656509 -OEChem-09042101313D 61 62 0 1 0 0 0 0 0999 V2000 4.7809 1.7403 -1.2584 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2117 0.7840 0.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2330 -1.9377 0.9435 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8462 -2.8852 -1.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 -1.0303 -0.8251 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 2.3133 1.8289 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 -0.5276 1.9424 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 -1.9849 0.4649 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.3025 0.0235 0.0777 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7727 -0.3016 0.0333 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4606 -0.9572 -0.2310 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4508 0.1563 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6324 -1.8173 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 0.2727 -0.0117 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8394 0.5697 0.7763 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2848 -1.2239 -0.2942 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9946 0.1914 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6287 -1.4822 -0.9793 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4171 -0.4790 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7650 -0.8712 -0.1594 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6613 2.0726 1.0611 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5024 0.6085 0.1572 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7523 -3.3357 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0290 1.7169 -0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 2.9066 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2665 2.2110 -1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9723 3.2672 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8221 0.0546 1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0019 -1.3411 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5363 0.2301 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1541 1.1385 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7976 -2.2278 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3338 -2.2889 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 0.7880 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 0.0798 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -1.6204 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9009 -0.1752 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0044 -0.2228 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6311 -1.0667 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8518 -1.4295 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 0.0843 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5043 2.4339 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2396 0.9036 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7209 -3.4384 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7797 -3.6095 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 -4.0623 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0169 2.1411 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1462 2.0995 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 2.8776 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 3.9560 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 2.5867 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8106 -1.4876 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 -3.2504 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2922 1.8327 -2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2718 3.3048 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1794 1.8860 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6968 -0.6187 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5506 3.2646 2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1302 4.0985 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8383 3.2036 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0724 3.4733 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 27 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 16 1 0 0 0 0 3 52 1 0 0 0 0 4 18 1 0 0 0 0 4 53 1 0 0 0 0 5 20 1 0 0 0 0 5 57 1 0 0 0 0 6 21 1 0 0 0 0 6 58 1 0 0 0 0 7 19 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 41 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 21 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 24 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 M END > 656509 > 1 > 1 201 205 23 141 60 110 208 206 197 61 202 106 128 75 63 85 51 142 80 29 188 221 147 20 71 194 192 145 47 129 176 41 177 152 27 212 179 163 171 186 199 70 9 167 62 98 162 28 154 160 209 103 133 156 100 184 135 219 118 49 64 58 68 189 153 124 150 108 105 149 95 158 97 185 19 67 7 37 99 12 123 180 54 120 181 175 173 42 132 115 22 146 172 198 26 210 216 214 92 155 34 35 17 25 107 217 168 218 215 130 131 6 183 169 174 122 59 66 104 211 36 90 164 81 77 127 72 187 94 57 65 213 44 170 33 79 159 91 13 166 11 55 126 83 102 196 222 76 101 113 157 195 45 43 140 82 139 38 69 117 200 8 48 193 125 40 138 182 50 119 143 111 56 204 4 178 136 144 134 73 165 112 223 32 207 190 10 46 15 3 220 52 24 86 18 74 114 116 14 87 30 53 84 96 93 109 5 151 39 224 148 161 16 137 31 89 88 21 191 2 78 121 203 > 26 1 -0.46 11 0.33 13 0.27 14 0.28 15 0.3 16 0.28 18 0.28 19 0.57 2 -0.56 20 0.28 21 0.28 22 0.51 23 0.27 27 0.23 3 -0.68 4 -0.68 41 0.37 5 -0.68 52 0.4 53 0.4 57 0.4 58 0.4 6 -0.68 7 -0.57 8 -0.81 9 -0.73 > 10.2 > 16 1 2 acceptor 1 26 hydrophobe 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 9 donor 5 8 10 11 12 13 rings 6 2 14 16 18 20 22 rings > 27 > 8 > 1 > 0 > 0 > 0 > 1 > 2 > 000A047D00000001 > 62.417 > 81.217 > 10066227 112 18334011679738937717 10675989 125 18263078808501573731 10835480 77 18412259562305197036 10906281 52 17916886654947798969 11135609 187 18194687197064824296 12788726 201 18129941153102002763 13690498 29 18054794159192829927 13944108 23 17758944932445090981 14117953 113 18270962350070561286 14790565 3 18192149296567913037 15183329 4 18342173315944380281 17349148 13 13326570809047915403 18222031 100 15913331307642537024 18608769 82 18116439322724262523 20715895 44 18186800292419958332 21279426 13 18339924818939596319 21285901 2 18338515227351693813 21424621 283 17240482503061105833 22079108 93 8214134157773015617 2215653 11 18201712934489012695 22289505 5 18413668015262179068 23559900 14 18271802457993856731 2871803 45 18413111641457543450 3004659 81 18408603652331469738 4073 2 18040720315345536691 4098825 35 18259704505804842845 46194498 28 18044093686107911925 5283173 99 18335701602787111333 59682541 52 18130214983211103685 6328613 192 18408886235394360493 70251023 43 18269564832084490090 7399639 24 17333642182299746673 9709674 26 18194682807328400331 > 514.32 15.53 3.49 1.27 11.7 0.31 -0.22 4.88 7.4 -0.52 0.35 0.11 0.36 1.76 > 1022.037 > 309.1 > 2 5 10 $$$$