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-0.397 0.3282 0.0539 -0.3157 -1.9939 -1.4158 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FF86A100000006 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 132.769 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11478447 62 18272362079849095703 11672396 167 18413669132850403733 11828042 206 16443068335399810900 11966995 16 17240475906365482864 12013929 94 18131350808265029990 12202916 173 18334584516744205634 12498461 61 17561359596129746639 13008946 335 12031786967950916940 13383668 1 18188205400463093098 13811026 1 18335145280558733912 14918687 75 17846494842279417686 15247644 1 17561084679542113310 15347590 135 13110970842796794775 15392192 104 16559033787915396300 16728433 281 15503476164621694485 20105231 36 18202287958191790734 20156587 128 14634860930363800072 20737093 207 17846492639584168039 21057603 130 18131912654448967869 21102433 48 17988922266884872302 212700 22 18334580131582596418 232437 2 18343865502957186536 23528940 14 17917709084865592518 3986486 107 17530960260027421141 4353968 344 18411979140613702717 44389302 135 17775852311422536343 54039377 194 18413105057151606645 6691757 9 16558747910428570973 9962374 69 18343579672256247653 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 881.08 52.78 3.46 2.04 12.48 2.58 0.6 -50.75 -25.28 3.4 -1.43 -9.1 -1.55 -2.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1921.484 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 480.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 6 56 53 27 79 28 48 35 44 23 24 43 13 61 68 80 59 74 42 66 63 20 45 49 78 3 50 21 34 15 75 4 77 18 8 26 76 7 58 36 51 64 17 19 29 11 33 40 2 73 52 31 67 54 65 57 70 32 60 16 38 81 55 41 71 22 37 62 46 47 12 72 10 14 9 25 39 69 5 30 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 59 1 -0.34 10 -0.81 11 -0.81 12 -0.55 13 -0.55 14 -0.6 15 0.27 16 0.27 17 0.27 18 0.27 19 0.41 2 -0.34 20 0.27 21 -0.14 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 0.12 28 1.16 29 0.54 3 -0.34 30 0.09 31 0.12 32 -0.15 33 0.09 34 -0.14 35 -0.15 36 0.1 37 0.03 38 -0.15 39 0.47 4 -0.34 40 -0.15 41 0.62 42 -0.05 43 -0.14 44 -0.15 45 -0.15 46 0.14 47 1.16 5 -0.34 6 -0.34 63 0.15 64 0.15 65 0.15 66 0.37 67 0.15 68 0.15 69 0.15 7 -0.57 70 0.37 71 0.15 72 0.4 73 0.15 74 0.15 75 0.15 8 -0.57 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 10 cation 1 11 cation 1 12 donor 1 13 donor 1 14 cation 1 14 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 10 11 15 16 17 18 rings 6 14 33 36 37 39 42 rings 6 21 23 24 25 26 27 rings 6 30 31 32 34 35 38 rings 6 33 36 40 43 44 45 rings 47 0 0 0 0 0 0 0 1 14