5477219 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 46 47 48 49 50 51 52 53 54 55 16 8 8 8 8 7 7 6 6 6 6 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 1 7 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 22 23 23 24 25 25 26 26 26 27 27 28 12 14 29 54 30 55 29 30 8 9 10 11 12 13 15 31 32 16 33 34 17 18 14 23 20 26 35 36 25 29 37 38 30 39 40 21 41 22 42 21 22 24 24 43 44 45 27 46 47 28 48 49 50 51 28 52 53 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 20 12 43 24 47 19 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 -4.4303 6.6524 5.2036 6.8427 5.7039 4.1842 -4.6792 5.0873 4.7301 2.7927 -5.9679 -3.7504 -4.3676 -6.0319 5.3889 4.6476 1.9327 2.2769 0.0407 -2.3662 0.5567 0.9009 -7.1327 -1.4138 -7.2601 -4.3594 -8.3601 -8.4214 6.3605 5.2394 4.7323 6.0344 4.2764 5.7882 -3.402 -5.0845 4.4761 5.8306 3.6106 5.198 2.2695 2.8899 -2.0571 -0.0718 0.5157 -7.1231 -1.6976 -7.3163 -5.338 -4.1162 -3.6229 -9.2776 -9.3872 7.2845 5.5888 1.6764 4.0244 -4.654 3.1124 -3.833 -0.0208 -0.6444 0.9578 -1.2331 0.2101 -0.1662 0.1949 -1.9718 1.1301 2.059 -2.3821 -0.7316 1.3798 0.6663 -0.0502 -0.5034 1.6079 -0.8563 0.9075 1.7886 -2.9863 -0.2033 1.0979 3.0942 -3.6706 1.3558 0.4668 -1.4859 -1.0726 -1.9763 -2.2731 2.5858 1.6161 -2.589 -2.1137 -1.658 2.1515 -1.0837 -1.2538 2.5248 -1.8719 1.945 2.801 -3.0403 -3.9812 -2.7287 -0.7178 1.5851 4.6973 -5.4918 -0.6597 -0.8423 0.8461 1.2283 -1.2108 0.0172 0.2583 0.5893 -0.5597 0.0095 0.1818 -0.1445 0.7456 -0.3139 -0.4207 0.4388 -0.5555 0.5673 -0.0048 -0.1646 -0.5627 0.5601 0.5466 -0.0121 -0.4652 -0.3821 0.3973 -0.1006 0.1044 -0.0911 1.5474 0.8539 -1.5255 -0.8102 1.2644 1.5167 -0.7172 -1.3218 0.7218 1.3488 -1.0072 1.0193 -0.2747 -1.0329 0.9999 0.928 0.1492 -0.852 -0.8695 0.0034 -1.1491 0.6707 -0.2084 -0.5107 0.5114 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053936300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.8623 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.933 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334573585915066121 10050765 1 18266741290503751056 10411042 1 18051131394588584254 10554248 39 18341037536942916245 10673678 19 18192721270385124292 10835480 77 18410290333006688221 11315181 36 18272373097236813921 11524674 6 17775563123022555575 117089 54 17625268503205136062 11719270 70 17917428679589173671 13383665 225 17968112893065242652 13533116 47 18343862204184939730 1361 4 18410855503590362707 13782708 43 18261109608951643295 14347424 109 18412542081196045274 14400156 413 18410001131126038180 14461889 52 18188490297784421120 15183329 4 18271250426332721691 15419008 91 17749657537749585301 15461852 350 17632014269360360061 1577012 14 17846773036154224613 15927050 60 18269271438842896302 19315958 150 18407762551705810601 20505436 4 17988076820638162652 21130935 74 18410014317255047571 23522609 53 17916608491143948249 23559900 14 18412538843418581609 24771293 8 17969219117700430716 25269216 80 14852762183300696419 255183 451 18128826231944341774 3004659 81 18115028502332457915 4073 2 18261114135646628891 4144715 1 18259709990831884297 4340502 62 17748819752991360040 4874694 18 18336256933399783051 5104073 3 17988079985142959864 9831232 110 18192711150940703350 9962374 69 18130497545042049750 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 587.8 25.8 4.43 0.87 18.87 3.08 0 -5.22 0.84 -13.07 -0.09 -0.51 0.03 1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1237.006 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 332.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 31 29 3 26 24 22 17 23 21 8 13 20 6 19 10 27 2 12 16 25 15 9 14 5 11 7 4 30 18 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.08 10 0.1 11 0.33 12 0.33 13 0.51 14 0.04 15 0.06 16 0.06 17 -0.15 18 -0.15 19 0.03 2 -0.65 20 -0.11 21 -0.15 22 -0.15 23 -0.15 24 -0.18 25 -0.15 27 -0.15 28 -0.15 29 0.66 3 -0.65 30 0.66 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 52 0.15 53 0.15 54 0.5 55 0.5 6 -0.84 7 -0.18 8 0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 3 2 4 29 anion 3 3 5 30 anion 5 1 7 11 12 14 rings 6 10 17 18 19 21 22 rings 6 11 14 23 25 27 28 rings 30 0 0 0 1 1 0 0 1 1