8357 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 9 9 9 10 11 13 13 13 14 14 14 15 15 15 6 13 7 14 8 15 12 27 12 7 8 10 11 10 11 12 16 17 18 19 20 21 22 23 24 25 26 1 1 1 1 1 1 1 1 2 2 1 1 2 2 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 17 18 19 20 21 22 23 24 25 26 27 2.6368 1.0657 1.4475 -3.5911 -3.512 1.2847 0.497 0.6894 -1.4815 -0.886 -0.6936 -2.9234 3.3398 0.1894 1.9375 -1.5335 -1.1493 4.3223 2.8242 3.493 -0.3168 -0.5118 0.8108 1.1062 2.5805 2.528 -4.5623 0.1572 2.4055 -2.3406 0.7481 -1.3269 0.035 1.1693 -1.2247 -0.2161 1.0437 -1.3503 -0.3478 0.7334 3.5122 -2.9981 1.8965 -2.3363 0.2559 0.5702 1.8024 3.4541 3.6318 4.4137 -3.3502 -2.329 -3.8623 0.6497 -0.4076 -0.02 -0.5375 -0.3384 0.5861 -0.2811 -0.0844 -0.347 -0.0196 0.0465 -0.2163 0.116 0.6908 0.1834 0.6292 0.2168 -0.2723 0.7493 1.6438 0.5186 1.153 -0.6496 0.2051 1.2482 1.2094 0.3128 -0.2418 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000020A500000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.3831 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.59 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18267025144606623799 10967382 1 18411419535378838973 10980938 120 18411984658707356199 13140716 1 18051133889046153059 13380536 305 18123481723872946612 161256 15 18198911318584243206 16945 1 18339364162023697415 193761 8 17979073778194468516 20511035 2 17682970142683544060 20588541 1 18334579052975442879 20645476 183 17680724910265238572 20711985 365 17904763280393744541 21501502 16 17979077085335000212 21524375 3 17767688617499970261 21650355 55 17036676770154904474 2334 1 17691688204787371663 23419403 2 15955465525379719192 23463225 33 18408318882908867946 23557571 272 17336471835599147974 23559900 14 16686259068920259086 2748010 2 18268431230825915021 3250762 1 17980190886487885608 34934 24 18340478989578716991 53812653 166 18342453759448399601 589210 1 17907015080386868768 7364860 26 18412266155248483103 81228 2 17619355307693562899 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 279.35 4.61 3.35 0.72 2.56 1.15 -0.04 -1.07 -0.67 -1.66 -0.37 -0.13 -0.12 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 581.297 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 160.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 5 4 6 2 3 7 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.36 10 -0.15 11 -0.15 12 0.63 13 0.28 14 0.28 15 0.28 16 0.15 17 0.15 2 -0.36 27 0.5 3 -0.36 4 -0.65 5 -0.57 6 0.08 7 0.08 8 0.08 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 12 anion 6 6 7 8 9 10 11 rings 15 0 0 0 0 0 0 0 1 1