60167889 -OEChem-04232421193D 62 65 0 0 0 0 0 0 0999 V2000 0.8587 -2.5631 0.6503 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 -1.1327 0.2176 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 -0.3643 -2.0265 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0914 0.0976 -0.4643 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0592 2.3265 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3804 1.6266 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 0.3059 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2006 -1.9335 1.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6213 -1.8179 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3704 -0.4377 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6047 2.7430 1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0526 3.5476 -0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0969 -1.3255 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4993 2.3254 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 -1.8253 -1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 -0.3161 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -4.0087 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7477 1.7035 0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 -0.1217 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 -1.9609 1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8771 0.3828 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 -1.0731 -2.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5244 -0.1886 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 0.4468 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 -1.3923 1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 -2.5805 -2.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7836 0.4015 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9233 1.7797 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8880 -0.3888 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1457 2.3177 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1892 1.4417 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5148 1.9844 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 1.6703 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 -1.1631 2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0373 -2.6621 2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 3.4944 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 1.8777 2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5960 3.1693 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7341 4.3338 -0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0484 3.9821 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 3.2611 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4262 3.3547 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 -1.3453 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 -4.5164 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4587 -4.4167 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 -4.2636 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6192 2.2474 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1856 0.3917 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3015 -2.8976 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8491 -0.1013 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 -1.0108 -3.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2861 1.3723 -0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 -1.9076 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2325 -2.1924 -3.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 -3.6374 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8009 -2.4831 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1153 2.4707 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8630 -1.4732 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2690 3.3915 -0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4187 2.5437 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2371 1.1774 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9165 2.6468 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 9 2 0 0 0 0 2 10 1 0 0 0 0 3 10 2 0 0 0 0 3 22 1 0 0 0 0 4 29 1 0 0 0 0 4 31 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 10 1 0 0 0 0 7 16 2 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 15 22 2 0 0 0 0 15 26 1 0 0 0 0 16 21 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 2 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 20 25 2 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 60167889 > 0.8 > 12 4 108 184 58 78 59 100 110 211 143 95 21 208 235 11 112 97 251 75 233 22 183 238 209 77 46 28 70 148 203 207 150 92 119 124 72 158 109 94 26 210 187 199 239 167 50 93 62 201 178 68 212 82 106 37 241 138 79 87 9 179 104 185 25 105 157 200 15 168 232 42 80 61 89 159 34 29 170 118 10 107 205 165 182 81 111 113 47 188 177 204 176 152 216 133 32 142 139 43 96 35 116 24 101 154 88 223 31 36 53 83 175 52 69 231 169 192 220 234 86 244 140 73 134 103 180 51 221 85 191 160 74 45 114 99 214 202 225 245 54 63 161 76 156 186 127 65 196 194 193 224 222 7 249 30 164 27 23 247 173 181 128 91 163 162 228 38 67 155 248 243 125 253 44 39 122 151 230 64 126 60 174 219 71 102 131 16 252 49 206 237 57 18 120 172 66 250 197 171 8 56 246 90 215 130 33 213 84 5 189 229 240 218 149 3 41 129 17 132 198 226 137 141 98 217 195 166 153 117 147 48 20 242 236 146 40 14 123 144 136 190 19 145 115 55 2 121 13 227 1 6 135 > 39 1 -0.84 10 0.62 13 -0.14 14 -0.15 15 -0.14 16 -0.15 17 0.37 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 0.16 24 -0.15 25 -0.15 26 0.14 28 -0.15 29 0.16 3 -0.62 30 -0.15 31 0.17 32 0.14 4 -0.62 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 0.14 50 0.15 51 0.15 52 0.15 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.14 8 0.51 9 0.41 > 6 > 8 1 4 acceptor 3 1 2 9 cation 3 2 3 10 cation 3 5 11 12 hydrophobe 6 13 19 20 23 24 25 rings 6 2 3 9 10 15 22 rings 6 4 27 28 29 30 31 rings 6 6 7 14 16 18 21 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 039616D10000000C > 123.3585 > 40.736 > 10811444 77 18341614845077931045 11828532 37 17677624218861246761 12633257 1 15936414484858039814 12778500 126 17385998464988045504 13103583 49 15213305278457498234 13150687 139 17988932158537219038 13402501 40 18410012147853672064 13673619 4 10159695794220563275 14117953 113 18408045104619677420 14251764 30 9871756779680144614 14556957 393 16917078750158510441 14681490 219 18202000993545944377 14725015 67 18411410684121902400 14767858 380 15841555171301268974 14950920 106 13262694642414707069 15082195 135 17845372146703007953 15183329 4 18409446973033436425 15238133 3 18114472257793182884 15274700 208 16843872278830361520 15289351 153 18338792309093701808 15320295 40 17989485191811547530 15351339 4 18265888065349323193 17492 54 16917351445879097554 17980427 23 17168432669744505447 18335252 114 18201433649544774268 19304152 47 17114659078494228896 19319366 153 16200148738364487511 20554085 129 18114185219926657263 20567600 254 18408040714677147658 20715895 44 18408044017565352040 20721686 124 18341047415426576422 20737093 193 13894811762577189681 21033648 29 18336537330993895216 21133410 38 17916041074471687209 21304303 282 18338231699376457783 21475661 188 18335142037557666776 21774942 28 18270401577064431784 21968339 14 18131070394419794874 23559900 14 17969242060882962495 24893992 56 18259985985588003177 25223398 141 17058921354915783678 27425 322 17096651100723295104 2838139 119 18411416249723725703 3298306 158 18270682098800879009 3459 39 17385714790982505549 34797466 226 18130792210105139709 4093350 32 17917431982930427989 513532 50 18263372395001943918 5372103 7 18343017813235335329 58260988 114 11459515321110884918 6058803 2 15336337150429401995 9981440 41 18113628901598524995 > 638.62 19.12 3.83 1.68 22.8 0.28 -0.52 -17.45 -2.45 -1.59 0.22 -0.43 0.95 2.37 > 1390.763 > 345.8 > 2 5 10 $$$$