11954063 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 56 57 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 7 10 40 12 45 23 57 23 7 8 24 9 25 10 26 27 11 28 29 12 30 14 31 32 13 33 15 34 35 17 36 37 16 38 39 18 41 42 20 43 44 19 46 47 21 48 49 50 51 52 22 53 54 23 55 56 1 1 1 1 1 1 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 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 6 1 7 8 24 3 1 7 1 6 9 25 3 1 10 2 8 12 30 3 1 12 3 10 13 33 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 3.2698 3.3563 4.955 -5.8787 -5.8475 3.0966 1.9597 3.8284 0.9297 3.1087 -0.1718 3.5424 2.8385 -1.2534 1.3088 0.8261 -2.3246 -0.6992 -1.4735 -3.3843 -2.9945 -3.7443 -5.2481 3.1238 1.6076 3.9316 4.8376 0.4819 1.3851 2.029 -0.6252 0.276 3.3472 3.1058 3.242 -0.7945 -1.7167 0.9242 0.8945 3.0043 1.2648 1.1729 -1.8632 -2.8033 5.2249 -0.9469 -1.0498 -1.2189 -1.1609 -3.8874 -4.1411 -2.9417 -3.2798 -3.3011 -3.4814 -3.4553 -6.8547 -2.8035 0.1577 1.8977 -0.0351 2.139 -2.0157 -2.2734 -0.704 -3.2923 0.3729 -2.7506 1.812 2.8851 -3.796 2.9123 3.2673 -3.2524 3.3707 2.0751 -4.3002 2.2504 0.9658 1.1172 -2.5239 -1.4744 -0.3583 -0.8733 -3.6329 -4.175 0.2778 -1.8616 -2.4222 1.9979 2.7513 3.8699 -4.6893 -4.1036 3.6644 1.9546 -0.7184 4.2261 2.5164 -2.9283 -2.3729 2.7999 3.7235 4.1465 1.6922 1.3122 -4.6245 -3.8897 -5.1794 2.5764 3.0507 0.6601 0.1679 0.0588 -1.5363 1.8533 0.294 0.1628 -0.4896 -0.3516 -1.2972 -0.3621 -0.9908 0.4646 -0.0692 0.1263 0.9749 0.2057 0.8425 -0.5654 1.1507 -0.6749 -0.4093 1.4528 -0.4766 -0.1191 -0.1855 0.6024 -1.9354 -1.3981 0.0315 -1.9321 -0.524 0.3051 -0.5257 0.8771 -0.9355 2.0308 0.7049 0.6466 -0.7395 1.5432 1.1695 2.0843 -0.8672 -1.2838 2.0908 0.7044 0.0519 -1.6839 0.0174 0.585 -1.1326 0.5362 2.1286 1.9319 -1.4845 0.2085 0.8999 -0.8124 0.132 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B6678F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 17.0875 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.812 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10049733 57 18263096560387944347 10316853 100 18408328770271833855 10864689 126 18120941603643308847 114674 6 18267859480410930245 12100795 323 18268711782421736131 13402501 40 18410856521006228444 13533116 47 18059287674347914601 13561361 72 18335701693413882955 1361 2 18410570682960124961 14251764 38 18339918329017535383 14647877 51 18412549803484095775 14725015 67 18048587132115973154 15110567 62 18266742372608169205 17093844 170 18412260623462468256 19930381 70 18194962937811002845 21197605 99 18270115850602796079 325973 47 18123187068153248973 373842 8 18048880985990894447 437795 96 18265058123080269003 5309563 4 18054786187311314373 532947 4 18410852123830402357 653340 110 17550092010704731760 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 443.98 10.6 6.94 1.24 10.5 3.97 0.19 -3.99 0.85 2.6 0.16 -0.55 0.73 3.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 839.83 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.3 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 47 78 38 90 29 9 93 6 32 81 3 92 69 101 33 35 70 54 99 13 8 46 10 76 66 18 98 31 51 21 87 67 103 24 56 5 30 50 60 105 104 79 15 2 74 100 94 75 59 95 89 57 48 7 34 28 26 58 63 44 45 43 27 36 20 23 72 40 91 52 102 65 64 88 49 53 80 42 39 86 97 96 62 84 25 11 82 77 4 55 73 12 37 22 61 83 17 14 19 68 71 85 16 41 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.3 10 0.28 12 0.28 2 -0.68 22 0.06 23 0.66 24 0.1 25 0.1 3 -0.68 4 -0.65 40 0.4 45 0.4 5 -0.57 57 0.5 6 -0.05 7 -0.05 8 0.09 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 20 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 23 anion 4 9 11 14 17 hydrophobe 23 4 0 4 0 0 0 0 1 1