11954058 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 8 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 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 19 20 20 20 21 21 22 23 23 23 5 6 13 43 24 56 24 6 7 25 9 26 8 27 28 10 29 30 11 31 12 32 33 13 34 14 35 36 15 37 38 39 40 16 41 42 17 44 18 45 21 46 47 20 22 48 49 23 50 51 22 52 53 24 54 55 1 1 1 1 1 1 2 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 5 1 6 7 25 3 1 6 1 5 9 26 3 1 13 2 11 15 37 3 1 9 6 31 11 34 13 2 1 16 15 44 17 18 45 1 1 21 18 52 22 19 53 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 46 47 48 49 50 51 52 53 54 55 56 -0.8813 4.8395 -4.0644 -4.2183 -0.4624 0.5222 -0.6353 -2.1122 1.4865 -2.2822 2.6536 -3.7555 3.6089 -3.9263 3.8844 4.4087 3.629 2.1337 0.0804 -1.4455 1.4891 0.6247 -2.0369 -3.5402 -0.7123 0.9296 -0.1084 -0.1938 -2.5661 -2.6535 1.21 -1.7299 -1.8484 2.94 -4.1975 -4.3072 3.2192 -3.413 -4.9871 -3.5217 4.6374 2.9872 4.6528 5.4852 4.1126 1.7268 1.8691 0.5148 0.3557 -1.889 -1.7267 1.757 0.2662 -1.6301 -1.7754 -5.0418 2.9947 1.3269 0.4603 -1.5726 3.1775 3.1795 1.9846 1.68 2.069 0.4223 1.9901 0.151 0.8362 -1.0803 0.2079 -1.1958 -2.2874 -2.2396 -2.0426 -1.9836 -3.3738 -3.2899 -0.7314 -0.683 4.111 4.1386 2.1537 1.0853 2.5391 1.5556 1.2588 0.5412 -0.4388 2.8032 1.0161 0.0071 0.0877 -0.9544 -1.2569 -1.9703 0.7941 0.2193 1.6976 -1.3194 -3.2596 -1.2787 -2.3537 -1.134 -2.0522 -2.8746 -2.016 -4.3743 -4.2268 0.159 -0.7003 0.4823 -1.0397 -0.9071 -2.3455 -1.3404 0.3188 -0.8144 1.1802 1.4654 -0.9066 2.3182 -0.2485 2.6215 -0.3741 3.4971 0.9974 0.8673 0.8523 0.964 -1.4359 -1.3066 0.223 -0.8004 -1.9481 -1.8377 0.8037 -1.1165 2.1269 0.7362 1.9749 0.5195 -1.5769 3.2583 1.7961 0.4149 3.1293 1.685 -1.0748 4.4558 3.7001 3.0045 1.5408 1.628 -1.7869 0.7825 0.7907 0.647 2.0229 -1.0132 -2.4976 -1.7705 -0.2459 0.5607 -1.224 -1.4576 -3.0114 -2.2647 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B6678A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 14.7611 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.73 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 16588604001613128597 12788726 201 18201715180709812644 1361 2 16971937503588263141 13642711 20 16958155181812061933 14251757 17 17537683665460212157 14464042 87 17988913501014492871 14840074 17 18271818899461104921 20600515 1 17624655297326362256 20765182 20 17910705092685451745 21315764 371 17703211975715270520 23419403 2 17676215679730137683 35225 105 16700590321743504081 445580 8 18201174194728207811 469060 322 18268129998994744906 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 8.38 4.53 2.84 1.5 0.31 1.34 -1.75 2.33 1.86 -1.02 -5.09 -0.76 -1.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 902.429 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 71 65 94 41 38 112 72 55 74 73 21 13 4 45 122 151 67 150 78 8 111 123 62 48 50 26 7 22 80 140 27 109 114 87 53 5 89 142 138 32 100 84 49 102 147 31 42 106 37 56 144 134 52 139 17 101 6 107 23 79 57 12 60 64 14 39 43 47 20 54 115 119 40 75 98 95 25 11 131 127 58 132 128 3 145 15 59 113 108 70 92 28 83 61 33 16 124 34 76 137 130 69 136 77 18 143 126 51 117 81 125 118 68 121 10 63 103 96 91 141 86 46 133 2 105 29 30 88 129 146 149 120 35 24 93 104 36 97 9 66 85 99 44 116 110 82 19 135 90 148 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.3 11 -0.29 13 0.42 15 0.14 16 -0.29 17 -0.29 18 0.28 19 0.14 2 -0.68 21 -0.29 22 -0.29 23 0.06 24 0.66 25 0.1 26 0.1 3 -0.65 31 0.15 34 0.15 4 -0.57 43 0.4 44 0.15 45 0.15 5 -0.05 52 0.15 53 0.15 56 0.5 6 0.09 7 0.09 9 -0.19 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 19 20 22 23 hydrophobe 4 7 8 10 12 hydrophobe 24 3 0 3 3 3 0 0 1 1