3136342 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 16 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 6 -1 10 1 1 1 1 1 2 2 5 6 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 17 17 19 19 20 21 3 4 9 11 17 20 18 10 10 12 18 26 29 30 20 13 14 15 16 15 22 16 23 24 25 18 19 21 27 21 28 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 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 5.4653 -3.0843 6.0079 5.8179 -0.7744 -6.3609 -4.4208 -0.4469 5.8259 -5.0952 3.725 0.9441 3.1223 2.937 1.7319 1.5465 -2.6909 -1.2359 -3.7017 -4.4419 -4.8708 3.7178 3.385 1.3486 0.9446 -0.9495 -3.6433 -5.8963 6.2798 6.1478 -0.3512 -0.2318 0.8611 -1.6508 2.413 -1.4539 -2.4811 0.1061 -0.3518 -1.4091 -0.2168 -0.0017 1.0412 -1.3674 1.1488 -1.2598 1.0452 1.2741 1.9293 -0.1753 1.1317 1.9498 -2.357 2.1586 -2.1646 -0.7791 3.0081 1.4738 0.4831 -1.2334 0.097 -0.0095 0.6942 0.6515 0.0032 0.0118 0.0044 -0.0234 -1.5732 0.0048 0.0617 0.0052 0.0672 0.0279 0.039 -0.0004 -0.0156 -0.0234 -0.0136 -0.0032 -0.0056 0.0867 0.0164 0.044 -0.0282 -0.0413 -0.0175 -0.0017 -1.9633 -1.9911 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002FDB5600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.7173 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.934 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18271231820940571320 10595046 47 18334014978030980620 10616163 171 18412263930898795351 11287383 113 18343300366802173144 11315181 36 18412826885009962585 11488393 25 17130444380107486830 11524674 6 16988842783181665647 11963148 33 18411132520417842462 12107183 9 17544190480720799633 12166972 35 18040721376592940012 12236239 1 18113337492271981436 12616971 3 17386018251469802813 12730499 353 17704072898490583086 13167823 11 18409164402813125731 13288520 33 18410575102787219733 13740256 8 18411701010698635905 13862211 1 18335700529435261746 13911882 115 17917439708890960526 1420 363 18273216399972147406 14251732 16 18412823625198213800 14429380 30 18123465248985872807 14461889 52 18339917225753740266 15196674 1 18410572877071111280 15352361 1 18410292540893658787 17834072 33 18333453136231745876 17844677 252 18413394236898862256 18222031 100 17676486151238194828 18681886 176 18410291432860902216 18927931 339 18410580600160950335 200 152 18343018874097136057 20028762 73 18342454867798693990 21054139 6 18113897178040189202 21150785 3 18334304188786915940 21267235 1 18410863178611790559 21709351 56 18113896057011312837 220451 1 18261681372130086816 2297311 6 18201728327082355620 23035841 295 18409731742481456595 23081809 10 17822014177390502080 23402539 116 18261388927495795677 23522609 53 18118153331922963780 23559900 14 18339632430361653585 26918003 58 18272084968379737561 3004659 81 18114176462899693397 335352 9 18410009936957923037 34797466 226 17703796946583495236 3545911 37 18411699851210615589 4073 2 18259990374480441019 4214541 1 18410573959951664889 4325135 7 18260832609172281294 465052 167 18273216374919807654 474229 33 18412823581900491502 5104073 3 18271802389459094160 542803 24 17313109622631379140 559249 180 18335698322243980181 67856867 119 18261395602007427388 7062679 117 18408325488510644343 7495541 125 18202559605465663416 9709674 26 18408892815167953435 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 385.86 15.81 2.06 0.72 2.3 0.24 0.13 5.39 0.1 -2.2 -0.09 0.82 0.02 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 819.468 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 215.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 8 3 6 1 7 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 1.45 10 0.96 11 -0.01 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.05 18 0.71 19 -0.15 2 -0.28 20 0.22 21 -0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.37 27 0.15 28 0.15 29 0.42 3 -0.65 30 0.42 4 -0.65 5 -0.57 6 -0.52 7 -0.52 8 -0.55 9 -0.98 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 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 donor 1 9 donor 5 2 17 19 20 21 rings 6 11 12 13 14 15 16 rings 21 0 0 0 0 0 0 0 1 2