65280060 -OEChem-04262420233D 43 44 0 1 0 0 0 0 0999 V2000 2.1418 0.5812 2.1277 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4282 -1.2426 0.7645 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0076 -0.9794 0.1359 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5085 0.5290 1.1632 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 -0.7049 0.3869 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1079 -0.9856 1.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 0.7671 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2291 -1.5445 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -0.5586 1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5917 -2.0966 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2430 -0.6182 -0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 1.5820 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4123 1.3037 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 -0.3376 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4397 -2.4402 -1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7818 -0.2187 -2.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -2.0954 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2525 2.9337 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5096 2.6553 -1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 3.4703 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7672 -1.2467 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 -0.4950 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 -2.0631 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3102 -2.0990 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3839 -0.6470 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7185 -2.2882 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4655 -2.9983 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1255 -1.3608 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -0.0179 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 1.1998 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3029 0.6814 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6161 -1.5544 -1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9507 -3.1999 -1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4114 -2.8330 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4974 0.8389 -2.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5845 -0.3766 -2.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 -0.8074 -2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5033 -2.2460 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0851 -2.3896 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 -2.7665 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9658 3.5695 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 3.0726 -2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 4.5227 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 24 1 0 0 0 0 3 9 2 0 0 0 0 3 14 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 12 18 1 0 0 0 0 12 30 1 0 0 0 0 13 19 2 0 0 0 0 13 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 M END > 65280060 > 0.8 > 2 199 140 200 37 148 207 171 4 1 127 177 182 76 155 189 174 119 14 59 116 180 23 97 91 83 164 156 160 33 212 210 166 109 134 69 168 151 112 52 75 65 213 193 49 169 144 67 94 178 141 154 108 93 120 158 70 53 195 190 179 205 203 118 147 3 198 184 6 7 38 58 143 142 153 25 167 104 27 145 128 208 50 206 135 107 152 201 26 47 44 204 117 99 192 129 30 185 157 202 63 79 13 8 18 101 54 73 56 32 115 163 31 87 100 92 106 124 5 24 39 197 74 172 9 161 136 181 95 103 81 72 71 194 85 132 20 165 82 11 149 29 176 35 188 110 123 66 159 183 46 98 150 133 19 15 17 173 122 131 28 48 162 12 125 96 186 42 10 130 121 51 61 86 22 40 102 187 88 211 62 139 89 45 175 111 55 126 105 84 16 68 64 191 77 43 36 137 209 80 146 138 113 57 78 90 196 41 170 114 34 60 21 > 22 1 0.18 11 0.18 12 -0.15 13 -0.15 14 0.34 18 -0.15 19 -0.15 2 -0.9 20 -0.15 24 0.36 3 -0.57 30 0.15 31 0.15 4 -0.51 41 0.15 42 0.15 43 0.15 5 0.41 6 0.18 7 -0.14 8 0.27 9 0.2 > 7 > 8 1 15 hydrophobe 1 2 cation 1 2 donor 1 3 acceptor 3 11 16 17 hydrophobe 3 3 4 14 cation 5 1 3 4 9 14 rings 6 7 12 13 18 19 20 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 03E4183C00000002 > 23.9687 > 40.595 > 10165383 225 17979649930635115752 10369192 42 17343483786411029296 10498660 4 18187077326215751564 12035759 4 17967253074660337661 12553582 1 18187931715802437059 12623949 98 17489035983927355767 12633257 1 15554168176671759727 12788726 201 18186795864424493587 13009979 54 17986691448819611371 13149001 5 17608083484096001459 14022347 108 18189605198079974371 14178000 29 18198338649283705551 15475509 8 18411421705260742951 15664445 248 18263920097852345848 15842332 3 17532644629566590202 16752209 62 18113329812928653843 17357779 13 18268975618310477981 1813 80 18339636866993856623 18222031 100 18339635767561700823 20388580 30 18266177425705822111 20600515 1 18118947316703514859 20642791 239 16950852530095127957 21524375 3 17611743405900953345 21618674 68 18338233903031309816 22112679 90 18266199343077089657 22620623 9 18269005214550332725 22849341 161 18267604553571094995 229495 10 16915923240472607761 23419403 2 17614235213009284181 23557571 272 18337095856692852936 23558518 356 17825937135888873187 25147074 1 17678447576591689698 312423 11 17604145900907109794 3286 77 17632863048559174250 394222 165 14996270475006196640 44062 13 18052266098513927710 465052 167 14835568097558661271 6049 1 18131343094852095352 621550 34 17915161624161935624 621550 5 17988648514100603945 7164475 11 18115853136090102962 7399639 24 18058714940458207408 81228 2 18333725802214650177 9971528 1 18198897201348663395 > 400.5 9.09 3.41 1.77 0.07 2.4 0.03 -8.83 -3.62 -4.38 -1.13 1.56 0.07 0.11 > 805.057 > 238.4 > 2 5 10 $$$$