54452622 -OEChem-04232423563D 54 56 0 1 0 0 0 0 0999 V2000 3.0702 0.6719 2.2461 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6245 -2.3047 -0.7864 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3649 1.4823 -0.1828 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2525 0.9970 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2213 -0.1275 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6218 2.3329 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9279 0.2054 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 2.5843 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 1.7612 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5012 0.7051 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 0.8741 0.0244 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3514 1.0157 0.8865 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4036 -0.2836 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 1.1370 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4926 0.1289 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2456 -1.6499 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3985 0.1661 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7275 0.6912 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 -1.2511 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0827 -2.5668 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2355 -0.7505 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0777 -2.1169 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7798 -0.1265 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3623 -2.0689 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5971 -1.5067 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5270 1.0771 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9940 -0.3016 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 -1.0671 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 3.1545 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4261 2.3405 -1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2404 -0.6253 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 0.2296 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 2.7263 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 3.5214 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 2.8041 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7677 1.6674 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2393 0.3456 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0700 1.6303 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7503 -0.1698 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 2.0673 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 2.1553 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 0.4406 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 1.0164 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4811 -2.0149 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5304 1.2278 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 0.6996 2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8843 1.7645 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3609 -1.7114 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9611 -3.6306 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0099 -0.4004 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7297 -2.8305 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7395 0.3172 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2082 -3.1428 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3223 -3.2292 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 46 1 0 0 0 0 2 25 1 0 0 0 0 2 54 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 17 21 2 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 19 24 2 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 M END > 54452622 > 0.8 > 1 103 72 28 70 54 168 157 57 204 17 123 138 185 4 174 139 30 197 32 15 135 50 77 181 140 131 212 80 26 195 179 130 73 137 69 122 176 52 199 21 65 217 152 64 198 62 39 68 111 213 51 156 150 119 60 2 87 166 46 146 121 45 118 161 124 155 210 134 66 172 149 194 16 93 63 144 193 8 109 35 49 76 6 95 96 86 200 132 202 211 59 164 162 177 184 74 55 186 145 20 23 171 205 22 58 81 84 187 128 101 158 3 147 175 192 38 203 141 75 43 25 219 9 79 127 61 78 191 117 92 151 11 120 88 116 142 159 90 133 19 160 44 115 169 207 36 209 215 112 40 196 67 154 37 91 216 12 136 178 107 173 41 27 190 163 182 165 148 24 100 218 82 99 143 126 214 31 183 14 180 170 167 114 42 188 153 125 201 48 105 94 110 89 83 189 208 56 85 98 34 102 13 71 10 47 113 206 53 129 29 5 97 104 108 33 18 106 7 > 31 1 -0.68 10 0.14 12 0.42 13 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 3 -0.81 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.45 7 0.27 8 0.27 9 0.27 > 7.2 > 8 1 1 acceptor 1 1 donor 1 14 hydrophobe 1 2 donor 1 3 cation 6 13 16 17 20 21 22 rings 6 15 18 19 23 24 25 rings 6 3 4 5 6 7 8 rings > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 033EE18E00000001 > 57.6304 > 40.596 > 10299344 5 18341898497502151826 10693767 8 17386840618207610250 10740516 88 17986689082266985462 11089746 13 9943805590731680257 11524674 6 16845289462748493607 117089 54 17972325272693732619 11991303 11 14201689696943050953 12166972 35 18041000660767071180 12422481 6 17775001319308197111 125118 31 10735875084606355410 12592606 108 18341327882045314487 12616971 3 15267050480338380456 12760667 363 18335706057237422427 12778500 126 11743845738272353404 13167372 99 9583520919372089198 13533116 47 18411418453596291196 1361 4 18190462855857059623 13668630 136 18113900468053202735 13673619 4 18273494559566791928 13685833 64 18413107256058362424 13690498 29 17967808332712648837 13782708 43 18201712959715367304 14123256 34 18334015012416826507 14178184 131 18129660923862084639 14251757 52 9727633882692082254 14251764 30 18413106186685502001 14420673 8 18410294740297034339 14556957 393 15357983313396946679 14598715 104 9367345895048675839 14729087 3 10303815375979098771 14767858 380 15574711395995358737 15142383 8 10015864276392700542 15183329 4 18186794799246542083 15348495 7 16988276616355429835 15350500 55 8430303637933083782 15352257 5 18411700988965680811 15419008 145 11095622039520337366 16120349 21 18342464712263805457 17134984 74 17676204676372338914 17780758 139 18131072641484262969 18335252 98 18337673117799395440 18608769 82 18410291428028208898 18927931 339 17895188923035413119 20157964 124 11242245239151343312 20281389 69 10087641515686183517 20398071 356 18412829066531647535 21130935 74 18130222782866723899 21150785 3 13551191104574847427 21267235 1 18409732850250923820 21424621 283 10519987067018572725 21682296 61 18411701015452487063 21859007 373 11095619878486461002 22149856 69 18202287983386607648 22288116 15 13695879159836748369 2303208 19 18341606027551893633 23081809 10 15984812796437654433 23424784 1240 18058736797389080134 23522609 53 18124908791288028097 23559900 14 18338788000656623020 2838139 119 9151174246953353305 300161 21 11095887068655580885 3004659 81 17822288019920294357 312425 54 17203317970496550579 3178227 256 17418092122886506422 3383291 50 18333729143378180851 3472631 163 8862939485529379624 4107672 100 17895470324723919405 439807 62 18410573946845158454 46194498 28 17821726157031696588 465052 167 17989204837795135068 474113 269 18127962213627009519 5104073 3 17989484104336178032 5283384 27 8286197240937585354 5385378 56 13901915479655749004 5470011 282 17748829622409513966 5937810 71 12180112165281520223 636775 8 18342184320004306998 8863177 126 18272363217513989170 9995097 26 18342183259210337494 999808 66 18411983568133751287 > 497.77 23.02 2.62 1.13 0.56 0.45 -0.22 18.26 -0.46 -0.83 0.24 0.09 -0.15 1.41 > 1042.656 > 280.8 > 2 5 10 $$$$