70485779 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 17 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 9 10 10 11 11 12 12 13 9 8 24 8 5 6 7 8 9 10 14 15 16 17 18 19 11 12 20 13 21 13 22 23 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.0595 -3.1599 -1.5086 -1.0915 0.4125 -1.4722 -1.461 -1.9088 0.9421 1.2473 2.3065 2.6118 3.1414 -2.5523 -0.9745 -1.2482 -2.3765 -0.6794 -1.6889 0.901 2.7348 3.2628 4.2038 -3.6573 2.3347 0.5202 0.4508 -0.5895 -0.3187 -2.0787 -0.1399 0.1837 0.9698 -1.402 1.175 -1.1969 0.0916 -2.2159 -2.7086 -2.4634 -0.6468 -0.4013 0.9222 -2.4266 2.1728 -2.0399 0.2512 0.9923 0.5678 -0.2672 -1.8011 0.3814 0.1616 0.2359 1.8136 -0.6731 0.231 -0.1123 0.0266 -0.3168 -0.2474 0.3745 0.9823 -0.7664 2.1467 2.5368 1.9184 -0.1785 0.0773 -0.5299 -0.4066 -0.9686 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433871300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 44.0572 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.434 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12138202 97 17968081053918171455 12423570 1 10912319792361076096 12524768 44 18272101460969699622 12932764 1 18113625607532142154 13024252 1 15791736316768837643 15557651 10 17822560643058935861 15775835 57 18260269667814198966 16945 1 18340779152111061370 17844478 74 17822306690095488601 20201158 50 18408319973688227286 21501502 16 18190459548346762671 22802520 49 17603871091471416610 23419403 2 12474609945834890989 23559900 14 18412546527441764252 25 1 18191299382294497925 2748010 2 18197220454373605296 353137 74 18264763260141473880 369184 2 18411422825366180674 430814 3 13984932979317580593 5084963 1 18120658195371911714 528886 8 18342171172206976122 63268167 104 18272374204277715824 77492 1 17346605166123520779 8030462 33 17561091314770127906 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 257.67 3.99 1.95 1.15 1.01 0.28 0.02 -0.28 -0.58 0.11 0.24 -0.8 0.12 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 528.715 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 149 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 3 4 5 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 16 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 2 -0.65 20 0.15 21 0.15 22 0.15 23 0.15 24 0.5 3 -0.57 4 0.2 5 -0.14 8 0.66 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 2 acceptor 1 3 acceptor 3 2 3 8 anion 3 4 6 7 hydrophobe 6 5 9 10 11 12 13 rings 13 0 0 0 0 0 0 1 1 1