45270722 -OEChem-04262411303D 41 42 0 1 0 0 0 0 0999 V2000 0.7257 2.0617 -0.7072 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6986 -2.0268 1.3537 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7614 -0.0958 1.8765 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8352 2.5090 -1.6375 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1454 -0.6840 0.4702 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1673 1.2460 0.8520 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5885 -1.0491 1.3746 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1465 -1.3432 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1773 -1.1544 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1007 -2.3153 2.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6357 0.0643 1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0895 -1.8087 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 -1.4311 -1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7085 -2.0853 -2.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3846 -1.8966 -2.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 2.4440 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 0.0839 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7457 2.4939 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2345 1.3692 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5502 -0.4402 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 2.1307 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7080 0.3211 0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 1.6065 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 -0.6753 1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3474 -2.1080 3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 -3.1048 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0073 -2.7113 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1276 -1.9560 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5854 -1.2975 -2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 -1.2041 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2156 1.2903 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4429 -2.4462 -2.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 -2.1129 -3.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6550 2.4890 1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2745 3.2881 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3973 1.6205 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3558 3.4012 -0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3483 3.1340 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6797 -0.0722 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5306 2.1992 -0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3664 2.5421 -2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 11 2 0 0 0 0 4 18 1 0 0 0 0 4 41 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 30 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 45270722 > 0.8 > 1 101 97 140 2 37 41 52 26 176 183 54 152 193 205 111 71 197 73 38 120 93 163 177 134 89 50 36 65 184 189 153 135 76 116 145 75 33 142 211 127 59 179 185 206 64 158 28 164 124 201 207 9 94 95 154 87 13 77 23 78 165 204 74 132 131 150 147 168 119 51 60 88 181 156 199 34 67 117 27 70 31 61 55 72 173 58 187 172 190 21 57 90 109 182 203 148 62 129 209 161 91 96 198 12 188 160 14 202 123 170 215 16 4 166 80 155 216 82 196 212 105 42 29 167 214 81 200 46 3 17 191 118 5 208 53 44 121 169 68 178 86 20 137 35 180 30 115 210 171 103 126 141 79 99 130 56 195 175 146 139 151 98 136 107 138 6 22 18 11 157 213 63 186 104 143 40 113 83 84 192 162 144 128 174 45 133 112 85 32 25 108 194 19 149 122 100 47 39 66 49 102 159 8 7 15 114 69 106 125 48 10 110 24 43 92 > 32 1 -0.18 11 0.57 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.3 17 0.1 18 0.28 19 0.18 2 -0.18 20 0.18 21 -0.15 22 -0.15 23 -0.15 28 0.15 29 0.15 3 -0.57 30 0.4 31 0.37 32 0.15 33 0.15 38 0.15 39 0.15 4 -0.68 40 0.15 41 0.4 5 -0.6 6 -0.73 7 0.2 8 -0.14 9 0.1 > 7 > 9 1 10 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 6 17 19 20 21 22 23 rings 6 8 9 12 13 14 15 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02B2C6C200000001 > 72.3181 > 45.673 > 10871710 139 17982455102556437412 11045515 52 17836069444924030775 11221954 11 18195821660814143209 11552529 35 17679589110443578298 12077114 3 18409170999782678769 121448 382 16773212021397294471 12363563 72 13696428975068255474 12403814 3 18270689782723971603 12422481 6 18270422554459704483 12633257 1 18044945566764140560 12788726 201 18127953390476922679 12892183 10 17895204310890567218 13583140 156 18260269620495465554 14251751 93 18343307002294569292 14251764 38 18194966245015293049 14790565 3 17970643002944788580 16752209 62 17203039811277102662 17492 54 18197472139821622765 18981168 100 17988099819280658205 20261772 1 18342748450345623592 21756936 100 18122356932906397320 22907989 373 17417240073587811453 23419403 2 17839778913382155543 23598288 3 18340769329283536966 238 59 17700141997785786685 35225 105 14563905025006514061 445580 2 17681267763702775462 6438718 38 18342170089901805924 81228 2 16556499572090046198 9862522 239 18343586247830039869 > 455.37 7.82 3.29 2.15 6.13 1.11 -0.57 3.84 2.5 -1.93 -0.87 -1.85 -1.58 -0.59 > 940.121 > 261.3 > 2 5 10 $$$$