50914305 -OEChem-04262412343D 75 78 0 1 0 0 0 0 0999 V2000 -3.5941 -2.6673 0.6852 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 0.0002 2.3282 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 1.7994 1.7328 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0413 1.2222 -0.4901 N 0 0 2 0 0 0 0 0 0 0 0 0 0.2965 4.1525 -0.4818 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5188 0.2033 0.1806 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 0.5351 -0.1594 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 1.9564 -0.7550 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0541 1.2504 -1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 1.2605 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6451 2.0914 -0.2291 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9448 3.4044 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4935 1.0666 -1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5881 1.5605 0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 3.5371 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7363 0.0565 -2.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 2.5411 -2.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5881 0.4829 1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 1.4705 0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5447 -0.7918 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 -0.1909 0.3754 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8769 0.6495 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2314 -2.1310 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8781 -0.3945 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1286 0.0654 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6821 -1.5588 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2515 -3.0729 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8983 -1.3363 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3344 0.9702 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9406 -0.1024 2.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9523 -2.6257 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4952 -1.7520 -1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5851 -2.6756 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0357 -3.8858 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5786 -3.0120 -1.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8488 -4.0790 -1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 1.9393 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1817 1.1028 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5177 0.2605 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 2.1068 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 3.4862 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 3.9559 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1620 0.6626 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9067 2.0323 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8295 1.5470 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1108 2.5247 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 4.1256 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2458 3.5950 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7545 -0.8930 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 -0.0197 -3.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 0.1553 -2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7972 2.4453 -3.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3744 3.4118 -1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 2.7562 -2.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1755 5.1091 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 0.3677 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3973 -0.3273 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6856 1.6368 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0897 0.8720 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1412 0.6458 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3621 -0.9180 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0245 -4.1205 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9366 -1.0268 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1809 1.9726 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5116 1.0705 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2426 0.5537 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6293 0.8369 2.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8748 -0.4223 2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1896 -0.8649 2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3139 -2.4876 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0629 -0.9494 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3795 -3.4088 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4669 -4.7163 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2076 -3.1619 -2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9127 -5.0597 -1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 55 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 56 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 21 57 1 0 0 0 0 22 25 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 60 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 25 61 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 27 62 1 0 0 0 0 28 33 2 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 34 1 0 0 0 0 31 70 1 0 0 0 0 32 35 2 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 36 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 M END > 50914305 > 1 > 1 65 189 214 47 50 24 224 125 59 46 36 237 212 259 42 230 146 150 137 113 240 109 255 33 159 180 126 193 222 205 122 209 251 231 51 40 190 218 239 158 191 257 217 204 216 183 174 261 103 163 95 187 128 60 119 233 256 67 236 228 35 38 19 249 93 223 203 138 56 192 63 244 241 143 144 247 89 75 208 45 170 136 28 97 142 83 70 151 215 206 139 66 148 53 226 185 248 161 117 149 198 242 262 199 25 220 234 43 195 90 55 96 41 62 87 169 172 166 82 104 37 197 202 124 186 8 108 165 72 123 58 176 168 132 6 112 120 127 84 145 64 101 164 31 121 194 52 131 32 74 3 253 238 78 16 116 221 207 68 153 260 20 73 232 177 79 7 94 69 57 213 26 254 140 134 227 250 258 11 235 182 114 225 17 4 100 107 179 157 243 246 171 229 152 167 173 160 91 147 81 14 162 54 263 15 155 118 2 156 77 39 135 210 133 219 129 106 22 196 13 245 5 76 99 80 111 88 154 98 61 110 211 175 49 130 102 85 92 252 86 188 141 9 181 44 23 34 21 201 105 12 27 18 184 200 178 30 48 115 71 29 10 > 40 1 -0.18 11 0.06 12 0.27 13 0.3 14 0.33 15 0.27 18 0.57 19 0.57 2 -0.57 20 0.12 21 0.44 23 0.18 24 -0.15 26 -0.14 27 -0.15 28 -0.15 3 -0.57 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.81 5 -0.9 55 0.36 56 0.37 6 -0.48 60 0.15 62 0.15 63 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 0.27 9 0.27 > 10.2 > 12 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 7 donor 3 25 29 30 hydrophobe 3 9 16 17 hydrophobe 6 20 23 24 27 28 33 rings 6 26 31 32 34 35 36 rings 6 4 6 9 13 14 18 rings 6 5 8 10 11 12 15 rings > 36 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 0308E40100000001 > 111.6858 > 60.896 > 10169797 241 17987794091674225158 10669705 251 18337954605191997114 10677351 27 18118431576788413683 10928967 22 17987511503736066918 11135609 12 18409444825433217220 117089 54 18341062812941932550 11828532 37 17605284067172264091 11963148 33 18335691742328560362 12422481 6 17130990854270090796 1361 87 18051700940941736542 13782708 43 18259705627476972797 13811026 1 18410006602860534278 14556957 393 14418127388355604279 15064986 96 17560530499726618309 15082195 135 10665490946975505677 15352257 5 18409168826666500283 15510800 12 18410851028255019598 15776043 110 17418378008145933465 18608769 82 18335698381672383090 19301679 30 18342741775824293460 20715895 44 8790878563139775846 21623969 137 18411416198933028970 22149856 69 18272098162751425376 22889206 1 17626661961934967433 24771750 20 18045507667216624292 404807 14 18337681802534504627 4435113 14 18199757946648261302 613672 6 18266440062887660500 6371009 1 11314306140466589692 6698420 124 17837491847951887481 7970288 3 18411142432916303487 86090 222 18334576841368414738 9831232 110 18334577953849054191 > 711.07 22.72 4.96 1.84 2.91 1.3 0.42 17.92 -5.93 1.73 1.43 0.67 0 4.81 > 1489.452 > 400.7 > 2 5 10 $$$$