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0.2734 -1.5197 -1.6179 0.4 -2.09 -0.0227 -0.7837 0.2399 -0.8956 0.3953 0.2464 1.0802 1.3735 2.0528 2.2215 0.2541 0.1683 1.4097 -0.127 1.2532 2.4946 2.4164 -0.6497 0.0265 -1.0191 -0.343 -0.8658 0.2626 1.3136 0.1313 -2.4297 -1.7759 -1.0652 -2.5064 1.0275 1.0235 -2.675 -2.7421 -0.5383 0.8656 0.9836 2.6919 2.9756 1.8357 -0.7332 1.4814 1.1924 3.4005 3.2614 -0.7747 0.4179 -1.4256 -0.2268 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FBE5B600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 98.9914 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.932 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10049733 57 18261662672059414557 100830 2 18271816782369795081 10937287 8 17614553066738176516 11479125 193 18193847161311350641 12061779 8 17343821241812102241 12422481 6 18334856083252047533 13512321 179 18201715193969203208 13782708 43 16805605841792171515 14251764 75 18194973073807610701 14400156 260 18334858343027623168 15400415 2 17686052095473700604 15448158 71 18124599940505212032 15840311 113 17559680530315726179 15950262 2 15624788730840377738 16728433 281 17181104739309456052 19302320 297 18339085895730662945 21298829 104 18202558484325932586 21987483 16 17969789781948099651 22122407 14 18337113461837847187 24204213 163 18201428148883905762 24771293 8 18200863016206382546 249057 25 18201145638260907127 3103668 31 17476652975270414574 3552219 110 17749662976022115666 3680242 22 18411133623795954563 394071 54 18410855460138730818 397830 11 18335153007558834283 4173938 77 18337965574680779045 4408954 64 17464525413524264666 5364581 5 18338247046279868187 53794403 172 18338805610095623582 57724786 102 18410292548887591886 5951187 136 18200330916918549276 6058803 2 18125984195575406918 6609424 69 18053667975648808388 6636735 143 17894638020660397467 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 696.95 19.15 6.86 2.05 34.69 10.36 -0.68 4.9 -11.27 -13.31 2.95 1.83 -0.81 -4.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1546.032 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 373.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 81 64 103 35 106 33 80 93 92 9 76 56 105 119 82 29 46 48 3 57 65 70 38 110 16 18 43 90 111 96 60 12 79 44 95 42 6 91 27 97 113 28 45 21 117 98 114 94 41 75 102 74 15 61 20 55 25 73 68 19 53 62 116 115 59 78 107 108 8 10 87 72 109 89 22 51 88 69 83 71 50 67 63 31 66 4 17 101 34 118 100 40 30 11 36 58 84 5 2 24 121 14 32 7 112 120 99 13 37 49 104 54 23 77 122 39 85 86 52 26 47 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 49 1 -0.19 10 0.22 11 0.22 12 0.27 13 0.27 14 0.3 15 0.3 16 0.54 17 0.09 18 0.54 19 0.23 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.13 26 -0.15 27 -0.15 28 0.05 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.19 4 -0.75 5 -0.51 50 0.15 51 0.15 52 0.15 53 0.27 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 7 -0.57 8 0.03 9 0.21 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 8 donor 3 7 8 25 cation 4 5 9 10 11 rings 5 7 8 19 22 25 rings 6 17 19 21 22 23 24 rings 6 20 26 27 29 30 31 rings 6 28 32 33 34 35 36 rings 6 4 6 12 13 14 15 rings 36 0 0 0 0 0 0 0 1 4