17938459 -OEChem-04232410303D 78 83 0 1 0 0 0 0 0999 V2000 2.1898 -1.0285 -3.1057 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7725 -2.3324 0.4384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 0.5715 -2.0294 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8619 -0.0703 0.3478 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 -1.5743 -0.9376 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0068 0.4302 0.8831 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6967 -4.8352 0.6200 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8379 1.2295 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 0.2729 -2.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 1.2152 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 0.5803 -3.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 1.4986 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1922 0.9508 -0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3058 1.8362 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0019 -0.2662 -2.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 -0.2174 -1.0381 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5649 -0.2128 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3398 1.1713 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1269 0.7686 -1.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5340 3.1435 -1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5958 1.7507 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1769 0.8406 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5772 -1.0561 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7852 3.7358 -0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8057 -2.5493 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7989 3.0482 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1852 1.7165 0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 -3.9346 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3094 0.0622 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3438 1.4385 1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1181 -1.5216 2.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7520 -1.5726 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 -4.5047 -1.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -3.8715 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3157 2.7222 1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6775 2.1187 2.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8337 -2.5035 2.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4675 -2.5543 1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6366 3.4109 2.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0083 -3.0198 2.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7998 3.1121 3.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8662 2.2435 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 -0.7658 -2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 0.3497 -3.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 1.9616 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 0.2376 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0974 -0.1457 -3.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1288 1.5749 -3.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4287 1.5046 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 2.5078 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5675 0.0049 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0107 -1.1253 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 0.4903 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7055 1.7685 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7575 3.6967 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 -1.8427 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3918 1.2328 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9668 4.7441 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7624 3.5282 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6828 -0.7204 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2077 -1.1269 2.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1213 -1.2315 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8817 0.0211 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 -5.5348 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0932 -3.9156 -2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 -4.5041 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3431 -4.8723 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5643 -3.2870 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 -3.4017 1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 2.9683 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5828 1.8868 3.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 -4.8822 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6656 -4.4712 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4770 -2.8650 3.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3810 -2.9582 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9696 4.1877 2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5655 -3.7844 2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0296 3.6595 4.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 25 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 5 16 1 0 0 0 0 5 25 1 0 0 0 0 5 56 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 6 63 1 0 0 0 0 7 28 1 0 0 0 0 7 72 1 0 0 0 0 7 73 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 42 1 0 0 0 0 9 11 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 24 1 0 0 0 0 20 55 1 0 0 0 0 21 26 1 0 0 0 0 21 57 1 0 0 0 0 22 27 1 0 0 0 0 22 29 2 0 0 0 0 23 31 2 0 0 0 0 23 32 1 0 0 0 0 24 26 2 0 0 0 0 24 58 1 0 0 0 0 25 28 1 0 0 0 0 26 59 1 0 0 0 0 27 30 1 0 0 0 0 27 35 2 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 60 1 0 0 0 0 30 36 2 0 0 0 0 31 37 1 0 0 0 0 31 61 1 0 0 0 0 32 38 2 0 0 0 0 32 62 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 39 1 0 0 0 0 35 70 1 0 0 0 0 36 41 1 0 0 0 0 36 71 1 0 0 0 0 37 40 2 0 0 0 0 37 74 1 0 0 0 0 38 40 1 0 0 0 0 38 75 1 0 0 0 0 39 41 2 0 0 0 0 39 76 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 M END > 17938459 > 1.4 > 1 8 185 148 122 103 178 187 97 130 29 112 139 167 107 137 68 177 82 179 120 102 143 100 135 118 109 152 33 50 73 151 142 138 47 37 183 90 186 162 155 53 96 147 99 64 31 74 24 44 46 149 43 123 101 114 146 75 45 163 104 81 79 93 176 65 184 88 117 145 3 113 157 18 52 169 182 111 164 156 124 86 54 42 34 140 160 131 72 125 56 89 154 159 128 173 121 171 80 141 110 26 165 66 77 51 127 119 36 67 58 174 91 13 23 129 180 134 60 181 105 78 39 2 30 92 32 136 70 161 20 98 168 158 11 35 166 12 150 84 175 83 7 19 57 48 15 87 132 153 76 106 4 27 41 108 63 38 144 21 62 10 172 94 71 170 25 55 9 49 126 17 95 59 85 6 40 14 61 5 69 115 116 16 28 133 22 > 54 1 -0.57 11 0.3 12 0.3 13 -0.18 15 0.57 16 0.36 17 -0.3 18 -0.15 19 0.18 2 -0.57 20 -0.15 21 -0.15 22 -0.18 23 -0.02 24 -0.15 25 0.57 26 -0.15 28 0.33 29 -0.3 3 -0.66 30 -0.15 31 -0.15 32 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 0.33 40 -0.15 41 -0.15 5 -0.73 52 0.15 55 0.15 56 0.37 57 0.15 58 0.15 59 0.15 6 0.03 60 0.15 61 0.15 62 0.15 63 0.27 7 -0.99 70 0.15 71 0.15 72 0.36 73 0.36 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 0.18 > 10.2 > 15 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 28 33 34 hydrophobe 5 4 13 14 17 18 rings 5 6 22 27 29 30 rings 6 14 18 20 21 24 26 rings 6 23 31 32 37 38 40 rings 6 27 30 35 36 39 41 rings 6 3 8 9 10 11 12 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0111B81B00000001 > 104.7298 > 76.307 > 10319926 262 18334294297003271749 11007060 377 17845926433754756101 11093857 5 17968110698189001155 11399510 152 18411982451167733609 1200032 147 16845015736140262168 12061779 8 15482125962953644417 12128747 34 18265893562469280301 14461889 52 18335139803895072169 15911013 46 18045505201229714158 16096371 109 17561083575545080982 21814621 53 18339645534095591233 22122407 14 17845651447894088353 3504750 166 16950548944727608581 354706 109 18114173121595018307 394071 54 17203897357358781956 397830 11 18271526497977115573 4073 2 18187655669505807845 4144715 1 18193559969305919805 4408954 87 18268712890455889350 50742298 180 17387425755313736651 5104073 3 18269564857922482205 5109719 28 18200877404151918432 5911458 16 14979692029807818969 > 807.12 22.94 5.62 3.01 13.63 4.76 0.62 -3.49 16.04 -1.96 1.76 -1.52 -0.42 9.82 > 1771.469 > 436 > 2 5 10 $$$$