54663351 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 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 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 18 18 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 39 16 17 19 9 11 17 13 14 19 16 22 37 17 23 40 10 13 28 12 15 29 12 14 30 16 31 32 33 18 34 35 20 36 21 21 38 41 24 42 43 25 44 45 26 46 47 27 48 49 50 51 52 53 54 55 1 1 2 2 2 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 5 10 13 28 1 1 10 9 15 12 29 2 1 11 5 14 12 30 2 1 12 10 11 16 31 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 48 49 50 51 52 53 54 55 0.4744 -2.9112 2.0731 0.8766 1.0996 0.3607 -3.1759 3.3437 1.0753 -0.3287 -0.2195 -1.1273 1.1871 -0.2813 -0.254 -2.4935 2.1652 -0.9406 0.3241 -1.0197 -0.4394 -4.5052 4.552 -5.5916 5.4234 -5.5173 5.8499 1.8832 -0.7472 -0.3811 -1.2563 2.2245 0.9399 -1.2575 0.2513 -1.4431 -2.742 -1.5732 0.507 3.3884 -0.4961 -4.6286 -4.577 5.0971 4.289 -6.5722 -5.5174 4.8839 6.3171 -4.5867 -5.5794 -6.3494 6.5225 4.9899 6.3805 -2.7638 -0.2679 -0.8357 3.5118 -0.7939 1.643 -0.4637 -1.4103 -0.7344 -1.2811 -0.3632 -1.1816 0.7541 1.1352 -2.7308 -0.5964 -1.0023 1.9617 3.0067 3.3679 3.8874 0.0953 -1.6707 -0.9648 -0.429 -2.025 0.1513 -1.2957 -0.6843 -0.5991 -2.1855 1.0862 0.9331 -3.1273 -3.3719 1.598 -0.7867 3.9971 -3.6913 -1.5317 4.9457 0.8514 0.599 -2.4575 -2.0579 -0.4772 -1.4547 0.3415 -0.6864 -2.5978 -1.5707 -2.7288 1.001 0.5088 -0.5952 -3.2101 -1.4908 2.3878 -1.9742 0.3025 -0.6684 0.8138 0.5574 -1.1556 -1.5177 0.7356 -0.1955 -1.5114 0.4728 -1.9975 -0.3834 1.1681 1.301 -0.9976 1.0174 -0.0684 0.9085 1.3059 0.7739 1.4519 1.8634 0.1109 -1.6281 -2.3368 1.7931 0.2338 -1.3712 -2.5646 -2.1828 -1.2672 2.1906 1.6735 1.7054 -3.5002 -0.4462 -0.2942 0.1254 1.8782 0.7734 2.2962 0.8171 -0.2043 2.0154 2.0317 1.803 2.8574 1.7602 0.2664 -0.464 -0.4886 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034218B700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.3709 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.827 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17489590061163787818 10906281 52 18196647389873169541 12173636 292 17629742506243244552 12422481 6 18200321991617480129 12633257 1 18267041582196124043 133893 2 17177389398948696816 14787075 74 17821731671368498322 14840074 17 18342458179476175244 14955137 171 18339930427512627306 15775530 1 17553207601540079863 15849732 13 18273212032259582103 15927050 60 17541676344942918972 16945 1 17975102406297541759 17980427 23 18340494374294528849 17980427 26 17684092756903521788 1813 80 18410300189639757799 18393751 57 18191290767470830672 20600515 1 18334867090883916355 21330990 113 17632289056308118630 21524375 3 17690577689896878349 22907989 373 18054196896845556604 229495 10 17896030112995302871 23419403 2 18263902432800232525 23559900 14 16515683412013926875 394222 165 18049181134910233121 469060 322 17968377832338319832 484985 159 16521566631723816522 81228 2 17979934709026901513 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 512.25 9.05 3.84 2.26 0.58 4.25 -0.93 -6.23 7.07 -0.57 -1.52 0.36 -1.23 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1071.423 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2011.09.13 1 13 9 3 12 15 10 7 11 8 4 5 14 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.68 11 0.44 12 0.06 13 0.3 14 -0.03 15 0.28 16 0.57 17 0.69 18 -0.15 19 0.62 2 -0.57 20 -0.15 21 -0.14 22 0.3 23 0.3 3 -0.57 36 0.15 37 0.37 38 0.15 39 0.4 4 -0.57 40 0.37 41 0.15 5 -0.66 6 -0.47 7 -0.73 8 -0.73 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 26 hydrophobe 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 6 6 14 18 19 20 21 rings 8 5 6 9 10 11 12 13 14 rings 27 4 4 0 0 0 0 0 1 4