68777 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 17 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 24 25 25 26 21 9 10 14 11 12 14 15 16 7 8 9 27 8 28 29 30 31 32 33 11 34 35 36 37 13 17 15 18 16 19 38 39 20 40 21 41 22 23 21 42 24 43 25 44 26 45 26 46 47 1 1 1 2 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 2 1 2 1 2 1 1 1 1 1 2 1 2 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 -0.0955 -1.6036 -2.3337 -2.2469 0.2896 0.1183 1.2663 1.4125 -1.0386 -2.6987 -3.2674 -1.6808 -0.373 -1.9254 0.5888 -1.0678 -2.4481 0.1026 1.9815 -1.9609 -0.6908 2.2221 3.0232 3.5245 4.3257 4.5762 -0.193 1.7615 1.2291 1.5077 2.0037 -1.7908 -0.7041 -2.3707 -3.4771 -4.1511 -3.6114 -1.432 -1.1174 -3.4631 1.0975 -2.5948 1.4244 2.8538 3.7186 5.1451 5.59 4.4504 -2.4452 -1.2387 -0.056 0.5332 -4.0084 -3.2957 -3.9441 -3.1839 -1.6491 -0.9066 0.9997 1.4921 -0.2811 0.8677 0.7657 1.5735 2.5707 0.5897 2.631 3.1378 0.3052 0.6181 0.0449 0.358 0.0713 -4.9442 -3.7649 -2.2187 -3.2945 -4.8498 -3.8562 -2.491 -0.9768 -2.3023 -0.3146 -1.6486 1.7811 0.6193 1.2517 2.9754 3.0555 0.2428 0.8476 -0.1867 0.3801 -0.133 -2.4991 -0.5738 2.8099 0.8039 2.3664 -1.1253 -0.5074 -1.8527 -1.6483 -1.0071 0.1915 0.0089 0.2002 2.1476 1.1568 2.8128 -1.0245 -0.5676 0.7009 -1.7967 -1.56 -0.6378 1.6199 -1.064 1.1938 -0.1482 -0.6808 0.3337 -0.459 -2.7138 -1.913 -2.0766 -2.4297 -1.8054 -1.4194 -0.0654 0.9211 2.6221 3.8975 -1.2373 -0.3916 -2.5712 -1.3721 2.6682 -2.1073 1.9062 -0.4797 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010CA900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.9466 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.459 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12156800 1 16114499024671249654 13383661 66 17415539154912190654 14251757 17 17185302150183881109 17921350 177 15955187683681649983 17980427 26 16841305863512665497 19765921 60 15447512933332002669 20600515 1 17984976257175509766 20775530 9 17264112356519908998 21285901 2 18262799537033120013 23419403 2 17402085226240274473 238 59 17909814449696844894 3027735 51 18200576047744948167 340366 18 17975958080380389079 35225 105 17771875420625022150 469060 322 18337391659517452374 513532 50 15884287373304423012 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 515.24 5.46 5.16 2.72 4.9 2.77 -1.39 -1.77 0.49 -0.01 4.56 -1.09 -0.29 2.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1101.235 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 46 25 45 8 42 5 32 3 22 18 39 41 37 6 21 9 20 27 11 36 19 29 10 44 38 35 30 26 40 14 43 7 24 4 33 16 12 13 15 34 23 28 2 31 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.18 10 0.28 11 0.3 12 0.12 13 0.09 14 0.57 15 0.28 16 0.31 17 -0.15 18 -0.15 19 0.09 2 -0.56 20 -0.15 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.1 28 0.1 29 0.1 3 -0.57 30 0.1 31 0.1 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.7 6 -0.19 7 -0.2 8 -0.2 9 0.38 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 5 acceptor 6 12 13 17 18 20 21 rings 6 19 22 23 24 25 26 rings 7 4 5 12 13 14 15 16 rings 26 0 0 0 0 0 0 0 1 1