29971343 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 8 8 8 8 7 7 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 20 11 14 12 27 13 28 15 29 11 16 17 17 18 16 20 17 30 31 19 20 19 33 34 12 21 13 22 14 23 15 24 25 26 18 19 32 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 11 1 5 12 21 1 1 12 2 13 11 22 2 1 13 3 14 12 23 2 1 14 1 13 15 24 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 -1.6274 -1.4162 -4.1268 -2.6971 0.4105 2.5438 0.6406 0.8702 2.971 4.7438 -1.0825 -1.8885 -3.2632 -2.9595 -3.0114 1.1173 1.3107 2.4375 3.3815 1.6457 -1.2548 -1.8693 -3.7137 -3.6356 -2.2775 -4.0091 -0.5794 -4.9688 -2.7372 1.5187 -0.1061 1.3525 5.0529 5.4104 0.1238 -0.376 -0.4915 2.696 -0.9678 -1.5898 1.4218 -3.2585 2.0394 0.4322 -1.054 -1.2458 -0.8102 0.3526 1.7431 0.1735 -1.9996 -0.2336 0.755 2.2893 -1.8721 -2.2696 -1.6289 0.3253 1.8562 1.9669 -0.7422 -0.1936 3.5737 -4.0387 -3.5048 3.3277 -0.5254 1.1684 -1.1967 1.7425 1.3197 -1.0744 -0.365 -0.1867 0.005 -0.6341 0.3847 0.377 -0.5644 0.7182 0.2515 -0.6914 -0.074 -0.1135 -0.3994 -0.0065 0.2528 0.2546 -1.2722 1.1031 -0.3243 -1.5541 0.7287 0.3152 2.0755 0.9354 -0.6576 -0.6703 -0.7536 0.3662 0.279 0.5655 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01C9538F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.7385 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.272 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18187653560439638035 10608611 8 18336825303844421021 10967382 1 18412822491020652076 10980938 120 18413389834646710246 11471102 22 18335709372398449338 11640471 11 17274559645344176907 12077114 3 18334003995483054645 12236239 1 17275108344596278347 12403259 226 18196929092007652464 12633257 1 18260557765624991611 13140716 1 18122909999237834818 13294875 104 17174592988834407993 13464514 151 18264765450548278212 13583140 156 17170363416853005152 14026960 21 18264491852583695445 14223421 5 18409174311513654723 14648413 74 18338231536213880527 14790565 3 18410860992954153956 15219456 202 18408604729882834495 15309172 13 18340769350642445814 15653759 3 17894910766971241353 15775835 57 17987804140873492273 16945 1 18411696603867121935 18186145 218 18059862791742452470 18219364 16 18411698807037339733 19049666 15 18189619341417426147 200 152 18059284466017179759 21524375 3 18129660949288346934 22802520 49 18263646178002839565 23402539 116 18187356692817271887 23493267 7 18040714758211295312 23557571 272 17968099767723689331 23559900 14 18049716322648902346 25 1 18338229367123546788 2748010 2 18340206289325693766 350125 39 17981327012537903506 6049 1 18263939764766161207 7364860 26 18342177704884252182 77492 1 17275103933559435407 9709674 26 18410009893074553839 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 358.23 6.7 2.71 1.01 0.8 0.08 -0.19 -2.02 -1.13 0.46 0.56 -0.8 0.03 1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 780.306 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 191.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 8 6 4 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.56 10 -0.9 11 0.54 12 0.28 13 0.28 14 0.28 15 0.28 16 0.11 17 0.27 18 0.23 19 0.41 2 -0.68 20 0.47 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 31 0.4 32 0.15 33 0.4 34 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.57 8 -0.88 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 donor 3 7 9 20 cation 4 5 6 8 17 cation 5 1 11 12 13 14 rings 5 5 6 16 17 18 rings 6 7 9 16 18 19 20 rings 20 4 4 0 0 0 0 0 1 6