8274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 11 11 12 12 13 13 15 15 16 16 17 18 18 9 10 14 9 14 21 10 14 22 7 8 9 10 13 19 20 11 12 15 23 16 24 18 25 17 26 17 27 28 29 30 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30 -0.4606 -0.6253 -2.8412 -1.6071 -1.6899 -0.1922 -0.3741 1.2773 -0.7621 -0.852 1.696 2.2003 -1.8176 -2.0906 3.0599 3.5642 3.9939 -2.479 0.0353 0.103 -1.9374 -2.081 0.988 1.9641 -2.3583 3.3948 4.2929 5.0558 -3.5227 -1.9991 0.1258 0.5997 -2.7847 -1.3334 -1.0999 0.4005 1.9165 0.0958 -0.2576 -0.0004 -1.2105 1.1239 2.267 -1.8099 -1.4931 0.8412 -0.4674 3.0865 2.4746 2.2996 -1.8106 -1.4049 -2.0258 2.1662 1.8727 -2.512 1.6389 -0.6876 3.3207 3.5341 2.482 -2.2853 -0.1353 1.1445 -1.1855 0.09 0.2475 0.0084 1.3498 -1.2326 -0.2116 0.1542 0.407 -0.0642 -0.2872 0.0785 -0.1423 -0.4179 -0.6066 1.1607 1.9788 -2.0725 -0.3242 0.3248 1.2634 -0.4582 0.1906 -0.2011 -0.2384 -1.2811 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000205200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 57.2404 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.638 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10702982 57 18121492458435866409 10863032 1 18268990877865180396 10922049 32 18050010995648462065 10948715 1 18049442539383398005 11315181 36 14273724201928157156 11578080 2 16987130912038115185 12138202 97 18266182733815933780 12423570 1 14756204956895777297 12507560 14 17399790506623143242 12592029 89 17692254036806403577 13024252 1 16009038258484875881 14178342 30 18336531730361556202 14817 1 11231520301779921457 15906896 17 18200870661026298717 16945 1 18409729547526438305 200 152 18336540633670712758 21296965 67 18267866270917710043 21501502 16 18333733494659254328 21524375 3 17755022999278079736 23419403 2 17322071939124761228 2748010 2 18202280286778689476 298252 57 17978505334730111945 3060560 45 17687737251476895301 68419 9 17753016480904338785 69090 78 18265617584971281793 74978 22 18267585711211885262 81228 2 18113620109615359105 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 342.86 4.98 2.72 1.44 4.75 0.1 0.16 0.03 -0.41 -3.02 -0.14 -0.71 -0.05 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 740.186 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 186.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 4 3 6 2 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.57 10 0.57 11 -0.15 12 -0.15 13 -0.29 14 0.69 15 -0.15 16 -0.15 17 -0.15 18 -0.3 2 -0.57 21 0.37 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.49 5 -0.49 6 0.27 7 0.14 8 -0.14 9 0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 4 5 6 9 10 14 rings 6 8 11 12 15 16 17 rings 18 0 0 0 0 0 0 0 1 5