4006855 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 42 43 8 8 8 8 8 7 7 7 6 6 6 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 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 22 22 22 24 24 24 14 16 20 21 23 24 23 12 13 14 20 21 22 19 21 38 10 11 25 26 12 27 28 13 29 30 31 32 33 34 15 17 35 17 18 36 19 37 20 23 39 40 41 42 43 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 18 16 37 19 8 20 3 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 42 43 1.7809 -3.2086 -1.9912 -4.3238 -6.3061 3.9532 -3.0064 -0.7852 5.5799 5.9561 4.069 5.3969 3.5389 3.1034 3.3335 1.158 2.0695 -0.2403 -1.1001 -2.5722 -1.9436 -4.3922 -5.1231 -4.9463 5.9289 6.0804 7.0463 5.5644 3.5819 3.8164 5.8939 5.63 2.4494 3.9223 4.2843 1.8596 -0.6464 0.1521 -4.4245 -4.9074 -5.2999 -4.1986 -5.7719 -0.7388 -2.2589 2.1633 0.7857 1.1439 0.1215 0.0538 0.2238 2.5011 1.2511 2.5723 -0.0164 1.2984 -0.9539 -2.269 -1.9318 -2.905 -2.0813 -1.0866 -1.2272 0.9638 0.4054 0.8198 1.1651 3.3947 2.4862 1.1759 1.3401 2.716 3.44 -0.2046 -0.8592 1.3872 1.209 -2.7309 -3.9455 -3.0802 0.6048 1.2449 -0.4648 2.1989 1.0932 0.4855 0.0846 0.3867 1.0881 -1.316 -0.2042 -0.0042 0.8052 0.5613 -0.0809 -0.8698 0.1174 -0.2231 0.7702 -0.1359 -0.462 -0.1032 -0.4408 0.0449 0.3463 0.5055 0.8514 1.0409 -0.2145 -2.5479 -0.61 0.8949 -0.9494 -1.8911 -0.8553 0.737 0.7363 -0.8831 0.844 1.7942 -0.6863 -0.647 -0.1004 0.5163 1.7421 1.4593 -2.4908 -3.3422 -2.78 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003D23C700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.4225 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17763187943432221918 10498660 4 18340774827079000864 10763959 59 18113620106053589324 10906281 52 17774174405349756907 12403259 415 18041284245094443495 12403260 363 18126281943776383450 12769317 202 18413102871012778440 12788726 201 17059505023833262425 12838862 33 18341599448342907080 12969540 114 18336816520958223127 13402501 40 18334011700902686980 13878862 14 18189878882149066142 14251764 38 18117830006473385716 14528608 73 18273494589203814132 14767858 380 18131342025563409533 14774955 27 18410855469024090510 14840074 17 17917993863204903725 14848178 96 18412262861272155416 14931854 50 18059305300983179776 15196674 1 18341056319393855802 15840311 113 18124608483834207641 20645477 56 18187086148447784155 21033648 144 18408886217939606815 21033648 29 17458910332299946301 21033650 10 15195023612396313787 212916 134 16153423935422569331 21388113 180 18187355541233657604 21521721 280 18337394843184919019 21859007 373 17314777504398027022 23559900 14 18341050709972167954 245318 6 17536051187663529612 2838139 119 18412542089801797564 335352 9 18341338830117204390 3545911 37 18409736157301810867 4371632 12 17128717291894397433 474 4 18411422808634789034 5104073 3 18261684709193654267 513202 73 10447933893098058823 6327066 14 18339080522990572812 6371009 1 18342729698929989608 9981440 41 18264773332341340018 999808 66 11095889297479779252 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 449.62 14.57 3.02 1.2 1.21 0.72 -0.68 -10.17 -3.82 -2.81 -0.14 1.9 -0.56 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 957.053 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 50 34 25 68 48 24 76 37 88 35 56 29 14 62 85 73 51 87 27 44 57 41 59 32 23 55 10 53 42 70 84 60 18 80 3 43 11 65 89 13 31 61 83 45 39 75 30 40 5 69 81 26 9 33 28 78 47 52 8 64 71 16 67 82 2 72 6 36 77 49 38 58 7 74 17 54 4 79 19 12 20 63 66 21 15 86 22 46 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.28 12 0.37 13 0.37 14 0.22 15 -0.15 16 0.09 17 -0.15 18 -0.11 19 0.12 2 -0.57 20 0.62 21 0.69 22 0.36 23 0.66 24 0.28 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.37 4 -0.43 5 -0.57 6 -0.82 7 -0.42 8 -0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 cation 1 8 donor 5 1 14 15 16 17 rings 5 7 8 19 20 21 rings 6 6 9 10 11 12 13 rings 24 0 0 0 1 0 1 0 1 2