28861001 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 16 8 8 8 8 7 7 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 -1 6 1 1 1 2 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 16 16 16 18 19 20 20 21 21 22 12 15 17 17 18 19 22 8 9 13 23 15 18 35 10 24 25 12 26 27 11 28 29 12 14 16 30 31 15 17 32 33 34 19 20 21 36 22 37 38 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 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 36 37 38 -0.5054 1.1101 -1.0532 2.1823 4.3863 -4.498 1.6757 -4.3938 -3.307 -3.1504 -1.9303 -2.0229 -5.8065 -0.5703 0.3081 -5.8743 -0.1321 2.5349 3.9932 5.0859 6.2233 5.7446 -4.4699 -4.3478 -5.3016 -3.2992 -3.4682 -3.0343 -3.3176 -5.882 -6.5993 -5.6205 -5.2212 -6.8937 2.1285 5.0704 7.262 6.2151 -1.4253 2.8193 3.4657 -2.2592 0.4979 -0.5168 0.0427 0.8487 -1.4132 1.5798 0.7147 -0.6606 -1.1927 1.1423 0.0803 -2.5001 2.6059 -1.0852 -0.8017 -1.6373 -0.7972 0.4919 -0.3486 0.6776 1.4094 -2.2296 -1.8016 2.4712 1.9037 -1.3426 -0.5154 -2.3732 -3.2643 -2.8982 0.9527 -2.7171 -1.0939 1.4629 0.1359 -0.1183 -0.1383 0.0927 -0.053 -0.1597 0.0344 0.5047 0.1786 -0.0176 0.0338 0.1044 0.1355 -0.0036 0.0464 -0.6229 -0.0949 0.0572 0.0076 0.0126 -0.0487 -0.0869 -1.1753 1.5865 0.2592 -0.5498 1.1904 0.6053 -1.0519 1.2175 -0.1981 -1.6804 -0.1908 -0.5732 -0.0096 0.0554 -0.0632 -0.1366 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01B8624900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.3076 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.939 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18410855508095482063 10595046 47 18335703815375425930 10670039 82 18262535693466618812 10906281 52 18265355986944720922 1100329 8 18265897045513625199 11045515 52 18113617850410197572 11265709 11 18411138052202596817 11963148 33 18412256246828698710 12107183 9 17325482208299290938 12166972 35 17749393663532372996 12236239 1 17894914001524830674 12516196 113 18412262856497257067 12553582 1 18339062861325409271 12788726 201 18261106314342072800 13288520 33 18412263943867768423 13533116 47 18128536153024725145 13740256 8 18410012165265201491 13862211 1 18409446994486815986 14347332 77 18265331699575205134 14787075 74 18187367627270984914 15196674 1 18410293575780297570 15927050 60 17621320573386415956 16087824 20 18265894663157508925 167882 2 18046069521182751133 17492 89 18193835938862674098 18222031 100 18339069475806829115 200 152 18272931613507190274 20028762 73 18130504253633539415 21029758 11 18409166627785442249 21049683 271 18189060961209488149 21236236 1 18412263905033597793 21267235 1 18410863169636967963 221490 88 18191029104714454251 2297311 6 18341622473392840966 23352939 185 18343869930641480768 23402539 116 18411696560774842303 23522609 53 18125190261816491984 23557571 272 18342745070343206358 23559900 14 18266169712208088177 23622692 118 18271521009688971207 25147074 1 18340504351772537153 283562 15 18335702685023489480 3004659 81 18113054948323102748 335352 9 18410290308022400645 34797466 226 17060347370194310004 34934 24 18336543794629323683 350125 39 18411703201533006937 4214541 1 18265896861357084440 4463277 17 18410575080737396315 5104073 3 18269832022157749786 5283173 99 18041551425998396493 5486654 2 18335989744164949646 59755656 215 18337116670738190542 9709674 26 18053103926336986326 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 423.16 13.88 2.93 0.63 6.21 1.94 0 -8.36 -0.6 -1.68 -0.25 -0.19 -0.06 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 894.136 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 17 20 10 19 9 13 8 2 18 11 14 16 6 5 22 4 3 21 12 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.5 14 -0.23 15 0.1 17 1.03 18 0.71 19 0.05 2 -0.9 20 -0.15 21 -0.15 22 -0.01 23 0.45 3 -0.9 35 0.37 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.28 6 -0.96 7 -0.49 8 0.5 9 0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 3 2 3 17 anion 5 1 11 12 14 15 rings 5 5 19 20 21 22 rings 6 6 8 9 10 11 12 rings 22 0 0 0 0 0 0 0 1 4