60167851 -OEChem-04252407263D 59 62 0 0 0 0 0 0 0999 V2000 2.7782 3.5033 -2.1895 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 3.0139 0.0587 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 0.7020 -0.2119 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 -0.1157 -2.0726 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2442 -2.4425 -0.2145 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 2.8455 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7614 2.0184 0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4079 2.2139 2.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0548 4.2373 1.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9792 0.7954 1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6759 2.4879 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8155 1.9570 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 -1.5560 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 -2.2544 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9055 -1.6251 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0259 0.5109 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1115 0.0416 1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8082 1.7341 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1345 -0.2721 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2976 -2.2515 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 -1.3930 2.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5594 2.2515 -1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 -3.5656 0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 -2.3069 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2008 -0.2709 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0705 1.1644 -2.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4159 -4.2476 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5418 -3.6183 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3828 0.3423 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1836 -1.6539 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4957 -0.4352 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3756 -1.8109 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3109 2.8234 2.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 2.1702 3.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7532 1.2017 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9272 4.8375 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4788 4.8130 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 4.1603 2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7297 3.9169 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3056 0.3915 2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5187 3.4292 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0645 -0.5379 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2556 -0.8919 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4781 2.1235 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3539 -2.3522 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1644 -1.6670 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3900 -3.2522 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7921 -0.7895 2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0245 -0.8897 2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9934 -2.3567 2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1997 -4.0787 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0931 -1.8307 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6679 1.2970 -3.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 -5.2684 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3302 -4.1487 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4885 1.4216 -0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2978 -2.2177 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4296 0.0209 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2149 -2.4618 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 39 1 0 0 0 0 3 12 2 0 0 0 0 3 19 1 0 0 0 0 4 19 2 0 0 0 0 4 26 1 0 0 0 0 5 30 1 0 0 0 0 5 32 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 17 1 0 0 0 0 10 40 1 0 0 0 0 11 18 2 0 0 0 0 11 41 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 23 2 0 0 0 0 15 19 1 0 0 0 0 15 24 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 60167851 > 0.8 > 3 125 188 101 30 261 136 246 173 214 32 5 157 184 254 152 259 265 211 51 243 267 63 40 31 66 262 21 187 244 192 264 241 257 224 139 17 180 33 247 149 106 28 108 230 47 87 260 178 266 185 156 4 238 71 183 75 171 110 107 114 159 225 216 226 256 129 140 237 24 12 46 251 197 240 200 19 150 11 161 255 202 131 54 45 7 164 105 9 134 146 232 121 99 163 48 174 20 86 119 8 219 60 141 177 10 102 236 231 92 213 109 2 57 35 205 209 151 145 201 115 84 13 162 175 133 56 245 199 168 235 123 253 142 16 181 72 203 55 215 98 79 176 207 38 81 186 189 169 143 124 221 228 234 182 167 68 206 91 195 242 191 239 1 74 196 49 6 36 27 117 65 218 170 160 208 67 89 22 193 128 258 64 263 118 223 82 76 23 34 93 158 14 179 103 217 25 190 39 78 61 62 42 83 26 43 212 166 126 204 137 144 41 77 122 104 154 90 53 73 29 233 229 130 111 94 155 88 165 50 172 222 198 37 96 227 15 116 113 135 85 138 112 252 120 220 69 250 70 58 59 127 100 44 132 80 210 147 194 97 148 249 95 52 248 18 153 > 39 1 -0.19 10 -0.15 11 -0.15 12 0.41 13 0.14 14 -0.14 17 -0.15 18 -0.15 19 0.62 2 -0.87 22 0.19 23 -0.15 24 -0.15 26 0.16 27 -0.15 28 -0.15 29 -0.15 3 -0.62 30 0.16 31 -0.15 32 0.16 39 0.4 4 -0.62 40 0.15 41 0.15 43 0.15 44 0.15 5 -0.62 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.51 7 -0.14 > 6 > 10 1 2 donor 1 5 acceptor 3 13 20 21 hydrophobe 3 2 3 12 cation 3 3 4 19 cation 3 6 8 9 hydrophobe 6 14 15 23 24 27 28 rings 6 3 4 12 19 22 26 rings 6 5 25 29 30 31 32 rings 6 7 10 11 16 17 18 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 039616AB00000003 > 118.902 > 50.889 > 10169797 241 17983583189002891347 10940486 97 17259650048723817118 11069576 57 18336272245069255846 114674 6 18127692845234164505 11552529 35 17692811489507699650 11607047 403 17704070716641948558 11966995 16 17906150096467683631 12166972 35 18334011657847369358 12553582 1 18199488600838120163 131258 38 18191850405119327286 14068700 675 18338233752733678858 14117953 113 18271526386788098935 14856354 85 16762818093795292990 15250474 111 18411984633654749943 15927050 60 17767393948542014322 15968369 26 18191004898194456115 17809404 112 18051124787810083847 18336668 15 18334851693394576678 19026451 147 18410011018245585787 19319366 153 18338803445274059062 20626108 58 18261105215136626976 20764821 26 18124580140669703651 20775530 9 18120662327157148979 21304303 282 16888366374225731484 21703447 108 17846211215920309321 23559900 14 18337379492512866923 238 59 18263942075189527971 3004659 81 18260827081802818891 376196 1 15794566609944033253 392239 28 18058436626593452586 404807 78 17318748133266105139 444735 86 17483945348945480031 460360 51 18410015391207959433 46194498 28 17967247598808981597 463206 1 18411983559522977595 474144 1 18408326587706138191 5309563 4 18272359841922798617 57527293 21 17321268910197106682 6669772 16 17983567787418804600 > 631.35 10.86 5.41 1.98 17.05 0.31 0.18 -8.85 1.42 -3.14 -0.74 -2.51 1.51 -2.19 > 1384.469 > 343.2 > 2 5 10 $$$$