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-3.8552 2.9067 1.7183 1.2636 1.5229 2.8227 -3.8452 -3.5978 -3.5166 1.1551 1.9244 4.0537 -2.8703 3.1663 0.9883 4.6083 -1.3791 -0.6954 -0.5701 2.8291 -1.6029 1.8018 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967B9900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 126.7464 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18265901259188175510 10305334 12 17489321749871644443 10928967 22 18261664969930072010 11387372 6 18202014221997353210 11607047 403 18190457161653259889 12082328 90 17167866340579691122 12156800 1 16519661234635006937 12608794 3 18341060687354587597 12633046 712 17845086462247339256 12655364 131 14764078809382380188 1361 87 18201714055839298486 13690498 29 18186523219911397960 14114206 34 16226863658294241109 14856354 85 17168147819192135417 14950920 106 17916307327825246282 15392192 29 17917726699380547586 15444296 121 18114186268052438500 15444296 8 17458637743653028691 18603816 31 16917342624242923870 21716022 299 14276880955287166913 22907989 373 13769020893661817731 3383291 50 18262783134716371775 484985 159 17418085546611432671 5080951 261 18271228513483892154 508706 21 18338779213469696118 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 830.55 16.03 5.48 3.61 48.09 3.71 -0.65 5.05 -2.67 -6.32 3.27 -5.59 -1.65 2.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1797.307 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 458.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 40 14 4 45 42 21 44 20 12 25 2 8 38 39 33 22 17 26 46 23 7 15 5 19 30 35 16 41 10 43 34 32 3 27 36 11 6 13 9 37 31 29 24 18 28 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 52 1 -0.34 11 0.28 12 0.3 13 0.27 14 0.3 16 -0.24 17 0.71 18 -0.05 19 0.42 2 -0.34 20 0.05 22 -0.14 23 -0.15 24 0.28 26 0.41 27 0.27 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.56 40 -0.15 41 -0.15 42 -0.14 43 1.16 5 -0.57 6 -0.68 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 9 0.05 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 1 9 cation 5 9 16 18 21 23 rings 6 20 22 29 31 34 36 rings 6 21 23 30 32 35 37 rings 6 33 38 39 40 41 42 rings 43 3 3 0 0 0 0 0 1 1