4789490 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 16 8 8 7 7 7 7 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 13 14 14 14 15 15 17 17 18 18 19 19 20 21 21 22 22 23 13 20 12 16 9 11 12 6 11 24 16 26 8 10 11 30 31 12 13 15 16 18 19 17 25 20 27 21 28 22 29 32 23 33 23 34 35 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 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 -4.4349 -3.7333 3.3858 -1.4183 0.9267 1.9438 -1.783 -0.5057 -1.1899 -2.823 -0.3387 -2.723 -4.1422 4.235 -5.261 3.1562 -6.3684 5.5481 3.8871 -6.057 6.5603 4.8992 6.2358 1.1373 -5.2992 1.7592 -7.3425 5.8163 2.8611 -0.6772 -0.5708 -6.7039 7.601 4.6475 7.024 2.2963 -2.0371 -2.0166 -1.7897 -1.4583 -0.5627 0.9101 0.368 -3.1643 0.1434 -0.9244 -1.3554 0.7429 0.0843 0.2322 -0.9359 1.1263 -0.3365 1.4178 2.2871 0.6208 2.3752 1.9766 -2.4491 -0.7238 0.2937 0.9303 -1.3883 1.7674 -3.3775 -3.3824 3.1309 0.3107 3.4314 2.7221 0.5774 0.2138 -0.7218 0.1472 0.299 0.3611 0.1425 0.2467 0.1668 0.064 0.2287 0.1333 -0.0851 -0.1113 -0.7102 -0.1843 -0.6444 -0.0894 -0.0676 0.0286 -0.0206 0.001 0.0246 0.3157 -1.2159 0.8718 -1.0732 -0.1188 -0.1138 1.0213 -0.6126 0.223 -0.0013 0.0294 0.0767 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004914F200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.1434 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 47.289 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113624486703797369 10014705 185 18409450305906406363 10050765 1 18409729530569135227 10411042 1 17761212516163602163 10595046 47 18272084977053717461 10835480 77 18342453803089779792 12107183 9 18262790749831018418 12760667 363 9583515426156721589 12788726 201 17702948024115775313 13167372 99 18409446982076472944 14528608 73 18342736308230341693 14790565 3 18268151951126690393 15183329 4 18342176652707091408 15196674 1 18410013277756566288 15778101 99 18408888446795465979 18608769 82 18338801225741545083 19427546 20 18339077211475887719 20157964 124 18341895160660891558 20281389 69 18113334180678369741 20645477 56 18333732407489307047 20715895 44 18410856555904270856 21033648 144 18187357702134405199 21033648 29 18269265919682599568 21150785 3 17774998003756721221 21236236 1 18410574024571418099 21298829 104 18410859832574661693 21304253 335 18261117373919913100 21859007 373 17460018592322463132 23559900 14 18272362126608646833 2838139 119 18411695482727683413 300161 21 18408601457191549450 3004659 81 18341612552118964626 335352 9 18410858733974747814 3472631 163 18410012143642470878 34797466 226 17846506940833103469 351380 3 10159694690007818781 3545911 37 18410294709562057948 4073 2 18113904905229504930 465052 167 10809341131743742296 5104073 3 18113056025769551354 543368 44 18411698777700952165 59682541 35 18187379718822508481 5969126 39 18196649825420508071 59755656 215 18411987927926269212 6327066 14 18336541626071896053 636775 72 18342171185419978384 7970288 3 9367046853803592689 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 435.55 17.96 2.81 0.69 6.15 0.51 0.03 -12.51 1.93 -0.81 -0.2 -0.27 -0.05 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 935.46 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 16 18 14 17 9 5 10 4 13 12 11 6 15 3 2 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.08 10 0.53 11 0.56 12 0.63 13 -0.05 14 0.09 15 -0.15 16 0.54 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.11 21 -0.15 22 -0.15 23 -0.15 24 0.4 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.36 31 0.36 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.11 5 -0.47 6 -0.41 7 -0.45 8 -0.45 9 -0.73 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 9 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 9 donor 5 1 13 15 17 20 rings 6 14 18 19 21 22 23 rings 6 4 7 8 10 11 12 rings 23 0 0 0 0 0 0 0 1 7