1613895 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 16 16 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 25 25 27 27 28 15 16 15 13 14 20 28 26 44 26 11 13 15 14 17 35 11 12 29 30 31 32 14 33 34 16 18 19 21 20 36 22 26 25 23 37 24 38 24 39 40 27 41 28 42 43 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 16 1 13 18 20 36 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 2.9354 -0.0338 2.8272 -3.3011 5.7332 -3.6261 -3.3319 1.3095 -3.2394 -0.534 0.1082 -1.8008 2.5793 -2.8673 1.294 3.6235 -4.1967 4.9233 -4.4522 5.9572 -4.8657 -5.4 -5.8135 -6.0807 7.2383 -3.7602 7.8657 6.9085 0.1832 -0.7378 0.3669 -0.5955 -2.2236 -1.5608 -2.7971 5.2524 -4.7217 -5.6418 -6.3449 -6.821 7.6829 8.8877 6.9045 -3.1592 1.0172 1.3292 -2.7004 -2.8915 1.5495 3.2088 1.2668 -0.9894 -0.8408 -1.7625 -1.776 -2.6161 -1.5391 -2.1562 0.3771 -0.4966 -0.0606 -0.7315 1.2443 0.2551 -0.6348 1.9943 0.1152 1.4297 0.0418 1.8641 1.3095 2.193 -2.1542 -0.7331 -2.8114 -1.4381 -2.5818 -3.6634 -0.3837 -1.7442 -1.6408 3.0161 -0.3232 2.0122 -0.8964 1.5493 3.2554 3.6183 -0.5321 -0.9006 0.3214 -0.5903 0.2516 1.2223 2.3664 -0.2325 0.5528 1.2088 -0.1744 1.2753 0.0243 0.2904 -0.5492 -0.1122 -0.1384 0.0743 0.2525 -0.0504 -1.2087 -0.4437 -1.905 -1.5225 -0.4644 1.3759 -0.4166 0.025 1.9416 1.5222 -0.4291 -0.9408 2.2861 1.0579 1.3445 0.297 -1.5716 -0.1629 -2.7449 -2.0629 -0.7657 -0.6721 0.22 1.9816 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0018A04700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.8404 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.882 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10291535 26 18411989087193237123 10454371 7 18272089421944215220 10906281 52 17822023029629582534 11315181 36 18273495689206533229 12422481 6 17240486939962341764 13782708 43 11527955539142065654 14394314 77 18339647733573235521 14765038 42 18270412572655580273 14931854 50 18271797987566222437 14950920 106 13045954499115571647 15064981 113 17559665149125184583 15183329 4 18410571782534828978 18608769 82 18261678185903196067 20511986 3 18334002896166612362 21033648 144 18260544494566820039 21033648 29 18268981159388164784 21236236 1 18410577322678734694 21298829 104 18335138631928851925 23559900 14 18341886454509416921 2748736 6 18335697243838073256 2838139 119 18343305864312904344 397830 11 12685384023489093846 4073 2 18041000687338539554 4169191 19 18041846250477365756 445580 167 12967126156035161362 484985 159 12973892580388111251 5104073 3 18113338609422960738 6328613 192 18334013921695853300 7226269 152 18334294266500059488 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 544.62 19.64 3.07 1.37 24.29 0.76 -0.31 -11.98 4.29 -1.99 -0.81 -2.61 -0.42 -0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1149.436 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 21 61 73 111 57 102 72 62 27 131 84 152 26 70 24 125 97 32 52 124 55 117 67 103 66 33 58 63 43 41 139 46 29 1 129 10 115 85 4 80 38 148 113 64 137 68 48 18 12 9 19 140 133 154 122 100 13 132 20 65 50 25 90 23 82 87 149 116 37 15 91 147 126 75 78 40 93 17 120 112 107 39 14 151 49 54 104 89 101 86 92 128 144 51 28 56 123 134 142 81 30 5 3 74 155 77 94 138 34 95 45 98 96 6 114 69 127 60 110 53 118 145 146 108 153 35 119 135 150 83 31 130 76 42 99 79 22 106 143 16 136 11 121 109 141 7 47 105 36 59 44 88 8 71 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 37 1 -0.24 11 0.3 12 0.06 13 0.62 14 0.57 15 0.58 16 0.12 17 0.12 18 -0.11 19 0.09 2 -0.38 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.63 27 -0.15 28 -0.01 3 -0.57 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.28 6 -0.65 7 -0.57 8 -0.42 9 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 6 7 26 anion 5 1 8 13 15 16 rings 5 5 20 25 27 28 rings 6 17 19 21 22 23 24 rings 28 0 0 0 1 1 0 0 1 3