70458108 -OEChem-03292406363D 60 63 0 1 0 0 0 0 0999 V2000 3.0647 -3.9617 0.7029 S 0 0 2 0 0 0 0 0 0 0 0 0 2.3435 2.0077 -2.3769 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6915 -3.9470 2.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 -4.5751 -0.7184 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 2.9806 0.8550 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9721 0.9799 0.3897 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7877 -2.6316 -0.8944 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 1.6096 1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4137 3.3238 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5554 0.6046 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2371 2.3754 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2057 3.9259 1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2679 3.8680 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 4.2439 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8950 -0.0140 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 4.2288 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 2.8683 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6818 0.1302 -1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0283 -1.1490 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9043 1.7760 -1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 0.3790 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6018 -0.8605 -1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9484 -2.1397 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7351 -1.9954 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8773 -1.7973 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 -0.4903 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9599 -2.2421 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 -0.0573 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0146 -1.3668 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2959 -4.2193 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5097 -3.8546 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2681 1.3217 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 1.5158 2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7858 3.2887 1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 4.3450 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1309 0.5721 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4236 -0.3916 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2976 2.6188 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 2.5408 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5555 4.9519 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3145 3.7399 2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6867 2.8830 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 4.5812 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 5.2539 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5788 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9567 4.5308 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 4.9806 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6253 2.9357 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 2.6037 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5948 0.9934 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4346 -1.2737 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2124 -0.7501 -2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0544 -3.0221 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4514 -2.7669 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 -0.1492 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8325 0.5903 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 -1.6969 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9349 -3.6240 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1405 -5.2781 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1467 -2.2975 -1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 27 1 0 0 0 0 1 30 1 0 0 0 0 2 20 2 0 0 0 0 4 31 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 25 1 0 0 0 0 7 31 1 0 0 0 0 7 60 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 22 1 0 0 0 0 18 50 1 0 0 0 0 19 23 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 28 1 0 0 0 0 22 24 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 70458108 > 1.2 > 1 25 27 99 183 134 86 165 2 91 199 79 90 160 51 158 159 47 28 9 131 24 6 115 133 52 186 157 128 197 206 33 127 117 85 57 164 114 65 145 94 35 129 62 29 97 12 104 81 177 101 119 161 193 70 14 98 172 69 136 123 21 153 42 4 207 23 107 106 143 163 176 74 188 130 174 31 111 3 195 156 56 118 171 7 142 205 196 179 95 146 103 72 148 43 139 45 102 80 15 77 63 108 39 192 64 13 110 190 185 105 178 200 8 147 18 55 201 22 93 112 144 162 76 48 26 88 173 170 83 155 122 53 36 38 166 40 116 135 20 121 181 132 125 168 167 113 19 169 78 71 180 204 32 141 92 187 138 50 11 60 209 89 194 100 184 44 49 87 84 46 182 58 10 5 82 41 54 96 67 59 66 126 202 140 34 61 68 16 191 203 152 150 151 175 109 124 73 154 37 198 30 17 120 137 75 208 149 189 > 37 1 0.24 10 0.37 11 0.37 12 0.27 15 0.1 17 0.06 18 -0.15 19 -0.15 2 -0.57 20 0.42 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 0.12 26 -0.15 27 0.06 28 -0.15 29 -0.15 3 -0.5 30 0.25 31 0.57 4 -0.57 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.84 60 0.37 7 -0.55 8 0.27 9 0.27 > 9.6 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 7 donor 4 13 14 16 17 hydrophobe 6 1 7 25 27 30 31 rings 6 15 18 19 22 23 24 rings 6 21 25 26 27 28 29 rings 6 5 6 8 9 10 11 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 04331AFC00000001 > 83.9157 > 55.842 > 10074138 170 16759404650375915832 10316853 100 17763189442042485427 1100329 8 18267303325833970158 11014199 57 18051135791485082494 114674 6 17984140641239977105 11552529 35 17621314637883914232 1361 2 18122063375828090873 144659 178 18266175041555945602 14674994 50 17032185282181957948 15110567 62 18196660802976588681 15351339 4 17763167434176867179 15968369 26 18120065486043998219 16114785 44 15689235681796184056 17627616 140 18194674002529145487 18681886 176 18411979148707758458 19319366 153 18266454506440606239 20775438 99 17628347482968229934 20775530 9 18265062331483197176 2132832 1 18193545684513393651 23516275 137 16193729991271563101 23559900 14 18337939122477693369 3298306 158 18051409870886396385 3882209 13 18049132528733383651 463206 1 18194968431084841121 484989 97 17977398444590867478 5309563 4 18343299293155353171 6433294 58 18267589189687125529 6669772 16 17910102848218955937 86090 222 17767411549381699913 > 609.26 10.27 7.74 1.51 13.97 0.73 -0.06 4.12 -2.16 -6.48 2.22 -0.39 -0.35 -2.58 > 1276.718 > 343.5 > 2 5 10 $$$$