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0.1913 -0.3992 0.3183 0.3636 0.3771 1.7209 0.3949 -1.8608 0.3814 0.4216 0.4391 0.4523 -2.6261 -0.8524 -1.7774 1.1246 -0.6754 0.32 2.1423 2.3203 1.1966 -0.4639 0.3036 1.0572 2.736 1.4662 -2.3724 -1.9777 1.1124 0.7859 0.4329 0.4865 -2.1881 -2.5765 -3.6763 -0.372 -1.8478 -0.2826 -2.7674 -1.3369 -1.9571 0.4966 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043C0C3000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 111.621 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.146 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18412543180918650083 10670039 82 18408611348802315628 12107183 9 17474672750253708643 12166972 35 18409452470913256656 12236239 1 18342176643874134695 12633257 1 17022900181779793672 12788726 201 17393332430957743330 13617811 41 18337380660665395713 13782708 43 17274818090981007455 14528608 73 18413670192731418466 14767858 380 18339077198532599903 14790565 3 18410018753312283153 14904525 67 15697997423194581915 15082195 135 18260834829949863806 15131766 46 16155691287566093838 15183329 4 18409729555947457381 15196674 1 18411981317417784067 15250474 111 18339068286534177803 15352257 5 14692572152242626421 1577012 14 18335704927096904204 18681886 176 18411699890128753912 20511986 3 18336532838473674207 21033648 29 16443628974760942567 21236236 1 18342738503786675115 22149856 69 18340222842657303843 23522609 53 18127442062358093297 23559900 14 18410293566794821930 245318 6 17605862384434047036 24771293 8 18339636841103324840 2747138 104 18337961211526529195 3004659 81 18337675218027555082 3044373 193 15575286514018242197 335352 9 18337397042166509102 335507 130 18410863170201217051 34797466 226 16845294994064690881 350125 39 18337675217568677448 4015057 19 18114470054095600273 4073 2 18114755866604210331 4325135 7 18411982455890027119 44280116 191 14682483814935855888 44317340 157 17346591993601489448 474 4 18041007241146922474 504579 68 18341609292233123069 5104073 3 18337392630448697603 513532 50 18202013101527360452 550186 72 18412259532915970985 6371009 1 18261948639065384173 6700243 42 17416152584080607861 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 634.83 18.05 3.37 1.37 9.77 0.53 -0.73 -2.9 -2.37 0.5 -0.34 -1.34 -1 -2.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1410.946 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 339.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 3 4 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.56 10 -0.14 11 0.08 12 -0.12 13 0.44 14 -0.15 15 -0.14 16 0.34 17 0.62 19 0.42 2 -0.43 20 0.66 21 -0.15 23 0.31 25 -0.14 26 0.28 27 0.41 28 -0.15 29 0.08 3 -0.57 30 -0.15 32 0.27 33 0.27 36 0.15 4 -0.57 41 0.15 49 0.15 5 -0.53 50 0.15 6 -0.47 60 0.45 7 -0.62 8 -0.81 9 0.48 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 1 8 cation 5 6 11 13 15 16 rings 6 2 9 10 12 19 20 rings 6 22 23 25 28 29 30 rings 6 6 10 11 12 14 17 rings 6 7 15 16 21 22 23 rings 33 1 1 0 0 0 0 0 1 3