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-2.2244 -4.4643 0.3196 3.0281 4.4272 1.241 0.7564 2.5939 2.1093 6.086 6.511 -6.9573 6.9187 7.8751 8.2763 8.7474 -8.0916 -9.0401 -1.1344 -1.4157 -4.0181 -5.2028 -1.0285 -2.2795 -4.5461 -4.949 -1.2346 0.9156 0.0842 3.2919 2.409 -5.7175 -7.0177 -7.0288 6.5443 8.2511 8.9809 9.8094 -8.1532 -9.0334 -9.8436 -4.8888 -0.4647 -2.0855 0.0079 -0.1363 2.1128 2.0033 1.8308 1.4504 -2.7371 -2.896 -4.1281 -4.2775 -0.6941 1.337 1.2021 1.7747 1.1029 0.756 2.6666 0.5458 2.3311 0.2104 -0.5483 0.6251 1.1053 -1.6013 0.7866 -1.4244 -0.2554 2.0737 2.2147 -2.167 -2.8107 -2.987 -2.4451 -4.6611 -4.0748 -4.2241 -4.9219 3.1093 3.6265 -0.16 3.0426 -0.7518 2.8418 0.4085 0.5187 -2.5012 1.688 -2.2123 -0.1526 2.6842 1.6259 2.93 0.0992 -0.4604 0.1432 -0.007 -0.0393 -0.1573 -0.1927 -0.2205 0.5286 0.2185 -0.4605 0.8245 0.1835 0.0286 -0.1173 -0.1475 -0.1046 0.0019 0.0556 0.4476 -0.6032 0.5007 -0.5499 -0.2923 0.3129 -0.1834 -0.6502 0.595 -0.3619 0.2482 -0.2863 0.6465 0.841 -0.7928 -1.5361 -0.3302 0.7752 1.8792 1.2341 -0.3405 -0.1037 0.8407 -1.0797 0.9353 -0.9573 -0.2989 -1.0277 0.7404 -1.1218 1.0673 -0.6174 0.4573 -1.1841 1.557 0.5087 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00381C0500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.2328 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.142 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18193839464339688596 10369192 42 13767924607258672401 10391435 84 18341041996015715832 10674148 151 18113336401430079168 10940486 97 18187367644345976821 11524674 6 17775563135078853662 117089 54 18192999442167909482 12013929 2 18059575733619909036 12202916 173 18060417989290415757 12498461 61 18411694400506967403 12643181 29 18408881841304582714 12758862 11 18343860022057412256 12758862 56 18408882944942912696 12838862 33 18336531747272756989 1361 4 18410009906978047786 14444916 359 18336550426427924911 14866123 147 18337957908939518003 15064986 266 18187936143575829419 15230672 131 18334850589292784074 15347591 1 18266741479007395981 15361156 5 17968105269439859796 15890870 6 18337669725271227133 15927050 60 18410849950635459927 17492 89 18049723211037343179 17627616 140 18041830723801747890 19315958 150 18412268298299845118 21133410 171 17258719144406439010 21133665 82 18338800017969394431 21781055 127 18193580894993410037 22311459 1 18410855430211798412 23516275 137 17970361312596903658 23559900 14 18341604970832131664 23569917 315 18338519738165002879 249057 25 12967129458395526568 249057 3 18260830397116982869 335352 9 18410854356738792245 3383291 50 18411423912599750211 397830 11 18199740518446382264 4017518 198 18411980231166092023 4073 2 18410572929428221096 4408954 64 15795710081600678139 5104073 3 18058174006038011024 58083652 198 15554443037978895362 58902169 19 17458354044252264806 59521270 166 18114742616603845229 59755656 520 18408034118509506813 6009941 240 18412824698786946430 6371380 46 18341889689052346281 6669772 16 18341615850975822839 6691757 9 18272941514203282473 6698420 124 18343867706544929105 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 611.94 25.98 4.64 0.74 16.15 7.13 -0.02 -6.28 -0.73 -9.2 -0.72 0.17 0.05 1.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1337.142 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 326.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 15 8 12 23 25 9 17 14 19 10 7 18 20 26 21 16 13 2 22 11 6 24 5 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.56 10 0.37 11 0.37 12 0.28 13 0.28 14 0.72 15 0.72 16 0.72 17 0.1 18 0.05 19 0.43 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 0.23 26 0.51 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 -0.15 31 -0.29 32 -0.3 4 -0.62 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.6 7 -0.62 8 -0.87 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 32 hydrophobe 1 6 donor 1 8 donor 4 3 4 5 14 cation 4 4 6 7 15 cation 4 5 7 8 16 cation 5 2 9 19 24 25 rings 6 1 3 10 11 12 13 rings 6 17 18 20 21 22 23 rings 6 24 25 27 28 29 30 rings 6 4 5 7 14 15 16 rings 32 0 0 0 0 0 0 0 1 17