440073 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 19 19 20 20 8 11 7 26 9 29 13 33 18 34 21 35 8 9 22 12 23 10 24 11 13 14 15 16 17 18 25 19 27 20 28 18 30 21 31 21 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 7 2 9 8 22 2 1 8 1 7 12 23 1 1 9 3 10 7 24 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 0.28 0.8781 1.577 2.8243 3.7178 -5.1026 -0.0264 -0.7035 0.7395 1.5364 1.2525 -1.8859 2.5434 1.9952 -2.7038 -2.1446 3.2757 3.005 -3.7854 -3.2262 -4.0466 -0.7348 -1.1005 0.0317 1.7795 1.3387 -2.5412 -1.5335 1.0057 4.0528 -4.4232 -3.4212 2.2199 4.3732 -5.134 0.0758 -2.6995 -2.7597 -0.7463 3.0373 1.4896 -2.1231 -0.9189 -1.6945 -0.4451 0.3605 -0.2714 -0.0407 1.5204 -1.0391 1.086 1.1235 1.9012 -0.4467 1.6785 0.9121 -2.9209 -1.2689 -1.4719 2.1337 -3.4316 -2.1008 1.7057 -3.5262 1.4216 -1.0493 2.7373 -1.5012 3.1482 2.433 -1.7175 -1.6319 1.011 2.3371 -0.385 1.2954 -0.6798 -1.3534 0.5734 0.3143 -0.7951 -0.6421 1.2035 -1.0357 0.1841 -0.8196 0.9679 -0.1545 0.8359 -0.1678 0.6598 -0.4376 -2.3164 1.3813 -1.9075 -1.1874 0.3334 -1.4691 1.1889 1.6677 1.477 -0.3156 2.4193 0.3252 1.0605 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B70900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.2959 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.871 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 16771572782704493967 10382601 240 18260270737303312020 10498660 4 15985098588199136105 10948715 1 18341338902023722790 11578080 2 16444183102007604319 11582403 64 14186712106610998650 11640471 11 18129928048993251759 12202030 40 14202771517558335712 12251169 10 18113613465479955835 12363563 72 12107779727004743713 12390115 104 17319305590125101404 12633257 1 18187077317789101003 12788726 201 17764295541739267182 12892183 10 17749107824568604977 13583140 156 17458889484032981589 13965767 371 18410848858864349716 14178342 30 17822871878228252067 14223421 5 18187365402757461453 14251764 38 18120929504710607565 14341114 328 18114747143609904473 14787075 74 17322676730876134215 14955137 171 18261948545414302266 15534591 1 18129099103025119030 16945 1 18115852058195697390 17921350 177 15971102741074061689 1813 80 16268010471308257638 18186145 218 15267069189130986445 18981168 100 16702301261010903103 19862831 5 11240005563681940861 20361792 2 12324239451614849911 20626108 58 8718553765784737105 20715895 44 17904473005773745833 20723712 36 18341602686383536816 20739085 24 17894346683742929812 20775530 9 12759362304773628209 21503847 285 18411990130543125032 21524375 3 18341326811617068086 21731228 192 18338233868170073670 21756936 100 18121220037614654516 22802520 49 12247385848081167823 23419403 2 16840780146529980182 23557571 272 14834971036942950165 23559900 14 18126299540964224959 238 59 11239129282720950553 2637199 183 18337402629317275580 2748010 2 17472375935278313438 3797600 57 18339370789242618529 38570 142 17679883758444000164 392239 28 17611757003809454849 427121 178 18340222854919576219 463206 1 8358263609911054705 474 4 18343022177306729677 49207404 50 18337124410015270851 5104073 3 18191888751425415393 5161694 15 11959735945491856913 633830 44 18342179994033106604 6442390 28 17702394025249024055 7097593 13 18041829611040577947 7364860 26 18198914621134584103 7808743 9 18128541663420325377 81228 2 17620179271331139606 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 396.95 7.24 2.72 1.58 5.62 0.46 0.17 -5.31 3.37 -1.66 -0.34 -0.55 0.41 -0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 876.285 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 211.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 -0.14 11 0.08 12 -0.14 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.68 20 -0.15 21 0.08 25 0.15 26 0.4 27 0.15 28 0.15 29 0.4 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.45 34 0.45 35 0.45 4 -0.53 5 -0.53 6 -0.53 7 0.28 8 0.42 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 6 1 7 8 9 10 11 rings 6 10 11 13 14 17 18 rings 6 12 15 16 19 20 21 rings 21 3 3 0 0 0 0 0 1 18