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-2.8948 -4.4473 -5.6252 -6.7292 -7.9049 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.02 02A6C5B700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.2432 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.844 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 15022353102873219190 10290309 65 16393155991613251235 10369192 42 15597977006326324844 11135609 187 15746878407093675317 11297750 10 14876282046756807407 11443803 9 15091315468325130103 12522641 68 15747443650917951490 12539765 74 15822599621409499792 13248334 5 15534649487036325794 14068700 686 15602201274218542708 14294032 229 16102106506186211474 14415360 78 15819221981903384253 15198563 99 15306653906098348862 15324884 4 17256742033383447298 15439362 3 15676791142261178650 15513586 35 15293725659558393928 15890870 6 15817529738470558016 16114785 44 15669191377887890842 16126227 98 15672004998062599100 16993438 75 15811339535387449259 17899979 129 15965589939869459005 18393751 57 15525356440775417416 19304144 158 15236844529644593956 19319366 153 15319033161169241910 20505436 4 15104550414717190036 20554085 129 15028828105374017265 20691028 202 15671723531628779744 21033648 29 15742937774451382728 23522609 53 15399835223055576477 24180151 214 15610370852044973031 25019877 29 15742657339463197900 4073 2 15961648182115034565 4112364 45 15018421030343547873 4403749 210 15885647812573563103 4516262 110 15242187142653956436 5219985 13 15672004955217934392 6057620 51 15317061771101913756 6695519 79 16900103403159205167 9981440 41 15887899565300992963 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 778.74 21.82 7.92 1.63 9.81 13.37 -0.84 -43.41 -1.85 -2.45 0.93 -0.23 0.7 0.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1619.492 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 443.8 Conformer RMSD 7 2009.12.02 1.2 Diverse Conformer ID List 6 2012.02.08 1 24 56 42 55 69 74 18 53 23 26 43 52 27 48 54 21 50 49 32 61 51 40 2 58 33 57 63 15 46 44 70 67 17 29 45 68 39 22 65 25 66 10 11 35 41 13 8 9 38 59 12 5 75 47 37 34 30 31 71 73 16 62 76 20 6 36 60 7 28 3 4 14 19 64 72 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.18 10 -0.85 11 -0.55 13 0.06 14 0.28 17 0.3 2 1.45 21 0.36 22 0.3 24 0.57 25 0.54 26 0.09 27 0.08 28 0.12 29 0.28 3 -0.36 31 -0.15 32 -0.15 33 -0.15 34 0.36 35 -0.01 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.18 5 -0.57 6 -0.68 62 0.37 68 0.15 69 0.15 7 -0.65 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.65 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 6 13 15 16 18 19 20 rings 6 26 27 28 31 32 33 rings 6 35 36 37 38 39 40 rings 40 3 3 0 0 0 0 0 1 2