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0433791700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 114.1782 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.058 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18339349800059235265 10763959 59 18335983159853036041 10930396 42 18194654091809491306 1100329 8 18267878361562268114 12156800 1 17829019067097275432 12166972 35 18272091655643837219 12440605 4 17401218772054383058 12788726 201 18261395499698053442 13004483 165 18408882924280017114 13140716 1 17979928420836305058 13402501 40 18260825965258638733 13590594 115 18410300206819822065 13965767 371 17683503393081259549 14068700 675 18060133228579645505 15003188 100 18337381734728661647 15081414 286 18341066158679134198 15198563 99 18267039275624827396 15439362 3 18195243545067676473 15975801 100 16589699059803639029 16087824 20 18338237051237154053 16988056 13 18411410739645260109 17980427 23 17561095678509680947 18335252 114 18339069412152277855 18681886 176 18341324565703022427 20600515 1 18199771244209679702 20642791 105 18049993395473662322 20642791 239 17975722759385790076 21033648 29 18334850667045092603 21133410 127 17610050540906541301 21133410 230 18198602369244981882 21133410 38 16834043366163758169 21641784 216 18190485808647366180 21709351 56 18340766039808567703 21860390 5 18272661168138365263 23559900 14 18339074999408954961 23576562 1 18267304424934622975 24771293 8 18202284732222607568 24771750 20 18048894179317473580 283562 15 18266465291794452554 3178227 256 18336280002233898987 335352 9 18410576197382051030 46939830 39 18186812391153200724 5252454 2 17692273128147134849 550186 83 17531793697756203509 6086070 43 18261376867955960107 6443956 14 18410857676489763108 9981440 41 17042323316392469608 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 630.82 12.1 5.79 1.55 14.66 6.43 -1.3 -4.43 3.76 -2.83 0.65 -0.1 1.28 1.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1364.878 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 351 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 24 25 20 6 28 23 11 3 26 22 14 7 12 27 17 13 21 18 10 8 19 4 16 15 2 9 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.08 10 -0.73 11 -0.3 12 0.3 14 0.37 15 0.37 16 0.1 17 0.19 18 0.19 19 0.1 2 -0.19 20 0.09 21 0.57 22 -0.15 23 0.47 24 -0.05 25 0.03 26 0.1 27 0.06 28 0.08 29 -0.15 3 -0.19 30 0.71 31 -0.15 32 -0.15 33 0.19 4 -0.19 41 0.37 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.5 6 -0.57 7 -0.65 8 -0.57 9 -0.84 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 hydrophobe 1 10 donor 1 11 cation 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 3 7 8 30 anion 5 9 12 13 14 15 rings 6 11 19 20 23 24 25 rings 6 16 17 18 19 20 22 rings 6 26 28 29 31 32 33 rings 33 1 0 1 0 0 0 0 1 2