53848655 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 8 8 8 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 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 15 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 11 47 23 55 23 5 6 24 25 7 26 27 10 28 29 13 30 31 9 11 32 33 12 34 35 12 36 14 37 38 39 40 41 17 42 16 18 43 44 19 45 46 20 50 23 48 49 21 51 22 52 22 53 54 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 2 1 1 1 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 11 1 8 14 37 1 1 10 6 36 12 9 38 3 1 14 11 42 17 20 50 3 1 19 16 51 21 22 53 3 1 20 17 52 22 21 54 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 4.2187 -9.0799 -7.6817 3.0831 3.1588 4.2171 1.9861 5.0547 4.9178 4.1 4.0082 5.0363 2.0699 2.6166 -5.3792 -4.261 1.6717 -6.7776 -2.8894 0.3358 -1.9449 -0.6062 -7.8553 2.1185 3.0978 3.1894 4.1 5.1831 4.1798 1.978 1.0403 5.0006 6.0561 3.9793 5.7219 3.1981 4.1348 5.9439 2.0446 1.2247 2.9933 2.3866 -5.2987 -5.2422 -4.3722 -4.3711 4.1546 -6.8732 -6.9373 1.9033 -2.667 0.1096 -2.1812 -0.3684 -9.8024 3.2029 0.2077 -0.3637 -2.4729 -3.9736 -1.9745 -4.4875 2.6999 1.8699 -0.4981 2.363 0.3939 -5.9924 2.5984 0.054 0.3646 1.6471 0.3004 0.1496 1.8807 1.1017 0.9256 0.0032 -2.2514 -1.9219 -4.5214 -4.1907 -2.2194 -2.4942 -3.986 -4.2454 3.7666 2.5592 2.113 2.1632 -0.1552 1.3318 0.0496 -6.5216 -6.3398 -6.2662 3.6031 -0.991 0.6681 1.3958 -0.2851 4.1287 1.3484 -0.3425 0.6465 -0.8474 2.8788 2.091 -0.0708 0.0242 -2.2278 0.2465 -1.4558 0.2259 -0.0717 1.1254 -0.9079 -0.0221 1.262 1.3718 -1.0946 1.0161 -1.1133 -0.5745 0.1401 1.1395 -0.5333 0.7098 0.5662 -0.0317 0.5253 0.0074 -0.3034 0.7011 -0.7235 0.8786 -0.5919 0.6677 2.09 -1.8823 -0.4097 0.2344 -0.451 1.7739 1.9483 1.873 -1.4411 0.5264 -0.1554 -1.7156 -1.6335 -0.225 -0.1872 -0.7599 1.4969 2.0164 -1.9364 1.0143 1.5823 -0.8894 0.1926 0.3363 0.9119 -0.3617 -0.3913 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0335AA4F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 9.1318 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.653 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11719270 70 18411419544195639915 13533116 47 18341892983049357673 1361 2 18411981347277307586 15119646 104 18412543202625556257 15183329 4 18186805790273821033 15419008 42 17971450937146322285 1979834 28 18411410688479432810 20765182 114 18337671901806361075 3534868 343 18337685147528856645 6441014 3 17330837916106126531 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 20.64 6.08 1.38 63.11 12.5 -0.29 -4.26 0.83 -14.15 -3.44 -1.24 -0.36 -1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 861.183 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.1 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 41 71 121 53 35 30 101 102 108 32 5 126 130 113 124 111 98 127 122 50 131 20 129 136 106 138 54 61 88 60 64 22 29 94 96 51 137 134 80 83 141 13 28 74 95 45 89 115 11 36 139 68 100 79 44 42 109 92 4 38 73 12 52 90 93 77 128 132 91 69 114 48 39 46 117 140 78 125 66 58 85 135 107 81 63 82 3 87 103 119 62 120 118 72 9 21 17 110 116 23 14 59 70 75 104 84 97 43 99 56 8 19 112 105 76 16 123 6 18 24 31 133 26 2 65 34 25 55 33 49 40 10 7 37 47 27 86 15 57 67 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.68 10 -0.29 11 0.42 12 -0.29 14 -0.29 16 0.14 17 -0.15 18 0.06 19 -0.29 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.66 3 -0.57 36 0.15 38 0.15 42 0.15 47 0.4 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.5 6 0.14 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 15 16 18 19 hydrophobe 5 4 5 6 7 10 hydrophobe 23 1 1 0 4 0 4 0 1 1