70579806 -OEChem-03282418403D 46 47 0 1 0 0 0 0 0999 V2000 -5.8611 2.5123 0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9924 2.6099 -0.8069 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3112 -0.0672 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2603 -0.2190 -0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2376 1.3988 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 0.3488 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6265 1.9602 1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5679 1.7997 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9347 -0.6369 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1468 -1.6225 0.0277 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9661 -2.2486 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4526 -1.7110 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -0.0862 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5955 -1.6838 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 -2.2346 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1135 -0.6097 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3271 -0.1237 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0304 -1.8738 1.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5874 0.5168 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7548 1.9705 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7481 -0.6431 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 -1.2774 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8575 0.2953 -1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 2.0251 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6126 1.4792 1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2765 0.2819 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -0.2594 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0482 1.4446 1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 3.0204 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2201 2.4304 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5689 2.1530 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0515 -2.1441 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 -3.3310 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1647 -2.1572 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0503 -2.1514 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 0.7502 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 -0.0001 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4586 0.4434 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1748 -3.0728 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 -0.1725 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2449 -1.2606 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8077 -2.9264 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9707 -1.6413 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5513 0.4740 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4719 -0.0276 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9676 3.4589 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 46 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 M END > 70579806 > 0.8 > 1 178 123 47 170 94 161 40 121 39 171 114 181 179 71 62 180 98 36 182 193 174 86 17 119 43 57 67 149 169 19 53 102 110 190 12 97 90 93 33 28 138 105 9 66 21 146 184 202 152 188 107 122 82 158 130 151 117 51 46 80 165 108 116 73 72 133 157 99 143 20 168 32 166 142 204 6 136 185 84 113 145 195 29 15 207 183 134 22 31 198 2 197 76 109 34 60 16 75 54 135 127 128 111 83 156 92 101 23 201 89 30 163 194 106 50 203 176 27 175 167 7 186 18 103 81 147 192 26 104 100 196 61 11 45 155 79 69 132 115 25 37 63 150 55 205 139 199 8 44 24 14 56 10 206 70 140 154 13 112 42 65 200 4 59 91 144 189 35 3 162 159 5 124 58 187 95 177 137 118 74 41 148 153 87 85 126 129 38 131 172 78 64 49 48 191 96 88 160 68 173 52 164 77 141 120 125 > 17 1 -0.65 11 0.14 12 -0.15 13 -0.15 14 -0.14 15 -0.15 16 -0.15 19 0.06 2 -0.57 20 0.66 3 0.14 35 0.15 36 0.15 39 0.15 40 0.15 46 0.5 9 -0.14 > 7.2 > 7 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 3 1 2 20 anion 4 10 11 17 19 hydrophobe 6 3 4 5 6 7 8 rings 6 9 12 13 14 15 16 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0434F65E00000001 > 33.9545 > 35.762 > 11089746 13 18342447132503850446 11370993 144 18335417950383249030 11552529 35 17097501044369729682 12107183 9 18192702363495586306 12390115 104 18410582798456017175 12596602 18 16660646284351596401 12633257 1 16081375184553556979 12892183 10 17894917287454627699 12969540 114 16845287284835706434 13103583 49 15140972755131020809 13402501 40 18343300362402321449 13544653 18 12179838416090631054 13944108 23 17696195807583686673 14123255 352 18413671301159930901 14178342 30 17749115517003056739 1420 369 8214140776370489665 14251764 38 18266177412473286457 14251764 75 18054514595840809625 14341114 328 16877942762979691936 14347329 18 18343015571220034096 14576447 43 11383832649551427788 14739800 52 18267846406825673320 14790565 3 18188496890575362812 14848178 5 8862939476812896337 15209294 21 18334289889949503438 15475509 8 18041577862370968646 17834072 32 18342175549037275873 17844677 252 18266182906104976188 17959699 21 18342457097244604584 193927 3 9799403460285875277 19784866 170 18113900454968087774 20621476 21 11891598080390009912 20645477 56 18202009862584435631 20739085 24 17604149208126963550 20832881 197 18338239242098132482 21033648 144 17345189115669949288 21033648 29 18272081742658741264 21279426 13 18343025471794377358 21401589 2 18336271159228130185 22289505 5 17988928886183393932 23379529 103 10015279374355644437 23559900 14 17988082175893350046 23569914 2 17269708651567323976 270888 7 18341049610776706761 2838139 119 18273489070266083125 2916195 48 18270115850612864722 293599 30 18411420600704892774 316301 35 8934460514031067228 5104073 3 18040990752667695210 59682541 35 18335154081653631617 633830 44 18411411843604491886 636775 72 18051971713314275328 7808743 9 18411978066238232657 7970288 3 8574129649834419441 90127 26 18339366369885008850 > 399.85 13.21 2.93 1.14 1.84 1.03 0.11 11.64 0.78 -3.49 0.35 0.11 -0.19 0.87 > 814.088 > 230.5 > 2 5 10 $$$$