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-0.9063 1.9462 0.2334 1.368 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000560700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 127.4988 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.731 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18267581497611675830 10319926 262 18267581296039032250 10369192 42 17059773446768161680 10616163 171 18411423886413143356 10670039 82 18339375114797068396 10721379 63 14389655917033308550 1100329 8 17547013386577981990 12035758 1 18337125467105058345 12422481 6 18125185778640326937 12553582 1 18339655528595207079 12596602 18 17676761033650752144 12633257 1 17975134245138111284 12788726 201 18262252087120609131 12892183 10 18335693893811542378 12978246 48 18411979157234233616 13004483 165 18408885118834296931 13140716 1 18411979204141179292 13583140 156 17968641753493482558 14081887 123 18339368465760392983 14178342 30 18335985251217493702 14341114 328 18334299794386791514 14787075 74 17969508293094215635 14840074 17 18058454364723910823 14849402 71 18117276064147753380 14950920 106 18040986346047203634 150020 26 17986384487064172418 15475509 35 17172395396420755787 19309040 13 14403205009595209570 19315092 285 16661743596860749762 19319366 153 17539417935027399076 23366157 5 17756720989640801845 23559900 14 18125459522122146767 24771293 8 18202289079098776225 3117164 225 17904188236150697370 3187 122 18408879638018190257 3729539 64 8646507222971851609 38570 142 17824280391779344772 3886686 26 17540523626601703362 392239 28 18261398883288315939 469060 322 18339655519525049459 474144 1 17898305036792090692 508706 21 18196653995215703788 5104073 3 18268995284654984290 5309563 4 18266746972591963729 6004065 56 18267021842574299899 6823239 73 18128838360330235238 7097593 13 17754452357196636370 9709674 26 18125444111747372175 9777508 108 17979366261383420381 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 533.95 10.96 4.56 1.3 8.42 3.45 0.06 -3.59 5.93 -3.6 -0.4 0.74 -0.51 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1163.38 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 2 43 42 22 9 33 52 56 57 31 19 16 29 39 40 4 27 28 53 44 26 35 23 25 13 20 47 5 17 48 34 37 45 11 36 55 3 50 10 38 6 14 51 8 21 24 12 49 30 15 58 18 32 46 54 41 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 0.17 11 0.1 13 0.31 14 0.37 15 -0.15 16 0.14 17 -0.15 18 -0.14 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 26 0.28 27 0.28 3 -0.87 36 0.4 39 0.15 4 -0.62 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.14 6 0.14 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 6 12 13 15 17 19 20 rings 6 18 21 22 23 24 25 rings 6 4 5 10 11 12 13 rings 6 5 6 7 8 9 10 rings 27 0 0 0 0 0 0 0 1 4