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-1.4846 0.0525 -1.7203 -0.3082 1.2979 0.0243 -0.4526 1.0689 -1.2836 -1.0175 1.7383 1.5136 0.8581 0.1527 -0.6656 -0.9355 1.9908 1.3151 3.8961 3.5625 0.3975 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000FF28F00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 122.5871 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.913 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17894911819317389001 10554248 39 18202000984533373663 10906281 52 18262248832342929534 11315181 36 18131632305592211993 11477941 20 15482667958358169137 12422481 6 18113623365738367335 12539765 74 18200045070540714052 13782708 43 13046220627920717492 14394314 77 18412266146563967152 15021287 119 17967817188666200733 15064981 113 16988277569806528221 15142383 8 17967248689751961788 15183329 4 18272650142930746977 15276724 80 18337383859977967452 15352257 5 15068337917230171688 15400415 2 18338796840316269406 15461852 350 16487252196928823333 1577012 14 17917998239633789739 17093844 174 17312821585429722585 1754908 1 14779542439990461916 195137 175 18343867736166386488 2026 5 11964204352901945408 20511986 3 18272361010096250666 21033650 10 15626235589458756227 21130935 74 18271525399146223082 21298829 104 18342178873463204434 21756936 100 17489599961427278683 21814621 53 17313668127282885683 23081809 10 17632296735815048099 23522609 53 18194425470031002508 23576562 1 16629103554771807024 394071 54 18409172082668688962 397830 11 16516260655048751525 4073 2 17895195562274559978 4169191 19 18342458127678052871 5028188 123 18059019497169357244 504579 68 17846776321334785310 504843 32 18272088335983030895 5104073 3 18337107981438673666 6009941 240 17022621970962656857 6086070 43 17703219728131207107 6328613 192 18342739636750667072 6691757 9 17846786234473297219 7226269 152 17846787291018869801 9953998 17 14996281423178397005 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 654.82 25.41 2.86 1.68 13.12 1.93 -0.81 -12.52 -1.88 1.17 0.55 -4.51 -0.36 -2.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1412.585 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 363 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 91 36 47 58 25 26 88 71 53 15 24 87 77 63 74 9 42 13 59 17 32 31 7 12 70 79 35 20 57 18 10 76 78 14 28 11 90 85 65 80 4 38 19 48 73 8 45 16 49 6 30 29 5 46 62 44 89 66 55 23 67 86 61 52 54 40 64 72 60 81 83 33 34 37 56 41 39 84 22 21 43 82 69 3 68 1 75 50 27 51 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.38 10 -0.62 11 -0.57 12 -0.62 13 -0.55 14 0.37 15 0.37 16 0.3 17 0.3 18 0.72 19 0.5 2 -0.34 20 0.41 21 0.09 22 0.16 23 0.37 24 0.47 25 -0.05 26 0.12 27 0.03 28 -0.14 3 -0.34 30 -0.15 31 0.71 32 -0.15 33 1.16 34 -0.15 35 -0.15 4 -0.34 44 0.37 45 0.15 48 0.15 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 56 0.5 6 -0.65 7 -0.57 8 -0.84 9 -0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 13 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 31 anion 4 8 10 12 18 cation 6 10 12 18 20 21 22 rings 6 11 20 21 24 25 27 rings 6 26 28 30 32 34 35 rings 6 8 9 14 15 16 17 rings 35 0 0 0 0 0 0 0 1 2