136090 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 2 3 5 9 4 6 10 4 7 11 8 14 6 7 12 8 13 8 16 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.952 -0.5693 -0.9173 -0.5346 0.5346 0.9173 0.5692 0.9519 -1.7268 -1.0326 -1.6639 0.9698 1.6639 -0.9698 1.7268 1.0326 0.6596 -0.8085 0.4251 -1.0431 1.0431 -0.4251 0.8084 -0.6596 1.1966 -1.4666 0.7712 1.8921 -0.7712 -1.8921 -1.1966 1.4665 -0.6532 -0.889 0.8637 0.6279 -0.6279 -0.8636 0.8889 0.6532 -1.185 -1.6127 1.5668 -1.1391 -1.5667 1.139 1.185 1.6126 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002139A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 68.9715 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 17690894211236628807 13024252 1 12330084348043648512 137420 1 8203730965250569937 16945 1 16617809499995018733 369184 2 16116502592517854392 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 164.64 1.21 1.21 1.21 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 417.018 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 85.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 0 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 1 8 1 2 3 4 5 6 7 8 rings 8 0 0 0 0 0 0 0 1 1