69042740 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 33 34 35 8 8 7 7 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 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 18 19 19 21 14 20 5 6 9 20 34 35 8 11 7 14 8 10 22 12 23 15 16 13 24 13 17 25 20 18 26 19 27 28 29 30 21 31 21 32 33 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 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 33 34 35 0.2105 -2.0696 1.6662 -0.4143 1.7186 0.3451 -0.4389 0.4265 2.8039 -1.8742 3.0057 4.0233 4.1074 -0.0937 -2.608 -2.5344 5.3015 -4.0023 -3.9286 -0.9824 -4.6625 0.1435 2.6672 3.0891 5.0919 -2.1111 -1.9829 5.9183 5.8728 5.122 -4.5739 -4.4428 -5.7481 0.5071 -0.9031 -2.2884 -2.7151 0.1442 -2.4065 1.5189 -0.2328 0.8918 1.9979 -0.6589 0.874 2.1155 -0.0987 1.3452 -1.584 1.3148 0.4163 -0.8696 1.2981 0.3995 -2.3026 0.8405 3.0327 -1.7228 3.1856 1.7934 1.6721 0.0765 -0.5096 -0.7635 -1.9383 1.6406 0.0447 0.8275 -2.0363 -2.867 1.3793 -0.2352 0.0995 -1.8461 -0.1001 0.1882 0.0463 -0.1355 0.1858 0.0872 -0.2196 0.0732 -0.1372 0.3961 -1.014 1.2274 0.1515 -0.9749 1.2666 -0.6039 0.1653 -0.2762 0.3392 -0.3761 -0.2274 -1.9129 2.1009 0.9819 -0.7768 0.3104 -1.8326 2.155 0.1959 -2.0567 -2.6066 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041D823400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.109 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.624 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10922049 32 18334860502192866705 10967382 1 18409448046922387664 11578080 2 17272561995919984234 12035759 4 18266716121947553863 12236239 1 17703506619426148665 12422481 6 18125470689496266627 12592029 89 18261673675385220899 12715332 25 18342737412216096342 13140716 1 18339640148459510920 13464514 151 17755010904966841397 13583140 156 17748827405900342993 13862211 1 18336823092136814570 14251751 93 18261387871150040883 14790565 3 18338524032009068704 15099037 51 18409167675810164468 15196674 1 18336829783384527896 15309172 13 18411142420131810273 16752209 62 18128521850846880967 16945 1 18342181025036136756 17349148 13 18060701671759061376 17980427 23 17971463255767180844 18186145 218 18342181059227342868 19591789 44 18335702766775853235 200 152 18343298132944899729 20261772 1 18336836384801912169 204376 136 18411704283447741753 20602899 9 17131841979376032558 20645477 70 18267295444421594677 21033648 29 18335686239795140712 21501502 16 18266742578956295484 21524375 3 18411140233829718473 23184049 59 18408891723971888656 23227448 37 18335984263185053030 2334 1 18193838373892021504 23402539 116 17989202616421700176 23558518 356 17609775666845495256 23559900 14 17095805404350234224 25147074 1 18263920115755083364 335352 9 18409729530752621460 34934 24 18336261327847678472 350125 39 18195251233285281585 3759504 43 17603874407418427402 404807 14 15045018143426034734 4340502 62 18200893803080164521 5104073 3 18338794632660446840 6138700 20 18120375359413249226 633830 44 18130240254535351029 69090 78 18412544327247507192 7164475 11 18052811734915621334 81228 2 17760073412951252441 8272917 22 18126850396363632541 9981440 41 15835313415694657217 9999458 23 18040157301209815548 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 410.47 8.51 2.65 1.09 2.99 1.53 0.08 -2.55 -0.51 -0.04 0.57 -0.87 0.37 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 909.877 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 221 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 17 15 12 9 16 20 4 18 10 19 13 5 11 2 14 6 3 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 0.05 11 -0.11 12 -0.14 13 -0.15 14 0.65 15 -0.15 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.57 20 0.63 21 -0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 0.33 31 0.15 32 0.15 33 0.15 34 0.37 35 0.37 4 -0.8 5 -0.2 6 -0.24 7 -0.05 8 -0.15 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 5 3 5 6 7 8 rings 6 10 15 16 18 19 21 rings 6 3 5 9 11 12 13 rings 21 0 0 0 0 0 0 0 1 2