54557080 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 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 4 4 4 5 6 7 9 9 9 10 10 11 11 12 13 13 14 14 15 15 17 12 16 17 5 6 7 8 11 24 25 10 12 13 11 17 18 19 14 15 20 16 21 16 22 23 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 10 9 11 17 3 23 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 1.5221 4.7409 -1.5546 -3.1172 -1.8156 -2.9126 -4.3008 -3.3623 0.9695 -0.2622 -1.5193 1.8401 1.2658 3.0066 2.4323 3.3028 -0.2355 -2.3823 -1.3492 0.6006 3.6874 2.6501 0.6657 -3.5586 -5.2274 -1.5711 1.951 -3.6376 1.3664 0.5208 1.5741 0.2676 2.6221 -0.524 -1.3033 -0.6833 -0.5748 0.2913 0.1899 1.0563 1.0054 -2.5507 -1.3502 -0.4532 0.3441 0.152 1.6873 -2.9952 2.1224 0.5568 2.2683 -0.209 -0.9114 0.0927 -0.3561 1.6833 0.0103 -0.692 -0.1978 -0.2458 0.3437 0.891 -1.2902 0.8874 -1.2937 -0.2048 -0.7761 0.2849 1.4011 -2.1491 1.7353 -2.1515 -1.1829 2.1773 0.1508 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0340799800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.8656 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.407 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18272374118437113169 11640471 11 18261388974840591164 12500047 106 18272369815195620726 12633257 1 15140685782116662380 12788726 201 18194388120842493475 13538477 17 18264756826175053902 13965767 371 18118411643887559825 14123255 52 18410011035388349836 15209294 21 18188765180245190840 15534591 1 18263082266008405562 15775835 57 18334576862647935216 15906896 17 18262242243161756939 16945 1 17976257169017941038 1741750 31 18271811250076695866 18186145 218 18058461914812206197 20645477 56 18199759192352027636 20671657 1 18338804390309593678 21524375 3 18335428975442621125 21713013 43 13398335863973425225 2255824 54 17840594691202462063 23402539 116 18128251388303266247 23526113 38 16988577817826956094 23557571 272 17914340327409035654 23598291 2 18188470446388056466 23598294 1 18197487631061939443 266924 1 18117539924587935466 298252 57 18412270562032654498 633830 44 17702396056646995125 6442390 28 17914927338133597011 7364860 26 17910113508459536479 7808743 9 18340206409585381928 7832392 63 18336545010347622732 81228 2 18053954127808376519 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 335.83 7.03 3.15 1.51 1.25 1.67 -0.7 -6.13 -0.04 -3.01 0.69 0.43 0.45 -1.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 651.175 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 206.8 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 29 41 23 30 22 24 40 51 43 21 48 35 20 36 31 32 38 8 39 25 18 47 19 42 52 45 33 6 13 34 10 7 11 54 27 50 17 14 16 5 26 37 9 15 49 44 55 46 53 28 12 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.18 10 -0.17 11 0.42 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 0.18 17 -0.01 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.15 24 0.5 25 0.5 3 -0.14 4 1.51 5 -0.55 6 -0.77 7 -0.77 8 -0.7 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 4 6 7 8 anion 6 9 12 13 14 15 16 rings 17 0 0 0 1 0 1 0 1 1