56642868 -OEChem-03282416343D 55 57 0 1 0 0 0 0 0999 V2000 -1.0490 -4.4349 1.8854 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2094 -0.9383 0.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3740 -0.0007 0.5578 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 -0.1684 1.3398 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9885 1.3069 1.2207 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5503 1.7759 0.9861 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6798 1.1001 0.6745 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7669 1.9665 1.6253 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4298 1.2471 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8201 2.2827 3.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5883 1.0587 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6196 0.5932 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6728 1.8485 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0525 0.5406 -1.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2141 -0.0649 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0012 1.3126 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8280 -1.8530 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1056 1.7958 -2.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 -2.1569 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2954 1.1419 -2.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6839 1.8625 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4690 -0.5654 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0432 2.1900 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9179 -3.0043 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4511 -1.5911 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5111 0.3118 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2982 1.6895 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 -3.2861 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -1.8728 -1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3561 -2.7204 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0912 -1.3673 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 2.9322 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 0.8174 1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9087 2.7964 3.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 2.9232 3.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9125 1.3688 3.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 2.3655 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9786 0.0333 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4094 -2.7771 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 -1.4431 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5767 2.7908 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5156 2.2620 -3.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6321 1.1004 -3.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6526 -1.6359 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5994 2.9653 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 3.2661 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 -3.4417 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7844 -0.9255 -2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 -0.0777 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1098 2.3725 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6211 -1.4312 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4193 -2.9298 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7930 -1.7049 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0732 -1.4776 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2236 -1.9881 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 31 1 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 41 1 0 0 0 0 7 21 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 12 14 2 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 14 20 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 16 21 1 0 0 0 0 16 23 2 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 43 1 0 0 0 0 21 45 1 0 0 0 0 22 26 1 0 0 0 0 22 44 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 24 28 1 0 0 0 0 24 47 1 0 0 0 0 25 29 2 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 56642868 > 1.4 > 1 38 142 67 86 113 154 34 150 172 45 183 7 57 134 174 12 121 155 122 95 24 105 131 18 123 140 158 141 147 40 11 129 19 112 97 101 80 65 133 175 41 84 3 149 16 94 145 64 163 27 180 14 17 60 176 36 104 21 62 118 108 56 138 88 25 103 49 151 144 46 137 55 162 184 13 91 66 125 181 54 178 28 143 173 132 52 153 169 111 159 68 35 146 99 156 100 58 90 78 74 4 72 31 76 70 51 117 119 98 85 23 135 87 136 32 126 89 182 20 71 77 168 30 44 92 10 161 120 115 177 139 152 160 170 116 2 114 53 48 148 109 127 83 43 63 39 167 82 157 22 47 50 42 164 171 165 15 110 37 79 69 61 166 73 6 124 107 9 26 93 29 106 59 130 81 179 5 96 8 102 33 128 75 > 45 1 -0.11 11 0.57 12 0.08 13 -0.15 14 -0.15 15 0.08 16 0.09 17 0.42 18 -0.15 19 -0.14 2 -0.36 20 -0.15 21 0.3 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.11 29 -0.15 3 -0.36 30 -0.15 31 0.28 33 0.4 37 0.15 38 0.15 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.06 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.87 50 0.15 51 0.15 52 0.15 6 -0.37 7 -0.51 8 0.43 9 0.1 > 10 > 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 acceptor 6 15 16 22 23 26 27 rings 6 19 24 25 28 29 30 rings 6 9 12 13 14 18 20 rings > 31 > 0 > 1 > 1 > 0 > 0 > 1 > 2 > 03604D3400000001 > 107.4976 > 55.839 > 10032420 55 17988351577363583560 10119406 146 18057342621488582230 10688039 33 17684941584370947234 11135609 187 18343299266721587024 11513181 2 17272864108378199470 11578080 2 18043810875887307597 11828532 37 12893919611069738733 11991303 11 18187651361622507014 12156800 1 17687780493566009687 12788726 201 17346324764736173520 13402501 40 18411423950869242867 13583140 156 17749117685939857760 13911987 19 18271802411213608903 14114206 34 17631715085627436517 14787075 74 18343861126158970639 14931854 50 18130498665379290845 15537594 2 17346598556380206125 17138139 8 17845633924316205412 17492 54 18201988907301302991 19958102 18 18335414716304257374 23559900 14 17915734474194842064 3383291 50 17988922250285394430 392239 28 18342751710521317459 4058900 60 18261956223956042540 4258327 124 17823716341765610924 44802255 64 17894354393277570430 469060 322 17896059731686309491 550186 7 17022896822619567469 > 611.36 12.64 4.22 2.21 11.25 4.93 -0.35 -7.4 4.34 -0.95 -1.44 -3.16 -1.08 1.16 > 1289.653 > 349.1 > 2 5 10 $$$$