637599 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 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 23 11 12 10 12 20 9 21 22 12 24 25 8 9 13 14 10 15 16 11 17 18 19 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 5 11 7 17 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 -1.7262 -2.9275 3.0302 2.1792 -3.0396 3.6222 -0.8013 -0.045 -2.2591 1.378 -2.3575 2.9466 -0.2671 -0.7872 -0.5747 -0.0112 -2.7247 1.8598 1.3649 2.1824 -2.9961 -4.022 -1.7887 3.5399 4.2222 1.9127 1.1525 0.5685 -0.6696 -1.3778 1.0859 -0.8686 -1.081 -0.4131 -1.5878 0.9362 0.3421 -0.13 -1.8064 -1.8098 -0.1392 -0.3123 -1.761 -2.5387 -0.7614 -2.2914 -1.1055 2.7837 0.8845 1.8591 -0.6631 1.1026 1.3003 -0.4765 0.126 -0.8566 -0.8136 0.5075 -0.6477 0.2857 0.0411 0.0944 -1.424 -1.3845 1.1313 1.068 -1.6353 1.2542 -0.2574 -1.4878 -0.324 0.122 -0.2162 -1.8474 -0.5898 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009BA9F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 6.521 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.706 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10149128 111 18260552259735445388 10857977 72 16081949048113959311 11715629 250 18060409248910589810 12162725 195 18334007307155949994 12932764 1 18115875092010399079 13764800 53 18188503452747060994 14390081 3 18343013385134141346 14577589 140 10735891581301257223 15775835 57 18341056232956627872 177051 138 12179851593002458802 18186145 218 18339927017625222158 18342897 137 11242243035278849099 19107657 9 18409174320140590564 20653085 51 18200324224984948218 20711983 171 17846781771658722855 20828058 19 11530778015106782315 21028194 46 18412822486778692066 22485316 2 9943536197851316654 230 275 18334568010952238814 23557571 272 18129107877849435999 305870 269 18188478065512125690 3248919 1 18336815429488143830 8050 44 18200856448879542784 9882013 296 16443644487417742536 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 214.4 6.06 1.72 1.01 2.58 0.16 0.11 1.95 0.31 -0.57 -0.03 0.14 0.17 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 405.904 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 131.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 100 43 84 41 95 4 78 63 79 10 61 73 68 74 11 89 67 91 16 85 87 53 59 90 26 28 75 46 94 5 96 92 62 88 13 38 93 30 45 23 58 71 97 51 86 70 48 69 33 66 49 3 40 98 65 29 101 22 27 9 99 57 83 12 15 36 25 82 80 32 42 6 37 19 64 56 18 52 76 8 31 2 34 17 44 14 7 39 35 81 54 55 47 77 72 24 50 60 21 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.65 10 0.3 11 0.66 12 0.69 2 -0.57 20 0.37 21 0.36 22 0.36 23 0.5 24 0.37 25 0.37 3 -0.57 4 -0.73 5 -0.99 6 -0.8 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 3 1 2 11 anion 12 1 1 0 0 0 0 0 1 3