70605625 -OEChem-03282422283D 65 66 0 0 0 0 0 0 0999 V2000 3.8819 0.3133 -0.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6705 2.8897 0.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6734 0.8848 -0.1948 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1602 -2.0494 1.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 -1.5819 -0.5069 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4884 -0.2736 -0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1240 1.1911 -1.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -1.6346 1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 -1.6915 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0466 2.6834 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 1.8904 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8894 1.5442 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9208 2.7076 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -0.7177 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5762 2.3189 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0783 -2.1118 1.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 2.0544 -1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 1.3092 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 -2.7334 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5404 2.1663 2.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0441 -0.7857 -2.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2107 -2.0194 3.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6482 1.1566 1.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 3.4911 -1.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5719 1.5852 2.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 -2.8014 -2.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3238 -1.8276 -3.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9913 -0.4611 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2591 -0.8936 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8768 -1.4078 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7339 -2.3184 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3006 0.1349 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 -3.0122 1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5092 -0.6127 1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -2.2522 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9994 2.5808 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 3.6301 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9658 1.7047 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7383 1.5508 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 3.5486 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 1.7756 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 -3.1506 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8759 -1.5163 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5186 1.7420 -1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 1.3892 -2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3958 -3.5040 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3389 2.5157 2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5144 -0.0677 -3.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5136 0.7223 2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 -0.9861 3.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 -2.6360 3.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1981 -2.3694 3.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 3.8185 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 3.5681 -3.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 4.1882 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 1.4760 3.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 -3.6140 -2.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2305 -1.8849 -4.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9154 -3.0323 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4388 -2.5015 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2321 -2.5459 0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9113 -3.6821 0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 -2.4947 2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 -3.6103 2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2004 0.3821 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 18 1 0 0 0 0 3 28 1 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 30 2 0 0 0 0 6 32 1 0 0 0 0 6 65 1 0 0 0 0 7 32 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 14 1 0 0 0 0 9 19 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 21 2 0 0 0 0 15 20 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 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 2 0 0 0 0 19 26 1 0 0 0 0 19 46 1 0 0 0 0 20 25 2 0 0 0 0 20 47 1 0 0 0 0 21 27 1 0 0 0 0 21 48 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 M END > 70605625 > 1.2 > 1 89 148 47 194 50 27 61 25 138 212 108 162 54 122 192 207 170 106 191 70 43 12 156 55 63 113 36 15 135 142 206 124 179 46 23 90 26 169 66 132 34 136 8 209 216 200 168 84 155 201 42 88 38 117 37 202 182 177 164 101 45 197 62 153 185 22 98 64 208 9 76 175 125 107 214 152 83 134 29 128 213 176 4 137 57 144 203 18 99 31 167 11 189 116 120 160 199 154 196 41 126 81 74 215 28 104 139 75 140 69 130 111 14 33 173 188 211 129 86 21 186 146 127 161 80 158 58 150 52 195 60 181 20 205 49 6 123 72 145 56 159 112 82 93 2 141 119 3 35 143 166 180 102 110 48 67 16 68 178 39 87 172 109 174 71 77 210 114 91 17 19 100 103 133 94 96 118 105 184 79 53 10 131 157 151 78 73 193 59 40 204 190 147 13 44 171 149 92 85 51 97 32 5 65 187 7 121 165 24 115 30 95 183 198 163 > 37 1 -0.36 11 -0.14 12 0.28 13 0.28 14 0.08 15 0.08 17 0.14 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 23 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 -0.12 3 -0.16 30 0.71 31 0.14 32 0.71 33 0.28 4 -0.43 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 56 0.15 57 0.15 58 0.15 6 -0.65 65 0.5 7 -0.57 8 0.14 9 -0.14 > 14 > 12 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 24 hydrophobe 1 3 acceptor 1 31 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 32 anion 6 11 15 18 20 23 25 rings 6 9 14 19 21 26 27 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 04355B3900000001 > 100.9146 > 60.965 > 10816530 90 18270120085915251521 11513181 2 17201386012639056527 12156800 1 15951530369216809972 12166972 35 17677608666436885018 12788726 201 18116441344751180957 13402501 40 18339365261545972492 14251757 17 18409728431278189861 17492 54 18266198286615400932 21285901 2 18334293167336994813 23419403 2 17840266069931828745 23557571 272 17915455000166313138 23559900 14 18130794403947393036 27425 322 16734668808610457341 3298306 158 18127693948766271133 35225 105 17404338129311557956 463206 1 17627514070798754015 5265222 85 17693384751055944420 59755656 215 18194391432910618559 70251023 43 17629785395048704311 > 638.04 9.62 4.35 2.79 10.18 0.89 -0.52 -3 0.77 -2.34 0.08 -2.89 -0.9 0.05 > 1330.541 > 362 > 2 5 10 $$$$