72201043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 2 3 3 4 4 5 6 7 8 9 9 10 10 11 12 2 7 8 5 7 6 8 11 12 9 10 11 13 12 14 15 16 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.6508 0.6271 -2.1144 2.1401 -3.2946 3.3087 -1.825 1.8283 -2.6601 2.6468 -3.4675 3.4613 -2.7003 2.6701 -4.2097 4.1937 1.7639 1.8074 -0.8762 -0.8378 -1.4688 -1.4533 0.5612 0.571 0.5774 0.5597 -0.5958 -0.6088 1.3669 1.3277 -0.8376 -0.8682 -0.8209 0.8025 -1.24 1.2666 -0.2307 0.2576 -0.3545 0.3437 0.7416 -0.7649 0.7588 -0.7598 1.481 -1.5271 1.5072 -1.512 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 044DB35300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 -0.9179 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10618630 7 18408602556581818996 12932764 1 18410288112128541196 13296908 3 18410848867358961996 14123260 362 9943515358211125666 15239191 94 18410857663457213491 15276787 5 15698005110674239617 15375462 189 18412549829232547240 18186145 218 13118283633638550384 18522851 12 18410303509586167435 192875 21 9006777523354792531 19422 9 18410584984568198309 19766037 51 18186806897884097441 20281407 28 18409165506509087365 20291156 8 18410577283686334466 20361792 2 18335975441380359773 20442098 301 17845649373366199615 20645477 70 18266729363347031943 20711983 138 17632011944727965689 20711985 344 17604972750847137253 21028194 46 9079113371112323596 21713013 43 17240204339324825803 21731516 1 18410566292870519629 22169311 14 15913329091302060595 22445834 79 18057885942818565101 22485316 2 18410573989446704269 230 275 9078844016691525808 23402539 116 17167861929363467412 23557571 272 15864611964490260893 305870 269 9655306925063530060 449060 23 18411141337472789653 94968 8 18261393407188870451 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 252.39 6.59 1.81 1.28 0.03 0.41 0.01 -3.28 0.04 -0.02 0 0.02 -0.05 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 476.91 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 159 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 73 63 72 64 16 30 74 52 40 15 65 53 39 10 51 9 57 54 62 67 29 66 61 44 6 5 56 46 68 47 55 43 45 69 48 17 58 59 34 18 50 26 70 33 60 49 71 25 3 22 27 21 4 37 2 38 42 28 41 36 13 14 23 35 24 31 12 11 32 20 19 7 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 16 1 -0.06 10 -0.15 11 0.14 12 0.14 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.06 3 0.18 4 0.18 5 -0.51 6 -0.51 7 0.1 8 0.1 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 4 1 5 acceptor 1 6 acceptor 5 3 5 7 9 11 rings 5 4 6 8 10 12 rings 12 0 0 0 0 0 0 0 1 1