67927907 -OEChem-04252402443D 66 69 0 1 0 0 0 0 0999 V2000 3.3465 2.9582 0.6617 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9461 3.1521 -1.7148 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 -2.9975 -0.5034 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8799 0.2344 0.3534 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0874 1.1509 -0.5519 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9736 -3.9586 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 -3.6744 -1.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8966 -1.7361 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 -5.2726 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 -5.0871 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 -1.0161 0.6371 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1102 -0.6867 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0991 1.3871 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 0.1793 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6576 2.6780 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0721 1.3504 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 1.2985 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -1.0351 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3826 0.7408 0.3348 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0200 2.4341 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 3.8174 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0178 -0.4205 1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4617 0.8574 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4760 1.2910 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4531 3.6950 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4098 2.2938 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3863 -1.0880 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9772 -1.7845 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4193 2.0576 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1296 0.0760 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6330 -2.8946 1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9815 -3.7358 1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0096 -4.0319 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7988 -3.7022 -2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9069 -3.2038 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8274 -1.9097 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 -1.1235 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9482 -6.1173 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4967 -5.4671 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 -5.1953 -1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 -5.8306 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7712 -1.6325 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0508 -0.8197 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2049 -1.4660 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0926 0.2341 2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7031 0.3629 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3972 0.5539 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 -1.9907 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 4.8153 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0465 -0.2254 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7538 -0.4573 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8474 1.6401 -1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4600 -0.0646 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0766 2.1937 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0288 4.5937 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8872 -2.0418 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9463 -1.9964 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2209 -1.7959 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6211 0.4820 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4502 2.2857 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6941 2.8922 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1621 2.0063 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2138 0.0401 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6087 -3.8608 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3765 -2.9543 2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6507 -2.7264 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 26 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 23 1 0 0 0 0 5 26 1 0 0 0 0 5 59 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 21 1 0 0 0 0 16 24 2 0 0 0 0 17 20 2 0 0 0 0 17 46 1 0 0 0 0 18 27 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 29 1 0 0 0 0 19 47 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 25 2 0 0 0 0 21 49 1 0 0 0 0 22 28 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 30 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 27 30 2 0 0 0 0 27 56 1 0 0 0 0 28 31 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 M END > 67927907 > 1 > 39 34 231 246 111 155 168 31 245 83 142 140 187 223 13 175 117 252 125 204 137 121 73 257 63 108 250 254 57 30 104 189 207 136 116 88 179 196 46 178 185 35 224 58 238 95 212 27 230 110 218 258 74 25 8 216 156 146 210 244 97 59 94 194 144 240 229 128 249 127 193 93 213 151 197 232 32 70 248 80 233 239 38 150 100 228 200 234 120 12 195 41 56 255 139 91 67 28 176 203 184 14 72 153 112 23 123 209 71 82 135 260 22 217 170 251 49 21 219 85 131 105 138 3 174 50 148 115 64 167 222 6 81 79 190 235 84 173 192 86 90 101 65 166 132 89 169 54 17 181 133 29 259 76 130 62 40 102 66 96 206 182 220 177 7 198 247 186 18 158 152 11 77 159 163 69 205 44 141 237 226 15 114 165 208 106 37 149 24 129 164 36 162 48 188 33 124 87 147 154 122 4 51 157 253 211 243 113 191 109 99 161 225 145 60 171 92 19 78 242 20 241 9 134 236 201 1 227 42 5 214 107 68 98 160 103 215 119 2 53 16 183 52 10 143 199 126 202 26 172 221 45 180 118 75 43 61 256 55 47 > 31 1 -0.2 11 0.37 13 0.1 14 0.1 15 0.1 16 0.1 17 -0.15 18 -0.15 2 -0.57 20 0.09 21 -0.15 23 0.3 24 -0.15 25 -0.15 26 0.54 27 -0.15 3 -0.81 30 -0.15 4 -0.57 46 0.15 48 0.15 49 0.15 5 -0.73 54 0.15 55 0.15 56 0.15 59 0.37 6 0.27 63 0.15 7 0.27 8 0.27 > 10.4 > 10 1 2 acceptor 1 29 hydrophobe 1 3 cation 1 31 hydrophobe 1 4 cation 1 5 donor 5 3 6 7 9 10 rings 6 1 4 13 14 15 16 rings 6 13 15 17 20 21 25 rings 6 14 16 18 24 27 30 rings > 31 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 040C7F6300000027 > 102.6216 > 50.776 > 10815517 723 18055912345322727591 10838868 158 18041581172842116907 11014199 57 17474102584529071054 11135926 11 18195235620873848365 11227688 84 18197199374500154591 11421498 54 17488744463132480689 11445158 3 17967816058936977700 11488393 25 18050288063825262122 11828532 37 16591425551342848131 12058002 1 17415594062074684116 12422481 6 18342742952539304835 13140716 1 18411982472658894145 13402501 40 18334296461566010081 14117953 113 18339077211760860991 14790565 3 18412265072705513548 14863182 85 18337117761105450324 14866123 147 18268137829147613998 15274700 242 18116691033508741418 15927050 60 17977953715196433732 15968369 26 17832127339082257246 16728300 4 17536288368805800186 18608769 82 18334575767959061912 19315092 285 15976590520089463821 19591789 44 18410847772437609844 20028762 73 18272927241341370055 21033648 29 18130779113779385001 21583282 1 17534357917833519028 23559900 14 17474651863959713708 3178227 256 18411141307614072080 3383291 50 18340760435271846274 3493558 16 15000257432727419598 354706 109 18268129024733105179 3737641 26 18054232029255869181 373842 8 17615694372545965459 38695281 34 18413670210169945355 437795 96 18335139774526971043 4403749 210 18337940307324983241 4461854 278 18268165304412505803 484989 97 18409174294861169754 50677037 204 17836918267831926251 57307002 85 17749973062709605465 59755656 215 18262798441621514453 > 621 11.69 6.76 1.26 2.62 7.34 -0.12 -2.91 3.97 1.76 -2.14 1.29 0.43 1.38 > 1298.034 > 353.2 > 2 5 10 $$$$