5315263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 11 11 12 14 15 15 16 16 17 19 19 20 20 21 22 22 24 24 24 25 25 25 26 26 26 27 27 27 10 11 12 24 17 25 18 26 14 32 13 23 27 21 42 10 13 14 16 12 15 13 17 19 20 18 28 18 21 29 22 30 23 23 31 33 34 35 36 37 38 39 40 41 43 44 45 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 0.0041 1.2831 -5.4819 -4.3448 -3.903 -1.4771 6.294 4.983 -1.92 -1.3509 0.8426 0.422 -1.0353 -3.3088 2.2708 -2.1686 -4.1245 -3.5557 2.9643 2.9299 4.3159 4.2816 4.9746 1.0565 -6.1358 -4.7081 6.8921 -1.7267 2.4583 2.4018 4.7276 -3.2378 0.3366 0.7442 2.0029 -5.7834 -5.9687 -7.2093 -3.8168 -5.3424 -5.2722 5.9053 6.8876 6.4376 7.9415 -0.7821 2.6375 -0.164 -2.6519 2.0354 2.9669 -1.0531 -1.0703 0.6764 -0.5788 0.3074 1.5706 1.839 0.824 -0.0488 -1.6967 -0.2956 -1.5535 -0.3964 -0.039 -0.7341 -0.3764 -0.7241 3.6008 0.0966 -3.3719 -1.0179 -2.6771 -0.4071 0.2298 -0.347 2.7321 4.3551 3.16 4.1219 1.0384 -0.7247 0.1799 -3.7643 -4.2123 -2.7315 -1.2732 -0.006 -1.7512 -1.3062 -0.1205 0.3867 0.0297 -0.372 0.3611 0.4752 -0.2407 2.2093 0.1289 -0.0741 0.0543 0.2491 0.3009 0.1655 -0.0195 -0.2424 -0.0029 -0.2064 1.14 -1.2491 1.0702 -1.3189 -0.1593 -0.6244 -1.2098 0.8042 -1.535 -0.4022 2.103 -2.1609 -2.3071 0.4661 -0.294 -1.5791 -0.8024 -1.6421 -1.9138 -1.0197 1.304 0.5093 1.4896 1.9749 -1.9544 -2.2098 -1.413 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00511ABF00000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.4281 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.862 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17703774930966238722 10050765 1 18193556890721073557 10369192 42 17343477172604576608 10411042 1 18268433602239056599 10622 236 16767307902135412911 11315181 36 18334582347473854286 11796584 16 18259704505747340022 11963148 33 17401480949816897863 12166972 35 17894918451195248668 12236239 1 17967538922409413110 12553582 1 18409443678613522210 12633257 1 18341343253400574129 12788726 201 18188772734506920712 13009979 54 18201169839948160425 13140716 1 18341613754593795769 13288520 33 18341898480564940847 13540713 4 18121489409758023161 13540713 5 18197797681078523625 13690498 29 18187086213036123063 13782708 43 17346601829514622870 13862211 1 18413101749920935911 14294032 229 18047476617152471333 15183329 4 18186516584154848751 15196674 1 18339641278072774193 16087824 20 18266743472938195437 17138139 8 17895188973874116042 17492 89 18123189271508739335 1813 80 18334008411041880956 18222031 100 18412260632157878376 18681886 176 18410015468606690302 18927931 339 18272371975369394735 200 152 17240767246644753864 21033648 29 17131538466805834938 21267235 1 18411987974949414987 221490 88 18265338498301959425 2297311 6 18271814492908886174 23366157 5 18043812211010531460 23402539 116 18341049627565835356 23557571 272 18058735697977269324 23559900 14 18340481283228695449 23569914 152 13051221121195382379 23576562 1 18113900507230616621 3004659 81 18261111889568396638 312423 11 18265625457946697249 335352 9 18411417307266823725 3383291 50 18343298206840675459 3411729 13 18126836321729852576 4340502 62 13830132814916607725 5104073 3 18270122460847147787 59755656 215 18341333288707916694 7970288 3 18411420656682918710 8863177 126 17898021372036342723 9709674 26 18120654897158775283 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 508.69 14.35 3.05 1.19 7.23 1.46 0.1 -9.34 -2.83 -2.93 0.32 1.63 -0.33 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1114.504 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 7 8 4 3 5 1 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.16 10 0.08 11 0.05 12 0.09 13 0.47 14 0.08 15 0.03 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.28 25 0.28 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.45 4 -0.36 42 0.45 5 -0.53 6 -0.57 7 -0.36 8 -0.53 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 6 1 9 10 11 12 13 rings 6 15 19 20 21 22 23 rings 6 9 10 14 16 17 18 rings 27 0 0 0 0 0 0 0 1 14