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3.2477 2.5443 0.4454 2.4223 1.1492 2.412 4.0255 4.1494 2.6612 4.5797 3.7591 4.8312 -0.3432 -1.1939 -0.2721 0.5624 0.5741 0.9736 2.7859 1.8676 3.1316 4.0503 3.1784 -2.0579 -2.872 -0.2407 -3.4123 -1.8525 -5.0015 -4.2395 -3.5729 -4.8291 -4.9585 2.1567 1.0499 -0.615 -1.504 -0.5229 -1.1974 1.054 -0.1219 -0.7304 -0.2501 -1.1688 -1.7148 -1.8655 1.1465 0.2135 -0.2426 -1.0087 -1.3969 -1.3636 2.2031 0.4215 -2.5557 -0.5659 -2.2924 -0.2077 2.1333 3.4825 2.1933 -1.9987 0.086 0.8217 0.5505 -0.8095 1.3509 1.0796 1.4798 0.71 -0.3303 -1.9905 -2.8043 -2.5791 -2.4462 -0.7395 -3.2395 -2.2214 -3.1204 -1.1213 0.4199 -0.369 -3.2205 0.5267 2.1755 1.2311 2.9887 3.5911 3.6098 4.3526 1.359 2.1304 3.1114 -2.6997 1.0304 0.7066 0.2855 1.6561 1.1875 1.892 1.5697 0.7347 0.7739 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A4E1C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 153.2955 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17627247971752409916 11578080 2 18409169879002560276 12058002 1 17756662555846265285 12156800 1 17896304844720637771 12293681 25 18264189440042324591 12422481 6 18127681832674358346 12549972 3 18341317899639244833 12608794 3 17762917471528545648 12633257 1 17913519898735688251 12788726 201 17822288058944622433 12977781 61 18337652166579348619 12988421 55 17127304432749128728 13140716 1 18270975543877518229 13383661 66 14638865436841192256 133893 2 16987980774191270672 13965767 371 17773607207088500711 14020679 6 17698171647216432009 14725015 67 18334863796914000235 14955137 171 17702970057688582038 15420108 30 17129584802316111926 15664445 248 17754470267389401117 15775530 1 18341319046538035389 1813 80 17899418868473378697 19315092 285 17702667812266326107 20600515 1 17838349488431975196 20739085 24 17615413992627113997 20775530 9 18340220651433172071 21033648 29 16199317460229605179 22182313 1 18412254047851870125 22223350 30 18191299377815083363 23419403 2 18202001010503636973 23523788 1 18191291870508098146 23559900 14 18336838588452931447 24893989 43 15511980138995557883 25222932 49 16593934713289914875 25223398 141 17897177823416604525 3380486 77 17615697232866538382 35225 105 16835391830831305570 5104073 3 17843149080569401291 613672 6 18044653346644340167 70251023 43 17824004374956785485 7288768 16 16123011684147876688 9981440 41 17411005825468429024 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 717.15 9.27 5.84 2.68 3.44 1.99 1.01 8.38 2.18 1.55 0.39 -1.53 -1.69 5.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1578.428 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 389 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 3 4 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.57 10 0.06 11 0.06 12 0.44 14 0.57 15 0.57 16 0.57 17 0.69 18 -0.14 2 -0.57 20 0.3 21 0.12 24 -0.15 25 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 0.28 4 -0.57 5 -0.36 50 0.15 51 0.15 6 -0.66 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.42 8 -0.24 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 19 22 23 hydrophobe 4 20 26 27 28 hydrophobe 5 6 8 9 15 17 rings 5 6 9 10 11 12 rings 5 7 10 11 14 16 rings 6 18 24 25 29 30 33 rings 6 21 31 32 34 35 36 rings 37 4 4 0 0 0 0 0 1 4