 0 0 3 13 2 0 0 0 0 4 25 1 0 0 0 0 4 33 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 19 2 0 0 0 0 12 37 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 22 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 24 2 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 28 1 0 0 0 0 24 50 1 0 0 0 0 25 30 2 0 0 0 0 26 31 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 51741196 > 1.2 > 1 141 74 136 72 6 129 33 134 82 87 57 47 107 10 121 66 93 17 108 101 42 96 5 13 37 116 31 15 14 128 9 69 62 138 11 3 29 137 100 44 46 79 131 144 63 35 39 50 83 80 85 91 65 77 103 90 140 112 114 111 109 143 113 71 55 45 126 133 104 4 88 142 64 92 40 41 56 16 38 124 22 89 110 97 75 130 123 98 8 73 81 36 58 43 34 59 117 120 119 68 51 139 127 125 53 94 105 49 67 60 122 95 70 102 25 2 52 23 24 115 30 32 26 28 118 12 27 84 99 86 135 20 78 21 48 106 7 132 61 18 76 54 19 > 41 1 -0.57 10 0.57 11 -0.14 12 -0.15 13 0.54 14 0.3 15 -0.15 17 -0.04 18 -0.14 19 -0.15 2 -0.28 20 0.14 21 0.09 23 0.14 24 -0.15 25 0.08 26 -0.15 28 -0.15 29 -0.01 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 37 0.15 38 0.37 4 -0.36 41 0.15 44 0.15 5 -0.66 50 0.15 54 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 7 0.5 8 -0.14 9 0.48 > 12 > 9 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 5 2 17 24 28 29 rings 6 21 25 26 30 31 32 rings 6 8 11 12 15 18 19 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0315820C00000001 > 89.7199 > 45.672 > 10930396 42 17616488967581749026 11285246 1 18127687141058861623 11445158 3 17684130973465219549 11578080 2 18337967777961837884 13140716 1 18340499914591168851 13149001 5 18339640040710788300 13583140 156 17531800251665034977 13911987 19 18192998110300085022 144659 178 16897369209572140606 17349148 13 17845086273568983728 20691752 17 18042135416953974099 20764821 26 18413389851652467106 20775438 99 17983540200384829423 21033648 29 18189605060461880284 21344244 181 18341319042717951959 22182313 1 18113335293486778173 23559900 14 18412543181140020770 3380486 145 18193290795463126873 469060 322 17826521247203813237 6669772 16 18266720455099647426 > 645.69 8.32 6.02 1.95 2.13 9.22 0.74 -1.82 1.1 -1.62 0.31 -1.19 -1.01 2.11 > 1373.551 > 360.3 > 2 5 10 $$$$