9142 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 31 32 6 6 6 6 6 6 6 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 1 1 2 2 2 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 4 6 7 3 5 8 4 9 11 6 10 12 13 14 15 16 17 21 18 22 19 23 20 24 20 25 19 26 18 27 17 28 29 30 31 32 1 1 2 1 1 2 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 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 31 32 -1.419 1.419 0.716 -0.716 0.7159 -0.716 -2.849 2.8491 1.4911 1.491 -1.491 -1.4911 -3.5596 -3.5595 3.5596 3.5596 2.8838 2.8837 -2.8837 -2.8839 1.025 1.0249 -1.0249 -1.025 -4.6474 -4.6474 4.6475 4.6476 3.4361 3.436 -3.436 -3.4363 0 0 1.2339 1.234 -1.234 -1.234 0 0 2.4215 -2.4216 2.4215 -2.4216 -1.2015 1.2018 -1.2016 1.2016 2.4085 -2.4085 2.4086 -2.4086 3.4031 -3.4032 3.4031 -3.4033 -1.2106 1.2109 -1.2107 1.2106 3.3435 -3.3436 3.3437 -3.3436 0 0 0.0001 0 -0.0001 0.0001 -0.0002 0 0.0002 -0.0003 0 0.0004 -0.0001 -0.0003 -0.0001 0 0.0001 -0.0002 -0.0001 0.0003 0.0004 -0.0005 0.0001 0.0006 -0.0001 -0.0004 0 0 0.0001 -0.0003 -0.0001 0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000023B600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 79.3565 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 15816782797324791431 10608611 8 18410854360616553506 10616163 171 18339082695505097998 10693767 8 17191761811731860279 10863032 1 18411981360035095397 10967382 1 18338517550754842532 1100329 8 18194682553460326688 11578080 2 17273957194734842075 11680986 33 18410856538164966120 12553582 1 18410859862469698671 13140716 1 18410855498782867851 14178342 30 18338784663835870880 14223421 5 18410856593999527946 14790565 3 17327478311514709765 15196674 1 18410855460128161793 15375462 6 18338799038626920255 15442244 35 18338515244594833458 15536298 74 18342457041135606020 16945 1 18410856563934756870 17492 89 18410011048115561267 193761 8 18410856563934756871 19591789 44 18410578378903144355 20028762 73 16759456361824675310 20510252 161 18054795253966196704 20905425 154 18341900743817618118 21267235 1 18410582781245064486 21421861 104 18260826016197249610 21501502 16 18410575088958046212 221490 88 18409456881707227258 23184049 29 18411420600578292182 2334 1 17978229696529170438 23366157 5 18113618989219335638 23463225 33 18409729607545093724 23558518 356 18260832622088766553 23559900 14 18341607097388978024 238 59 17105053267945267613 2748010 2 18050567644562645533 335352 9 18266741277074653630 350125 39 18410017636568058041 43471831 8 18264765648248532266 5104073 3 18410856559639790544 589210 1 18410575084663078912 7097593 13 17970893471792713594 7364860 26 18412826884898744320 74978 22 18338797810255659020 7832392 63 18339359648018434914 8809292 202 18335706005133637179 9709674 26 18412266120720245158 9981440 41 18046624779339888456 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 411.59 6.37 3.54 0.62 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 969.661 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 184.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 9 -0.15 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 5 6 1 2 3 4 5 6 rings 6 1 4 7 11 14 19 rings 6 1 6 7 12 13 20 rings 6 2 3 8 9 16 17 rings 6 2 5 8 10 15 18 rings 20 0 0 0 0 0 0 0 1 1