70680653 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 47 48 49 50 51 16 16 8 8 8 7 7 7 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 1 1 1 1 1 1 1 1 2 2 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 18 19 20 20 20 21 21 21 22 24 24 24 26 3 4 6 11 25 26 23 9 10 23 25 50 22 25 14 27 28 15 29 30 12 13 18 31 19 32 33 34 35 36 37 38 18 19 22 20 21 39 40 41 42 23 43 44 24 45 46 26 47 48 49 51 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 47 48 49 50 51 -4.5541 2.5796 -5.2127 -4.3578 4.3194 -5.4113 4.3274 1.9389 -4.8369 -5.9791 -2.9963 -2.7862 -1.962 -5.9482 -7.3792 -0.5074 7.1188 -1.5418 -0.7175 6.4112 8.6347 0.7722 4.8994 9.3158 2.9548 0.9183 -4.321 -4.1094 -6.0022 -5.3509 -3.575 -2.1038 -6.7165 -5.5433 -6.4401 -7.81 -8.032 -7.394 6.7161 6.8963 -1.4116 0.0714 6.6165 6.8039 8.8623 9.0432 9.1322 8.9504 10.3975 4.9385 0.1722 1.0022 -3.1524 0.2266 2.4318 1.1039 0.7745 -1.1761 -0.734 1.3863 -0.5719 0.2796 -1.0719 1.0535 1.7202 -0.6584 -0.8754 1.3376 -1.6493 0.4761 0.0084 1.237 -1.4695 0.0674 2.5706 -1.5186 -2.7982 2.3173 0.7106 -0.8144 -1.3441 -1.6934 2.1066 2.3383 2.2825 0.833 -1.6444 0.0954 -0.5017 2.103 1.6738 -2.7006 1.0984 -0.3215 -0.7564 0.9122 0.481 2.9077 3.3412 2.4776 -1.9508 -3.569 1.0345 -0.6195 2.0801 1.2492 0.2694 -0.4511 -0.291 0.0309 -1.6761 -0.7163 0.7184 0.9928 0.1922 -2.6504 -0.1431 0.2146 0.0428 0.7409 -0.0596 -0.2184 -0.1437 -0.0449 -0.0368 0.1217 -0.2525 -0.3839 -1.4192 -2.1384 -1.7824 -0.2625 1.407 -0.0333 -2.1732 -3.4984 -3.0582 -0.3443 -0.5961 0.9388 -0.6325 1.0633 0.9843 -0.4752 -1.2442 0.4629 -1.1656 0.5368 1.1469 -0.5645 -0.0167 -0.5379 -0.5192 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436804D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 34.9104 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.54 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040436607708044248 10595046 47 18201721696164482019 10669705 176 18343587365392027166 10674148 151 11167947952385360894 10835480 77 18261950748453229637 11135609 187 18337107874612805075 11315621 246 16271913935840848029 11823591 26 18341607132192022818 12107183 9 11097851870322745103 12592606 108 8214138538908968929 12838862 33 18341317969297887472 13631057 29 17988637554215041487 13673619 4 10159701283479100074 13685833 64 9007060158811196294 14123256 34 9727637207281423588 14257110 125 18413389843737551338 14428016 86 18342179973554950866 14528608 73 18202283567543067678 14767858 380 17917987274149655559 14856354 85 14836401446189883045 14931854 50 17846223237665340248 15021287 119 10737292333456178863 15289351 153 18341611487541698674 15301273 46 15719392799007149386 15350500 55 18040427781545327284 18643901 69 11023837179930952354 19489759 90 16081375129325513571 20567600 254 18409443687810111614 21033648 144 18410012100777440863 21033648 29 17458913617833876607 21150785 3 17060340734168975454 21365058 113 13254786958555683386 21859007 373 17024582292361948118 22224240 67 18407761452347306514 22288116 15 16630241502150956076 23559900 14 18343012320562488225 23569943 247 8502658090729649884 24771293 8 18410863152462672437 2838139 119 18131070416068737344 3103668 31 17842547732738442158 335352 9 18342464730156110726 393628 179 18201146746500256360 393628 194 18412554223185506032 4169191 19 18410577284208937840 4325135 7 18202283606714549791 437795 83 18340763745747951124 5104073 3 18117292371225713963 5283384 27 18261105271155766364 54039377 194 10015585030430436288 6327066 14 18412261766509260198 8863177 126 11167356445009512324 9980921 7 18261105340054812364 999808 66 10519984876722258652 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 510.22 23.92 2.78 1.37 36.92 1 0.4 -19.19 2.92 2.7 0.48 -3.51 -0.69 1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1020.586 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 302.8 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 33 23 37 12 36 15 31 27 16 32 2 29 17 6 4 34 24 10 9 28 30 35 7 25 19 21 20 13 8 26 18 5 3 11 22 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 1.45 10 0.36 11 -0.01 12 -0.15 13 -0.15 16 0.05 18 -0.15 19 -0.15 2 -0.08 20 0.06 22 0.17 23 0.57 25 0.44 26 -0.11 3 -0.65 31 0.15 32 0.15 4 -0.65 41 0.15 42 0.15 5 -0.57 50 0.37 51 0.15 6 -0.85 7 -0.49 8 -0.57 9 0.36 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 2 8 22 25 26 rings 6 11 12 13 16 18 19 rings 26 0 0 0 0 0 0 0 1 5