644675 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 16 16 16 8 8 8 8 8 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 2 2 3 3 4 4 7 8 9 9 10 10 11 12 12 13 13 14 15 16 17 18 18 19 19 19 20 20 21 5 6 9 11 11 21 14 22 15 22 16 22 10 16 12 13 18 14 23 17 24 15 17 19 25 20 26 27 28 29 21 30 31 2 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 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 -2.4981 -2.644 3.1161 4.0787 -3.8496 -2.1757 -2.9409 5.5701 -1.3772 0.0178 -2.1765 0.6807 0.71 2.0338 2.7177 -1.7657 2.0731 -1.6354 -0.6639 -1.5923 -2.1094 4.4307 0.159 0.1896 2.6088 -1.2799 -0.0375 -1.1098 -0.0637 -1.2011 -2.1984 -0.2803 1.7395 1.1842 -0.3076 -0.5693 -0.2786 -2.5946 1.0747 -1.2646 -1.0231 1.414 -0.1066 -1.7091 0.1076 -0.574 -2.3194 -1.4863 2.4656 -3.0859 3.6142 3.3588 0.6409 0.4145 -2.4217 -2.0167 2.4425 -3.6026 -3.844 -2.4203 4.5788 4.0454 -0.8636 1.2453 1.3032 -0.7103 -0.4223 -2.2779 1.1728 0.3619 0.0169 -0.1731 -0.3519 0.6471 -1.1817 0.4408 -0.5602 0.9357 -1.3817 -1.0032 1.6249 -0.1614 1.0895 0.2492 1.4428 -1.8172 -2.1617 -2.0249 0.8942 2.2768 2.2496 -0.458 1.9196 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009D64300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.4282 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.546 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18194681454977496497 10165383 225 17469638137897015005 10366900 7 18343012333141259080 10498660 4 18265606598476866669 10670039 82 18339094795420410940 11221954 11 18200594670680659308 12173636 292 18263088725375234415 12788726 201 18338504284096893657 128993 33 17908426857469806889 13140716 1 18192999441734574337 13149001 5 17830144138297111863 13294875 104 17617367386249054146 133893 2 17027111109039639403 13464514 151 18054514608371536294 14123250 116 17915175715659944273 14363568 33 17402060383849156704 14713325 29 18411429431521572338 14787075 74 18410846677780073285 15295992 7 17978250265148949082 17357779 13 18200301247131291837 18981168 100 17608090858417165917 19049666 15 18340213990181469406 20510252 161 18335417959110034723 20600515 1 17969233407003590871 21524375 3 18051974719136085373 22182313 1 17988657276767401710 22182937 141 18271534086952284256 22956985 138 16240408843085925370 2306618 200 17749100110743622277 23402539 116 18338227275706978559 23419403 2 17396115290444821415 23557571 272 18336271257258237278 23558518 356 18339082571156904773 23559900 14 18334011701398468102 23845131 108 17975427811065303153 25 1 17911807868646588684 350125 39 17901671466945447715 3524813 1 18059847411396266840 469060 322 17967823725954610353 57003041 12 18267310820267324985 6442390 28 18048901614496751849 81228 2 18335717047800432387 9981440 41 18270949172926449362 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 429.97 7.19 3.78 1.57 8.8 0.95 -0.14 3.12 0.23 -3.55 1.35 -0.55 -0.5 0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 893.713 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 26 33 55 54 24 34 56 14 53 29 57 36 7 52 60 25 15 42 50 44 46 23 11 2 31 39 58 6 35 12 59 51 40 61 32 18 43 21 28 47 8 48 19 5 37 9 30 49 45 41 10 16 38 17 13 4 3 27 20 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 1.5 10 0.2 11 -0.02 12 -0.15 13 -0.15 14 0.1 15 0.08 16 0.75 17 -0.15 18 -0.15 19 0.06 2 -0.08 20 -0.15 21 -0.11 22 0.86 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.24 30 0.15 31 0.15 4 -0.23 5 -0.65 6 -0.65 7 -0.57 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 2 11 18 20 21 rings 5 3 4 14 15 22 rings 6 10 12 13 14 15 17 rings 22 0 0 0 0 0 0 0 1 1