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-1.1941 2.7233 1.2162 1.5874 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 007F76A700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.7159 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10316853 100 18262236733156124491 10816530 23 16627126697394622416 11961588 58 18114753728016061684 12166972 35 17971184833989776898 12596602 18 16917066690079817793 13149001 5 18272379719422048640 13402501 40 18410013264581598691 1361 2 17346601893310956052 13617811 41 18040710386225297429 14114211 68 18189071857536191454 144659 39 15647352835372070201 14787075 74 18411424985987938375 14840074 17 18412826881062778567 15001296 14 17916850444257900669 15721738 202 17203334416379994907 173720 79 17968089837622040490 17492 54 18337122214970445190 19319366 153 18260258633827626330 20511986 3 15285637754681103709 20567600 347 18187075127102715338 20691752 17 18117254021341122063 20775438 99 17559936866068418358 21197605 99 18124309678226412955 21344244 181 17988937668780020622 22393880 68 18269553840851560765 23559900 14 17534610526418797939 238 59 18412260597523768752 3052486 1 18042402611296502050 338550 245 18193551401357100853 404807 78 17532387537594485923 4340502 62 18129651019207972609 437795 51 18200883971551890195 469060 322 17604692504368165415 484989 97 18261686934023759666 508706 21 18118404179782987051 53794403 172 18195528327069160324 57359948 33 17314772033337335269 59755656 215 18335693945683244809 6669772 16 18341037606421801002 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 564.9 12.05 3.21 2.04 16.56 2.23 -0.23 -3.24 -4.38 -1.48 1.03 -1.71 0.07 0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1202.522 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 24 124 20 87 89 126 118 95 146 122 121 108 44 83 32 86 29 1 47 57 73 133 17 55 4 90 67 50 143 71 72 53 46 82 60 92 54 68 33 142 136 111 74 30 114 134 79 8 13 56 94 27 63 64 127 42 70 99 48 117 120 5 25 144 35 109 61 88 145 43 28 113 147 59 130 58 10 26 131 7 16 97 45 18 129 101 76 119 38 137 40 103 36 125 91 139 9 104 93 96 21 66 78 112 6 105 39 85 34 65 106 51 3 138 19 31 128 140 12 69 135 77 75 115 98 81 14 123 15 62 22 37 110 100 23 132 116 141 52 102 80 11 41 49 84 107 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.29 11 0.37 12 0.37 13 0.1 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.12 19 -0.14 2 -0.57 20 0.57 21 -0.02 22 -0.14 23 -0.15 24 0.29 25 -0.15 26 -0.15 27 0.14 28 0.24 29 0.14 3 -0.84 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 5 0.59 6 -0.42 7 -0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 cation 1 4 donor 3 5 7 28 cation 5 3 9 10 11 12 rings 5 5 6 7 8 28 rings 6 13 14 15 16 17 18 rings 6 19 21 22 23 25 26 rings 29 0 0 0 0 0 0 0 1 2