52120640 -OEChem-04192418553D 63 65 0 0 0 0 0 0 0999 V2000 -8.7201 2.7679 0.7855 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0578 1.5689 1.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3429 -1.1179 0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 -1.4646 0.6080 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6118 0.6474 0.2726 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7936 -2.1354 -1.6393 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9496 -1.4093 -1.8577 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 -0.4911 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5681 -0.1974 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 -0.7555 1.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 -1.2889 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 -1.8294 1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 0.6674 0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 -2.4742 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5997 1.7113 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9778 -0.4413 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3915 2.8231 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7263 -1.5621 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4759 -1.9356 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4434 3.9291 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1356 -2.6921 -0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2466 4.9921 -1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 -3.7651 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2333 -0.8324 -0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3157 0.0362 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2769 0.3849 -1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4075 0.5321 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3297 1.2296 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4602 1.3768 1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4213 1.7255 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 -1.4165 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 0.7687 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1354 -0.0938 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2991 -1.0689 2.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 0.1591 2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -2.2278 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1388 -0.9901 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0141 -1.9302 2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 -2.7970 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 -2.7900 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 -3.3795 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6053 1.2834 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5150 2.1373 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6105 -0.0267 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 -0.8476 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4179 2.3989 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3906 3.2548 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6267 -1.1494 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 -1.9717 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3880 4.3951 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4465 3.4990 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2418 -3.1431 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7414 -2.2891 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0063 5.7738 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 5.4616 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3312 4.5607 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8489 -3.3502 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2120 -4.5638 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3429 -4.2090 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2252 0.0101 -2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6783 0.2831 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0715 1.4931 -1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5193 1.7561 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 13 2 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 19 2 0 0 0 0 7 24 2 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 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 19 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 21 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 27 29 2 0 0 0 0 27 61 1 0 0 0 0 28 30 2 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 M END > 52120640 > 1.2 > 1 137 41 132 169 145 105 3 26 104 123 153 187 51 155 171 118 66 166 78 182 80 107 63 54 180 175 99 172 29 33 42 140 144 121 184 162 138 190 151 21 141 46 75 96 148 116 34 60 8 45 111 38 186 30 77 68 36 195 161 12 44 147 35 87 53 65 50 61 164 185 165 125 188 70 143 150 198 85 120 94 168 16 163 119 69 106 129 159 146 84 59 19 102 57 152 82 79 88 100 71 109 136 196 158 174 183 201 18 130 134 13 52 14 97 10 117 173 199 39 98 108 89 64 11 6 40 124 24 81 133 114 156 90 25 179 22 170 113 49 181 27 178 128 191 131 110 154 56 197 9 31 115 200 72 177 142 126 194 189 103 37 112 157 149 62 93 83 192 101 15 135 76 91 122 67 5 32 2 7 95 92 176 43 28 73 74 55 47 160 17 48 58 167 193 127 20 139 4 23 86 > 26 1 -0.18 11 0.27 12 0.27 13 0.57 14 0.45 15 0.3 16 0.3 19 0.3 2 -0.57 24 0.43 25 0.05 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 0.18 4 -0.81 5 -0.66 6 -0.34 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.34 8 0.06 > 12.2 > 7 1 2 acceptor 1 22 hydrophobe 1 23 hydrophobe 1 4 cation 5 3 6 7 19 24 rings 6 25 26 27 28 29 30 rings 6 4 8 9 10 11 12 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 031B4C4000000001 > 41.5326 > 35.522 > 10554248 39 18059859450173624086 10670039 82 17631445680046021441 10675989 125 18334292077016168338 12144600 37 18408611374672924459 12895837 130 18340770463687822253 13383668 1 12463290246964277364 13782708 43 10303554804898387692 14257110 125 18130785613156906435 14394314 77 18261958556683564877 14664723 55 18271251521924480753 14747281 78 18261409832061929606 14765038 42 18114742745421040021 14840074 17 18408880725293989961 15183329 4 17632861910187131746 15188451 53 7997974574758429283 15276724 80 18409165502446632188 15347591 1 18339081600679542190 15575132 122 18341325575700877369 15840311 113 18260832592230029405 16664035 1 18261954021862491418 17852330 134 18409175420390482692 17899979 129 18335706083318430070 190975 80 11314320438133415243 19309040 13 18192158303150568486 19315092 285 8862679983858381636 19377110 9 12035735279804160795 2026 5 10231747887260667901 20691028 202 18409727400322859001 21033648 29 17530969128453996162 23389318 12 12607411040004525304 2838139 119 17917425402971490795 3633792 109 18202567272641851466 38570 142 18410292476443419091 4144715 1 18116723000053721451 45266715 3 11887662962248452444 5223283 242 18187369771319807518 5718773 13 10447663386951019636 57724786 102 18335698373319669638 6201320 82 18045236074843896460 6328613 192 18339643446382977372 9689198 14 18259991453139483947 > 587.59 25.56 4.69 1.57 23.42 4.58 -0.16 18.84 3.07 -12.02 1.58 0.6 0 -2.79 > 1200.14 > 342.3 > 2 5 10 $$$$