53383349 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 59 60 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 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 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 14 15 16 16 17 18 19 19 20 20 21 21 22 23 24 24 25 25 26 27 27 28 28 29 30 30 31 31 32 32 33 33 34 35 35 36 36 38 38 38 13 14 23 34 37 38 9 11 14 15 17 13 27 43 18 22 10 13 39 12 16 15 19 18 20 17 21 22 40 23 25 24 41 28 42 26 44 45 30 26 46 29 47 48 31 32 29 49 50 33 51 35 52 36 53 34 54 55 37 56 37 57 58 59 60 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 9 5 10 13 39 3 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 59 60 -1.4197 1.7072 3.7804 -7.9201 0.7598 2.6503 -2.6297 1.2017 -0.2205 0.3095 0.7433 1.4752 -1.4796 1.6727 1.6828 -0.4027 2.6876 1.8908 -0.1844 2.2188 1.6816 0.082 3.7564 -0.1759 3.0489 0.7565 -3.9746 3.3731 3.7884 4.7862 -5.0128 -4.2624 5.4878 4.8369 -6.3386 -5.5882 -6.6263 -8.1424 -0.4572 -1.3096 -0.951 1.9184 -2.5131 2.4102 -0.4321 -0.902 3.3951 0.7648 3.9395 4.6865 5.0091 -4.8024 -3.5138 6.359 4.9922 -7.1432 -5.7418 -7.7585 -7.7455 -9.2261 -0.4642 0.4171 -0.3866 -0.2554 -0.635 -2.6807 0.4078 4.3125 0.4196 1.7859 -1.8026 2.3149 0.0743 -0.5018 -2.8057 2.5184 -1.6164 3.5993 -1.9884 1.5985 -3.9772 3.7658 -1.5032 -3.1584 4.1244 -4.1542 0.2391 2.1478 3.4123 -2.3494 0.6227 -0.3109 -1.7119 -0.5214 0.4567 -0.4769 -0.0931 -0.8236 0.4962 2.1936 -1.2624 0.632 0.831 -4.7605 4.3848 -3.2925 5.1133 -5.0656 1.5963 3.8496 -3.3072 1.0524 -0.6269 -2.0744 0.2961 0.7573 -0.909 -1.8477 -0.1838 -0.8797 1.1958 1.3835 2.5138 0.9803 -0.4693 -0.0157 -0.617 0.4189 -0.7018 -0.3307 -1.2802 -0.9011 0.0937 0.5737 -1.0171 0.608 0.7202 -0.4919 -2.3179 -1.8542 -1.788 0.9453 1.7394 -3.0794 -1.0588 -2.814 -0.2106 -2.4048 -2.0064 2.0796 -1.0596 1.0386 3.1303 3.3574 -0.6593 1.439 0.59 2.2702 -1.7679 1.1001 -2.5639 -2.2402 -1.535 -1.5913 1.6735 -3.8761 -0.7639 -3.4041 -3.1491 -2.4327 1.6312 -2.0357 1.7514 3.6565 4.0461 -1.3249 2.422 2.3304 3.0656 2.4161 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E90B500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 138.5323 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.058 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 17410747561307564944 11297750 10 17553486886026051694 11445158 3 18263063526649466588 11578080 2 16588894345676589516 12058002 1 18198081212700816331 12977781 61 16371872779536703696 131258 43 18119265965197938750 13636023 51 17531250607931421509 13782708 43 17530965779112884211 140371 6 18340491045599337547 14840074 17 18270942593141786866 14863182 85 18202284675702685262 14955137 171 18411133632855348662 15324884 4 17909252595128811262 15840311 113 16916785129356819715 17980427 23 18198886149823109751 18365409 1 17200764926293809591 18393751 57 18196908081893415210 19319366 153 17971197160498521340 1979834 28 18202563943277305947 20505436 4 18119536689565162620 20600515 1 17608360251645851724 21344244 78 18343865494272722945 21927370 108 17824524307013512794 2260408 40 17916594124788760603 244849 19 16517342514065432166 25019877 29 17560216073840460142 255183 313 17771874256773313538 3380486 145 17981570867663700836 3411729 13 18041849530967079604 469060 322 17758349160124415026 484985 159 15293480270854530930 7399639 24 17841693137646719410 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 738.62 13.61 5.39 3.2 34.9 2.16 -0.61 -2.71 -12.06 -7.81 3.83 -4.04 -2.6 -2.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1666.482 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 383 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 14 24 23 16 28 7 2 20 21 26 12 19 11 25 4 17 8 6 15 22 27 9 3 13 18 10 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 55 1 -0.57 10 -0.14 11 0.12 13 0.57 14 0.63 15 0.18 16 -0.15 17 0.53 18 0.31 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.16 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 0.12 28 -0.15 29 -0.15 3 -0.28 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.01 35 -0.15 36 -0.15 37 0.08 38 0.28 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.63 7 -0.55 8 -0.62 9 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 5 3 23 30 33 34 rings 6 11 15 19 21 24 26 rings 6 12 18 20 25 28 29 rings 6 27 31 32 35 36 37 rings 6 5 6 11 14 15 17 rings 6 8 10 12 16 18 22 rings 38 1 0 1 0 0 0 0 1 7