3233077 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 44 45 7 7 7 7 7 6 6 6 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 15 15 15 16 16 16 17 17 17 18 19 19 20 21 21 22 23 23 24 8 16 17 12 15 30 12 20 18 20 22 24 7 8 10 9 11 25 26 12 18 13 27 14 28 14 29 33 19 31 32 34 35 36 37 38 39 40 21 22 41 23 42 43 24 44 45 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 -0.7734 0.4919 -0.8495 -3.242 4.6732 -1.9069 -1.8274 -2.0655 -1.8938 -1.8422 -1.6811 -0.7878 -1.6957 -1.6152 1.6906 -0.0053 -0.9625 -3.1068 2.9108 -2.0897 3.3805 3.5725 4.5106 5.1146 -2.6658 -2.6653 -1.9194 -1.6162 -1.6479 0.5102 1.6527 1.7973 -1.5018 0.3693 -0.5645 0.9001 0.0044 -1.5123 -1.5098 -4.0407 -2.1686 2.8825 3.24 4.9051 5.9984 1.0361 -1.0208 -2.9373 -2.8222 -0.0167 1.5322 0.5384 1.1885 -0.8661 2.875 0.8923 -1.6296 3.2288 2.2375 -1.7336 2.2778 0.6452 -1.5182 -0.8627 -3.462 -0.1405 -0.7777 0.6542 0.6814 0.2789 1.9707 3.6625 0.1332 4.2762 -0.0118 -2.1348 -2.6014 2.5131 2.465 3.1492 2.1989 0.4788 1.4018 -0.302 -1.0095 -4.5106 -0.1804 -1.3249 1.2348 1.2858 -2.2493 0.2194 -0.1374 0.1266 1.4555 -0.1243 0.8437 -1.5815 0.4925 0.2292 2.185 0.1895 1.5705 2.5483 -0.0798 -2.1655 -3.6457 0.4455 0.0597 -0.1494 -1.0199 1.2636 -0.8614 0.3852 -1.6982 -2.0705 -0.5152 2.9612 1.8539 0.1117 -1.1012 0.5842 3.5928 -1.1546 -2.525 -2.7807 -4.1335 -4.2173 -3.7096 0.666 -0.4089 -1.9842 2.1397 -1.6873 0.5609 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0031553500000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.4564 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.733 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17619386141189888982 107951 10 17629780984190858353 11045515 52 17241881184735822959 11552529 35 18412825807031200062 11578080 2 18046045301883352573 11582403 64 15650960165233832839 11640471 11 17125053375437036729 11725454 13 16374939055636491309 12173636 292 18199470965269873065 12403814 3 18113054939390458811 12422481 6 17751380399635025129 13965767 371 17900555475269564400 13994607 96 18060413625472117708 14081887 123 18342737442375982090 14142880 1 18261955150520297013 14787075 74 18058157342229501153 17492 54 17315044754817541639 17876694 64 18189074121094160551 19930381 70 17617098006111771785 20510252 161 18343023289276277706 20600515 1 18190746538067360374 22907989 373 18412818088394291468 22956985 138 16460500280525769666 2306618 200 18261098669437565122 23419403 2 17836051809740418303 23557571 272 18129116639445498030 238 59 17104786052001074765 445580 44 17749658684384143408 469060 322 17749112231035966282 497634 4 18408889564156902220 81228 2 18261969499711101754 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 469 7.18 3.72 2.55 13.2 1.1 1.84 0.07 -1.94 -4.32 -0.68 -1.05 -2.05 -0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1010.242 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 36 14 37 43 56 10 55 40 53 51 1 29 59 48 19 6 49 21 54 3 15 42 16 57 23 47 34 35 9 30 58 46 5 20 7 50 39 52 11 31 28 33 13 32 25 12 27 2 41 18 45 26 24 44 38 17 8 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.81 10 -0.15 11 -0.15 12 0.41 13 -0.15 14 -0.15 15 0.51 16 0.27 17 0.27 18 0.16 19 -0.14 2 -0.87 20 0.47 21 -0.15 22 0.16 23 -0.15 24 0.16 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.4 33 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.62 6 -0.14 8 0.41 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 cation 1 2 donor 1 5 acceptor 3 2 3 12 cation 3 3 4 20 cation 6 3 4 9 12 18 20 rings 6 5 19 21 22 23 24 rings 6 6 7 10 11 13 14 rings 24 0 0 0 0 0 0 0 1 3