54737220 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 17 18 18 18 19 19 20 20 23 24 25 26 27 21 24 22 22 22 25 46 26 15 21 23 26 44 10 11 12 28 16 17 18 13 31 32 14 29 30 15 33 34 15 19 35 36 37 38 39 40 41 42 43 20 22 21 23 24 25 27 27 45 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 9 10 11 12 28 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 2.4771 1.1547 -0.7433 -0.7159 5.5017 4.8625 -0.1793 2.9931 -3.8525 -5.1326 -3.8188 -2.6143 -2.5925 -1.331 -1.3077 -5.1494 -5.1986 -6.3571 -0.1079 1.0921 0.9692 -0.1057 2.47 3.3312 4.7421 4.3617 5.2511 -3.8152 -2.5513 -2.6787 -3.7611 -4.6972 -2.5001 -2.7306 -4.9849 -4.3959 -6.1187 -4.4289 -5.1825 -6.152 -6.2645 -6.5275 -7.2711 2.4327 6.3213 6.4387 -2.5645 2.3697 2.3735 2.4168 -2.0932 2.6276 -2.4685 1.2771 -0.3611 0.4055 -1.7078 0.4639 -2.5094 -0.324 -1.7205 1.7385 0.6907 -0.4296 0.3559 -0.3815 -1.7649 1.8555 -0.0102 -1.0887 -0.9491 1.5045 0.2939 -0.5608 1.2947 0.8677 -1.5754 -2.324 -3.3966 -2.862 1.5827 2.444 2.2389 1.3791 -0.2103 1.1854 -0.7967 -1.2855 0.175 2.1027 0.4707 -1.8312 0.0261 -0.0389 -1.0998 1.0684 0.0099 -0.0241 0.0313 -0.0049 0.3703 0.0454 -0.3575 -0.0091 0.0721 0.0337 0.0251 0.8128 -1.4646 0.456 0.0174 0.0171 0.0249 -0.0128 0.0073 0.0114 0.004 -0.0133 -0.0083 1.4517 0.6966 -1.0214 -1.4436 -0.1475 -0.5657 1.1019 1.8848 0.4479 0.7005 -1.8215 -2.0828 -1.6952 1.4842 -0.2043 0.4087 0.0094 -0.0145 0.0036 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0343394400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 84.646 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.841 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17906171751017198042 10906281 52 18340223928392511239 10967382 1 18410575093733236818 1100329 8 18411139168625192043 11112241 14 16842177977680061480 11578080 2 17130127935395632362 12107183 9 17693664710256554059 12236239 1 17989488515842031467 12788726 201 17632025156190183289 12838862 33 18338780296081016224 13140716 1 18409452492103198234 13402501 40 18408040710635439855 13862211 1 18411133606616423083 14790565 3 18411423886402600233 14849402 71 18199195151825710057 15081414 286 18411707569024026117 15183329 4 18412825785144556023 15196674 1 18410856602674196362 1601671 61 18410854382112476017 1813 80 17095241436189065636 18608769 82 18337111293634106923 19591789 44 18410572881740494970 20028762 73 18201153261290384902 20642791 178 17899143981227842997 20715895 44 18261947449512209813 21033648 29 17313094233963816743 21236236 1 18340486643479989865 21267235 1 18410864226220171202 21279426 13 18410292471551696717 21304253 335 18335708272791928356 21421861 104 18041832905586585778 21792934 111 18339349786588913993 23402539 116 18343577430378323295 23559900 14 18413106178301178506 3004659 81 18333732412427839430 3178227 256 18335998532052984315 335352 9 18410856543019473254 34797466 226 16200154347465174280 34934 24 18411134766157327242 350125 39 18410293589050321288 3633792 109 18337944616142097301 3680242 22 18334854966207168434 4073 2 18041847332497809858 5104073 3 18335982055688102946 5283173 99 18115581544107589941 59755656 215 18338802200298434998 7495541 125 13334744556481215967 9981440 41 17329144088383437881 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 515.97 12.92 2.99 0.79 3.34 0.15 0.1 1.46 -0.07 -1.5 -0.06 0.74 0.21 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1136.631 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 283.3 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.08 12 0.14 13 0.14 14 -0.14 15 0.17 19 -0.14 2 -0.34 21 0.3 22 1.16 23 0.06 24 -0.01 25 0.12 26 0.62 27 -0.14 3 -0.34 4 -0.34 44 0.37 45 0.15 46 0.45 5 -0.53 6 -0.57 7 -0.57 8 -0.49 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 4 10 16 17 18 hydrophobe 5 1 20 21 23 24 rings 6 7 14 15 19 20 21 rings 6 8 23 24 25 26 27 rings 6 9 11 12 13 14 15 rings 27 1 0 1 0 0 0 0 1 44