52781029 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 8 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 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 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 13 13 14 14 16 16 16 17 17 18 19 19 20 20 21 21 21 22 22 23 23 24 25 26 26 27 27 28 12 15 24 28 10 12 34 15 21 44 7 8 29 30 9 13 11 31 32 12 14 15 16 33 19 20 17 35 18 36 37 38 39 18 40 41 22 42 23 43 24 45 46 25 47 25 48 26 49 27 50 28 51 52 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 10 4 16 15 33 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 52 -2.1155 1.3317 5.0984 -0.7749 2.7793 -3.3061 -3.7618 -2.5075 -3.1222 0.4272 -1.269 -1.9646 -4.8465 -3.567 1.5335 0.2258 -5.2915 -4.6518 -0.0553 -1.3384 3.9947 1.0892 -0.1941 4.7144 1.0198 5.087 5.7421 5.723 -4.194 -2.7261 -2.2267 -3.1446 0.6795 -0.7472 -5.3543 -3.0815 -0.4779 1.1737 -0.152 -6.136 -4.9987 0.0104 -2.274 2.8569 4.6375 3.7806 2.0337 -0.2478 1.9098 4.9087 6.1735 6.0911 -1.6571 -2.006 -0.0151 -1.4232 -1.6687 1.1415 0.4048 2.4226 -0.762 -1.9616 2.1694 -1.3142 0.9026 -1.4312 -1.8723 -3.3981 0.2334 -0.9335 1.8946 2.2103 -1.5913 1.6608 1.9765 -0.2907 1.7018 0.7265 1.6888 1.1911 1.4243 0.5242 2.9071 3.1485 -1.3381 -1.0927 1.8108 -2.3439 -3.4779 -3.835 -4.0236 0.6208 -1.4549 1.8561 2.4312 -1.6014 -2.4158 -1.7335 1.4459 2.0087 1.5184 0.7713 2.6279 1.5542 1.9712 -1.5751 0.9158 0.0929 0.207 1.6871 0.4699 1.3807 0.052 0.673 0.5559 0.8016 -0.2523 -1.0882 -0.3699 1.13 -1.3924 -1.8103 1.1859 -0.8366 -0.5694 0.4235 -1.599 -0.3583 -0.969 -1.2061 -0.4012 0.8811 2.2699 2.3762 2.3247 0.8582 1.5387 -0.8681 0.0618 -1.4242 1.963 1.4634 0.3128 -1.9547 -2.6976 2.2699 -1.3427 1.2178 -0.243 -1.6335 0.9145 -2.6832 -1.5633 -2.271 -0.716 1.8295 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 03255FE500000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.6532 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18336840731240341149 11112241 14 17702088356689782880 11513181 2 18059023782734959270 11578080 2 17971179332062863397 12422481 6 18191333535626730816 12467345 10 16916776443999036942 12596602 18 16056880269021364264 13402501 40 18410854378360964184 13761468 95 15887743103911728134 14787075 74 18343582923799568392 14840074 17 18041290910630823524 17357779 13 18411416211079628007 17857418 61 18410854378287728236 20511986 3 18341604863905965381 20715895 44 17894906300342391012 21304303 282 15431700010246365581 21304303 64 17967814934135301117 21623110 236 18411426089620654880 23559900 14 18270391836094799192 350125 39 18116442625237478299 392239 28 18270120098404267920 463206 1 17984413303428787839 6036956 94 18261966257148443900 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 548.66 11.78 3.26 1.65 10.85 0.85 0.03 -2.22 2.56 0.26 -0.6 -1.15 -0.05 -0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1171.529 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304 Conformer RMSD 7 2011.04.04 1.4 Diverse Conformer ID List 6 2012.02.08 4 13 92 49 76 14 80 78 93 27 12 43 60 40 87 65 38 91 5 32 50 86 41 85 29 18 53 8 55 75 36 88 71 94 74 90 46 69 64 2 15 25 56 10 17 67 59 73 79 57 45 47 63 28 42 31 20 11 84 30 24 6 48 61 82 22 33 35 68 51 37 62 44 66 72 39 16 3 81 52 89 77 7 70 23 19 1 21 58 34 83 9 26 54 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.57 10 0.36 11 -0.14 12 0.54 13 -0.15 14 -0.15 15 0.57 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.48 22 -0.15 23 -0.15 24 -0.04 25 -0.15 26 -0.15 27 -0.15 28 -0.01 3 -0.28 34 0.37 35 0.15 36 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 6 0.14 7 -0.14 8 0.14 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 3 24 26 27 28 rings 6 11 19 20 22 23 25 rings 6 7 9 13 14 17 18 rings 28 1 1 0 0 0 0 0 1 4