60482164 -OEChem-04262403473D 54 55 0 1 0 0 0 0 0999 V2000 5.2148 0.3157 0.6031 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0821 0.6711 -0.5128 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4823 0.8774 1.9205 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4192 1.9717 1.2536 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1655 -1.3873 0.7364 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 1.7984 0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 1.6524 -0.8372 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7773 -2.2021 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7392 2.2286 -0.7457 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5668 0.7077 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2787 0.4793 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4567 1.9365 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 1.3345 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -2.9955 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9372 -3.1139 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6318 0.9641 1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1851 0.7646 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8573 3.7159 -1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9959 -1.8493 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5848 -0.5203 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3151 1.2776 0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8685 1.0778 -1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1010 -2.1787 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3839 0.1498 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7952 -1.1791 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2389 -2.9027 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5599 -3.5942 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 -1.5765 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 1.7239 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1594 -1.8344 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3556 2.4861 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6954 -3.6590 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 -2.3288 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 -3.6109 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2043 -3.7788 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8277 -2.5272 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6848 -3.7346 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9058 0.9174 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8958 0.5767 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0171 4.0595 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7861 3.9349 -1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8567 4.3108 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 1.6744 -1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7179 -0.3057 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 1.4601 1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 1.1201 -2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9338 0.9188 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6582 -1.4182 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8230 -3.6390 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8889 -3.4093 -1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3987 -2.4821 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8402 -3.9979 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7737 -4.2167 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4392 -3.6795 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 30 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 43 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 29 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 20 2 0 0 0 0 11 24 1 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 60482164 > 1 > 1 35 106 194 186 117 65 203 45 156 188 193 7 149 202 22 178 109 86 4 24 108 171 139 67 53 101 185 66 162 187 112 155 57 151 94 39 105 15 154 164 173 59 167 79 206 14 49 99 110 88 25 126 128 140 189 113 76 55 19 116 56 146 43 160 51 68 71 129 170 103 48 92 195 144 130 153 200 125 209 78 36 201 102 168 34 54 123 137 132 161 182 85 152 75 50 40 33 30 84 95 172 163 196 176 142 134 73 70 69 192 184 46 87 208 119 207 107 21 104 165 135 29 136 16 32 62 47 72 37 177 11 97 64 41 6 143 89 90 93 77 31 18 204 98 52 80 124 13 181 145 38 199 190 12 82 120 133 138 83 63 114 26 191 180 8 20 197 169 157 183 10 81 23 115 58 147 2 122 159 118 5 27 174 60 141 42 198 150 121 175 28 210 148 61 166 9 74 91 3 158 96 131 205 127 100 179 17 44 111 > 34 1 1.45 10 -0.01 11 0.1 12 0.57 13 0.12 16 -0.15 17 -0.15 19 -0.14 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.14 27 0.14 3 -0.65 30 0.42 31 0.4 38 0.15 39 0.15 4 -0.57 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.91 6 -0.87 7 -0.55 8 0.36 9 0.43 > 8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 3 8 14 15 hydrophobe 6 10 13 16 17 21 22 rings 6 11 19 20 23 24 25 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 039AE27400000001 > 66.5162 > 50.763 > 11089746 13 10015584991343194360 11135609 12 18334859411477044885 11135609 99 18270962333313003174 11186622 123 18261105227884807866 117089 54 18118417369591078187 11796584 16 18192706748815080312 12422481 6 18202568362767109175 12633257 1 16415197935743182421 13583140 156 18129925824301114324 1361 4 18410015455210605002 14211702 104 18334580144045290602 14251751 18 18411421670262701110 14251764 30 18263647432455238515 14347332 77 18260548922429941709 14739800 52 9943516359133542038 14950920 106 17418095468402221681 15001296 14 18335135418644266650 15799311 1 18339941345699171684 16110190 28 18342742909953966551 17349148 13 17385439929575422808 17492 89 18408325492594699804 17780758 139 18130792291546364953 21033648 29 14692302694747907417 21585480 29 17985814059224249734 229767 44 18272652393779311087 23424784 1240 18271251517223390110 23559900 14 18411691076181454009 25122255 55 18409454647986382770 2838139 119 9079123236884005993 312425 54 18202291290395108161 32027 91 17905881484162668150 338550 245 18335424560417000078 397830 11 18270102622372771016 4073 2 18339073792491898912 4144715 1 18340483349266967696 4435113 14 18270417022015202646 463206 1 18337675320790863323 484989 97 18342184320067960806 5104073 3 17917150490372863488 54583773 228 18410020910900532134 56633871 153 18268713999448456063 6431902 208 18409162246803217087 7970288 3 18191588756043665603 8863177 126 18341895152340138102 > 526.95 16.79 4.26 1.3 5.6 2.01 -0.11 12.25 -3 -2.79 1.05 0.57 -0.31 1.38 > 1083.613 > 304.6 > 2 5 10 $$$$