46367537 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 58 8 8 8 8 7 7 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 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 14 14 15 15 17 17 18 19 19 20 20 21 22 22 23 23 24 25 25 26 26 27 27 28 29 29 30 31 31 31 32 33 33 33 34 34 34 13 16 24 34 32 9 10 13 11 12 16 22 41 18 32 46 12 15 16 35 36 13 14 17 18 20 19 37 21 38 23 21 39 25 40 42 24 26 28 43 29 28 45 27 44 30 31 47 30 48 49 50 51 52 33 53 54 55 56 57 58 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 57 58 1.3177 -1.9608 -5.7701 7.3884 0.1349 2.4447 -3.4139 5.0761 0.1848 -1.0575 2.4078 1.3517 1.2267 3.5677 -0.8822 -2.1771 1.4387 4.8459 -0.7849 3.361 0.3764 -4.6939 5.9178 -5.8471 4.4328 -4.7952 -6.0499 5.7112 -7.1019 -7.2033 -6.1589 6.2873 6.1133 -5.6882 -1.3354 -0.8518 -1.8081 2.3416 -1.6166 2.3723 -3.4231 0.4551 6.9365 -3.946 4.2723 4.261 6.5449 -8.0048 -8.1875 -7.1636 -5.9363 -5.4595 7.083 5.4477 5.6875 -6.5983 -4.8125 -5.5917 1.5031 1.238 -0.8638 -0.622 -0.2705 -0.7088 0.1107 -0.5508 -1.3782 -0.0476 0.313 -1.5773 0.582 1.2338 -2.2798 0.5213 -2.6705 0.7865 -3.3644 2.5738 -3.5611 0.427 1.6792 -0.0666 3.4666 1.2409 1.5614 3.0193 0.2538 1.0679 2.4322 -1.1544 -2.6246 -2.27 -0.9768 0.6894 -2.1787 -2.8307 -4.0557 2.9368 -0.4794 -4.4039 1.4163 1.6586 4.5097 -1.1589 3.7156 -0.1263 1.3105 2.3983 3.4708 2.1044 -3.0749 -2.756 -3.1269 -2.6324 -2.5187 -2.7651 1.4856 -0.4741 2.1862 0.9089 0.5405 -1.0207 0.9877 0.4571 -0.3492 1.3502 -0.2267 -1.0953 0.6825 -0.211 -0.4933 0.4976 -1.9692 0.1225 -1.3668 -0.5386 -2.1044 0.4734 0.1285 1.0833 -0.5326 -0.6547 -1.173 -0.199 0.565 -0.5632 -2.3789 0.8152 1.1031 1.9636 1.8588 2.135 0.0632 -2.5542 -1.4678 -0.8074 1.8165 -2.7844 0.3736 -1.1761 -0.7891 0.4383 -0.1953 1.0353 -0.9549 -2.8136 -2.1145 -3.1555 1.3323 1.9609 0.2298 1.4752 1.3559 2.9338 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C3833100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 125.3617 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.853 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135926 11 18060703862640931287 11578080 2 17771608321320706536 11719270 70 18202281377178435470 11991303 11 18341612684793777655 12107183 9 18412538796205661114 12128747 34 17168981175927943322 12166972 35 13334745669484387703 12422481 6 18260265278230847037 12516196 113 10737282467583912517 13782708 43 18113628892823551371 13911987 19 18130235955494646929 14117953 113 18272934891542917358 14767858 380 17561083614031208489 15131766 46 17752775907682644124 15183329 4 17847065505656914513 15849732 13 18410007707337100586 16728300 4 17899961752435110906 19319366 153 17917990547073439687 20511986 3 18199177559818506624 20715895 44 18343863316729116932 20721686 124 18337102350795129167 21781055 127 17131012909839719946 21859007 373 17895468120703777741 22149856 69 17416993697822822739 23569917 315 17989494000242002214 249057 3 18342176683531017244 2838139 119 18334286570272132437 4017518 198 17561085796671577406 4144715 1 17677061234057580713 6086070 43 17346031298521735946 6371009 1 18130504154548084792 6691757 9 17489585684418390578 77296 10 17967256398901890531 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 656.3 19.99 3.83 1.78 9.92 1.1 -0.26 -8.36 4.43 -3.59 -2.09 2.29 0.94 1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1429.7 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 354.1 Conformer RMSD 7 2010.07.16 1 Diverse Conformer ID List 6 2012.02.08 1 155 20 171 162 136 58 154 48 78 88 146 128 26 126 130 76 43 104 142 149 164 158 85 151 112 98 75 101 125 16 25 69 127 53 93 66 123 121 77 110 147 161 30 111 42 74 33 90 62 138 50 55 46 168 139 15 133 167 163 96 54 86 89 131 72 132 144 60 107 57 141 14 160 134 10 105 83 22 143 159 106 84 116 92 122 145 166 118 9 34 29 100 27 40 45 103 80 150 109 148 153 73 47 8 65 140 156 21 6 59 35 95 64 115 5 165 37 79 38 19 49 31 11 70 129 13 3 51 135 169 157 94 4 152 102 120 2 91 24 97 44 36 137 108 23 68 117 32 119 52 18 124 61 17 71 170 12 87 56 82 63 39 28 113 7 41 99 114 81 67 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.57 10 0.36 11 0.36 12 0.18 13 0.63 14 0.09 15 -0.15 16 0.57 17 -0.15 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.14 32 0.57 33 0.06 34 0.28 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.48 6 -0.63 7 -0.55 8 -0.55 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 14 18 20 23 25 28 rings 6 22 24 26 27 29 30 rings 6 5 6 9 11 12 13 rings 6 9 12 15 17 19 21 rings 34 0 0 0 0 0 0 0 1 10