11324555 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 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 9 9 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 16 17 18 18 19 20 20 20 21 21 21 22 22 22 8 23 51 23 5 6 7 24 11 25 26 8 13 10 27 10 12 14 28 29 30 17 31 15 32 33 18 34 19 35 36 22 37 38 17 20 39 40 41 19 42 43 21 44 45 23 46 47 48 49 50 2 1 1 2 1 1 1 1 1 1 1 1 2 2 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 4 5 6 7 24 1 1 6 4 8 13 18 34 1 1 11 5 31 17 16 41 1 1 18 13 42 19 43 14 2 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 4.9125 -4.4125 -3.627 3.1163 2.2304 3.1134 4.5644 4.5121 -2.6871 5.3553 2.3032 -4.1368 2.0946 -1.7034 -5.0686 0.4137 1.5242 0.7333 -0.2853 -0.9418 -2.084 -6.5032 -3.4237 2.8267 1.1811 2.493 4.9438 -2.3775 -2.633 6.4196 3.0789 -4.1956 -4.4609 2.2773 -1.7713 -2.0052 -5.0323 -4.733 0.6688 0.3264 1.6871 0.5225 -0.1084 -0.8587 -1.2036 -1.8498 -2.1862 -6.5775 -6.8814 -7.1518 -5.285 -2.7183 2.046 2.4536 0.3544 1.0097 -1.1432 0.6938 -1.5763 -2.4994 -0.3695 2.5067 -2.0902 -2.0008 -2.0278 -2.5639 3.0346 3.4054 -1.5851 -2.4486 2.8415 2.483 -2.1263 2.3209 0.684 0.7345 0.6136 1.7072 -2.0918 -3.5923 -0.3744 2.8941 -0.9989 -2.5133 -3.0694 -0.9374 -2.4433 -3.6568 -2.1597 2.1286 3.8295 4.4629 -0.536 -3.5167 2.0569 3.7608 1.5425 3.274 -1.0351 -2.5385 -2.4758 1.9558 -0.2276 1.0834 -1.0059 0.2191 -0.8354 0.1485 0.0055 -0.1025 -0.1639 -0.176 -0.9446 0.1137 0.2765 0.912 -1.0026 0.616 -0.3234 0.5203 0.6481 -0.078 0.8777 -0.7541 0.193 1.2247 -0.7199 -1.8283 0.0177 -1.135 -0.2511 -0.3383 -1.6029 0.2048 1.072 0.1918 1.0056 1.8813 -1.0791 -1.9648 1.1783 1.3674 -0.5124 0.6856 0.5425 -0.8409 -0.6184 1.388 1.6293 -0.706 0.1868 -1.5635 0.6441 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00ACCC8B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 18.6906 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.655 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18337959995365085473 11578080 2 17416940925780930026 14464042 87 18341053012253362763 14681490 219 18266451191332293951 14931854 50 18335142041483330759 17093844 170 17906165514302269145 19930381 70 17329149581614629179 20028762 73 18054219930602288238 20621476 13 17760929936487629089 22113638 7 18263370200415787508 221357 26 18337104661291920295 3014063 31 18266175222408548549 3052486 1 18335405864545446392 338550 245 18334304179717355181 463206 1 18338516327006258941 7471813 234 18270111443501983726 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 12.36 5.24 0.96 8.4 2.93 0.02 -8.26 2.81 2.71 -0.08 0.6 0.16 -1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 899.911 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 30 41 45 3 11 65 15 87 74 29 63 31 20 81 33 68 42 27 48 52 40 21 49 22 76 56 38 93 5 59 67 71 94 9 35 91 12 86 54 58 2 44 72 46 85 18 7 16 90 66 70 8 51 80 10 79 17 19 32 4 61 28 14 77 78 47 88 89 83 84 57 23 34 73 13 25 60 39 36 82 24 92 50 43 6 64 69 75 53 37 26 55 62 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.57 10 -0.14 11 -0.29 13 -0.15 14 0.14 16 0.14 17 -0.29 18 -0.15 19 -0.29 2 -0.65 21 0.06 23 0.66 27 0.15 3 -0.57 30 0.15 31 0.15 34 0.15 4 0.28 41 0.15 42 0.15 43 0.15 5 0.14 51 0.5 6 -0.12 7 -0.29 8 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 16 17 20 21 hydrophobe 5 4 6 7 8 10 rings 5 9 12 14 15 19 hydrophobe 23 1 1 0 3 3 0 0 1 3