69361482 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 16 8 8 7 7 7 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 24 8 11 10 13 7 13 27 10 12 28 16 42 43 8 10 25 9 26 14 15 12 17 18 16 19 29 20 30 22 31 21 32 23 33 24 34 24 35 23 39 36 37 38 40 41 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 7 4 8 10 25 1 1 8 1 7 9 26 1 1 16 6 22 13 31 2 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 -1.4267 0.0655 1.0213 1.1948 -2.0235 3.7134 -0.0587 0.0831 1.2865 -0.6449 -2.7442 -2.9542 1.6338 2.5107 1.1633 2.9889 -3.7358 -4.1759 3.6119 2.2644 -4.9208 2.8057 -5.1472 3.4887 -0.7222 0.2313 1.7765 -2.4136 2.6217 0.2408 3.568 -3.6123 -4.3685 4.5652 2.1714 2.2273 3.7719 2.2635 -5.6783 -6.0784 4.3466 3.906 4.6212 -1.7674 0.0269 2.5898 1.1619 0.0988 3.1475 0.4685 -0.7338 -1.623 0.1565 -0.588 0.0733 2.1768 -1.3632 -2.6967 2.7238 -0.5168 0.7247 -2.1771 -3.5107 0.1852 3.9005 0.7935 -3.2509 1.2038 -0.3314 0.8788 0.1907 -0.5322 -2.9115 1.9375 -1.0346 1.2156 -1.9747 -4.3413 4.7069 4.3099 3.5899 0.2298 1.3213 -3.8834 2.337 3.5274 -0.8669 2.6097 -1.3821 0.4378 1.6943 -1.1644 0.236 -0.7073 -0.4169 1.6101 -0.5907 0.6326 -0.3994 -1.0328 0.4648 0.0311 -1.5835 0.8639 -0.767 0.7308 -1.3627 0.9813 -0.1336 0.1148 -0.2384 -1.719 1.2215 2.6292 -1.7241 0.9957 0.5287 -2.5329 1.8157 -1.2464 1.4243 0.5157 1.2955 1.8813 -2.1397 0.0497 0.3235 -1.7522 -0.8985 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04225F4A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.6419 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 17901678377569277308 10764073 3 14568654884883584457 11045515 52 18046626707437286678 11370993 70 17981881153481882204 11578080 2 17461758157040434849 11582403 64 17608341843147047441 121448 382 17696471054514133953 12160290 23 16894015127738980364 12166972 35 18058720304846246015 12422481 6 18046874239572722560 12553582 1 18194686968740207862 12592029 89 18266744760340648728 12788726 201 17396135738251276554 13004483 165 17834667202030757618 13009979 54 17917150499031291443 13134695 92 18262805038458893239 133893 2 18340223928545414336 13583140 156 18261686912812563067 13590594 115 18048042865566526473 13911987 19 17898319163483235726 14181834 199 18272373057262907039 14251757 17 16154848807845208675 14713325 29 17757839205070553275 14955137 171 17768850526275823355 15163728 17 18044386143042075532 15439362 3 18408882953543318260 15463212 79 17836349824272682361 15664445 248 18128265493245210094 167882 2 18409169948006275588 17818456 19 17629487389164702049 17876694 64 17772481087863701401 17980427 23 17702942517983245821 1813 80 18056481651389578726 18785283 64 18260551164207515958 18915476 22 18334869358473583539 200 152 17899140412321418962 20600515 1 17988074470431818854 2255824 54 18413386518847802191 23175994 123 18118127965972155351 23419403 2 17752238108091655219 23559900 14 18341606001761237779 23566358 2 18056214684759672438 244849 19 17895491279504762049 25147074 1 17917714600362794195 3091708 16 9360392618032113814 394222 165 18271801384384180522 474 4 18338512040459507846 6034566 193 17756158030675914212 7471813 234 18268432326316940478 7495541 125 18187658968431503451 79837 15 17831575749306426858 84936 182 18200876291581074968 9981440 41 17979906430355303787 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 471.08 8.28 4.36 1.61 8.7 2.24 -0.52 0.43 2.07 -8.53 0.02 0.55 0.24 -0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 994.324 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 6 10 3 18 16 9 8 15 11 13 4 7 5 12 2 14 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.33 10 0.57 11 0.1 12 0.12 13 0.57 14 -0.15 15 -0.15 16 0.33 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 23 -0.15 24 -0.15 27 0.37 28 0.37 29 0.15 3 -0.57 30 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.36 43 0.36 5 -0.55 6 -0.99 7 0.36 8 0.37 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 6 11 12 17 18 21 23 rings 6 9 14 15 19 20 24 rings 7 1 5 7 8 10 11 12 rings 24 3 3 0 0 0 0 0 1 6