127894 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 39 40 41 8 8 7 7 7 7 7 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 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 40 19 15 16 37 6 20 7 20 7 41 9 10 14 21 12 15 22 11 23 24 13 17 25 13 26 27 28 29 16 30 31 32 33 19 34 18 35 36 20 38 39 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 14 10 21 2 1 9 8 12 15 22 1 1 11 10 17 13 25 2 1 16 3 14 19 34 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 39 40 41 4.6943 5.863 3.7387 -4.8804 -5.1813 -5.948 -6.1652 1.7637 1.9844 0.5051 -0.7418 0.7147 -0.5301 3.0178 2.5086 3.5077 -1.9699 -3.2399 4.8187 -4.46 1.6141 2.7595 0.6389 0.3502 -0.9104 0.5418 0.8613 -0.4529 -1.3742 3.8134 2.8151 2.7287 1.7584 2.8039 -1.8397 -2.0771 4.4501 -3.3749 -3.1868 5.5447 -6.5564 2.5846 0.952 -0.5908 0.1227 0.8382 0.9167 1.364 -0.4767 -1.741 0.3017 -0.5924 -2.6016 -1.8169 0.4113 -1.3867 0.6602 0.1978 -0.6449 1.3816 0.1204 -0.7918 -2.3476 0.7439 1.1389 -0.9411 -3.0412 -3.4419 -1.5117 -2.5098 -0.0766 1.3613 -2.3086 -0.8488 1.2811 0.5493 1.0962 -1.1362 -0.99 -1.5378 3.0729 1.1643 0.3119 -0.7672 -1.0425 -1.2856 0.8416 -1.1224 0.1222 1.15 0.2938 0.7267 0.7216 0.2314 -0.1752 1.1087 -1.1104 -0.3193 0.2723 0.3802 -0.3001 -0.0375 2.1921 0.7848 -0.2676 1.4191 1.7499 1.2225 -0.4577 -1.2256 -0.1076 1.6895 1.6188 -1.6613 -1.7008 -0.8863 -0.7597 0.894 -0.554 1.4125 -0.2506 0.3364 -1.8955 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001F39600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 25.0277 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.781 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18410859883949868530 11796584 16 13326855522118867493 11961588 58 17988074612449978238 12403259 118 17532376554803303384 12596602 18 12757149082350472181 12633257 1 15068626032062615494 12670543 26 17989495104010594742 12730499 353 18409739447378985915 12769317 202 18412538829768834104 12969540 114 18336255821129652703 13685833 64 10519987067018306204 13911852 28 9006519185583566632 13955234 65 18115025173806994979 14123256 34 9943532941860275136 1420 369 9439412332218069896 14251732 14 16343417410335650663 14251757 5 17344896641493588663 14252887 29 9439399103930080838 14341114 176 12324236179192609764 14366163 111 18412547595654342048 14528608 73 18272365378325585701 14774955 27 18335416880930799109 15183329 4 15769498643206339649 15188451 53 12685102514305885233 15885798 251 9367348141121197667 1601671 61 18259984889823092804 17834072 32 18336547243488172784 17870717 6 14979954775276092053 1813 80 11815905556729125554 18222031 100 13758351163799986155 18335252 114 18409441471459495604 193927 3 11671787099723948183 19784866 34 18335137592224772243 20388580 30 12463573997814757794 20612939 158 18342178808601143875 20645477 70 18129945576903135991 20715895 44 18340769347065293208 21150785 3 18272927250669445053 21452121 103 17894908503850673298 21521239 73 17275114907965625470 21637258 2 12967139276711759820 22289505 5 18273496762805847936 23402655 69 18202563986084372119 23559900 14 18412831257329224994 25122255 55 11599717420213065445 25147074 1 17702113464714940098 270888 7 18262237854169306620 2838139 119 18334569170488167380 2916195 48 17822009805298411185 293599 30 18335985345490288338 3472631 163 18262238944974624140 4340502 62 16732986414090866467 4990 188 17131833157571001023 5104073 3 17967537844230522771 543368 44 18343021103944915297 633830 44 18342458097872089047 636775 8 10810434021150133792 7970288 3 10159711178577692060 960060 61 17275103916352939093 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 374.95 13.68 2.06 1.1 13.54 0.43 -0.08 -10.07 -3.56 -1.86 -0.01 -0.02 0.02 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 783.097 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 210.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 6 3 10 4 11 5 2 12 7 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.65 15 0.27 16 0.33 18 0.18 19 0.66 2 -0.57 20 0.34 3 -0.9 37 0.36 4 -0.71 40 0.5 41 0.27 5 -0.23 6 0.57 7 -0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.6 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 3 1 2 19 anion 3 4 5 20 cation 5 4 5 6 7 20 rings 6 3 8 9 14 15 16 rings 6 8 9 10 11 12 13 rings 20 4 4 0 0 0 0 0 1 2