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0.8125 -2.4092 -2.3863 -0.1728 1.5364 -0.7608 -1.1185 2.0832 2.3998 2.086 -1.4358 1.3989 -2.1493 -0.4697 0.0748 0.9839 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039654A900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.1877 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.306 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 9799424338122479164 11135926 11 18199169846057522172 117089 54 17842007581114791566 11763715 3 18263101954234222596 12166972 35 18042134167751896694 12422481 6 16773803558532147461 12633257 1 15051435125160752832 13533116 47 18202282520087979960 13553643 44 18263949720290578043 13782708 43 18187362108169691050 14251764 30 18408044004801489831 14556957 393 13840249387091769247 14739800 52 11959466547873499199 14767858 380 14707207738287189065 15019793 15 18339078310392150310 15352257 5 18334580156750779307 15799311 1 18264787586793819631 16989378 47 16081659992736586991 1813 80 17240475944524739109 18608769 82 18334012822173565414 20715895 44 9583523105531756454 21315759 148 18339076094341116737 21682296 61 18410856538724401759 21814621 53 18272930514449464865 22033318 11 17630634300130711121 2303208 19 18259982673778067781 2838139 119 9799419910079242575 3089732 80 18333731316604959255 3459 39 14189586230116150905 3680242 22 17989203720660669590 3737641 26 18335414660448505483 3862424 121 17169295773904249787 4435113 14 18261689107150864123 46194498 28 17967250910609081900 474113 269 18200589337487228455 5104073 3 17989209239419500905 513202 73 18340209579413625905 6700243 42 17313660439233598862 7918774 8 18113616802738240197 7970288 3 18124033430251288178 8863177 126 18409167709948564578 9831232 110 18333452049198961791 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.25 18.53 3.94 1.78 4.7 3.69 -0.38 13.3 3.39 -5.37 0.46 0.85 -0.61 2.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1212.205 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.3 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 22 68 6 35 74 38 15 88 51 71 66 49 9 33 64 70 14 73 83 31 28 60 52 32 81 86 21 53 82 61 47 45 12 30 80 57 25 7 63 78 79 29 46 87 58 54 23 27 42 10 13 69 77 4 89 8 41 75 50 20 24 44 16 5 56 59 34 65 84 85 43 3 67 39 26 48 19 62 40 36 55 72 76 18 17 37 2 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 1.45 10 0.21 11 0.26 12 0.21 15 0.28 16 0.41 17 0.36 18 -0.14 19 0.19 2 -0.19 20 -0.15 21 0.19 22 -0.15 23 -0.01 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.19 30 0.28 4 -0.54 44 0.42 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 6 -0.65 7 -0.36 8 -0.69 9 -0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 4 8 10 11 12 rings 6 18 19 20 21 22 24 rings 6 23 25 26 27 28 29 rings 6 4 10 11 13 14 15 rings 30 3 3 0 0 0 0 0 1 1