58598728 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 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 8 8 7 7 6 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 7 -1 10 1 1 1 2 3 3 4 5 5 6 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 17 17 17 19 19 20 20 21 21 22 22 24 24 25 25 26 26 27 28 29 29 30 13 19 18 23 44 23 31 45 31 10 10 11 18 34 24 12 15 14 23 14 16 32 16 33 35 18 20 21 22 26 27 36 28 37 25 38 27 28 29 31 30 39 40 41 30 42 43 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 3.8021 -2.4411 1.2467 -0.8737 4.3777 6.2779 -8.7333 -7.8126 -1.5526 -7.721 -0.1868 0.7004 2.4941 2.0408 0.2665 1.6069 -3.8996 -2.5793 4.759 -5.0394 -4.026 4.6424 0.2585 -6.4319 5.6065 5.8394 -6.3056 -5.2922 6.6872 6.8035 5.4855 2.727 -0.3495 -1.8041 1.9563 -4.9634 -3.1705 3.8087 5.9347 -7.1712 -5.3531 7.449 7.6446 0.9418 4.3054 -2.1017 -2.0386 1.6099 0.8165 2.0951 3.1049 0.4281 2.3111 -0.5828 1.1286 -0.9564 -0.3358 -1.7259 -0.7206 -1.9616 -2.3464 -0.5401 -1.1166 -1.1011 -1.2999 0.7725 0.0015 0.7172 0.5657 1.0091 -1.196 -0.7471 1.3254 0.9142 -0.1883 2.1587 -0.2675 -2.4877 0.1306 -3.1288 -2.3262 1.4167 0.0479 -2.0523 -1.3687 2.3539 1.6884 -0.2624 2.3149 2.8747 0.1937 -1.5358 2.1799 2.3827 -2.2632 -1.5308 -0.1824 0.4702 0.0759 0.0606 0.1181 0.9975 0.1687 1.023 -0.7361 -0.7108 -0.5164 -0.7156 0.2238 -0.7798 -0.0616 -0.6226 1.9035 -0.134 -0.592 1.1008 -0.5886 0.1295 0.285 1.1314 -1.4745 1.7346 -1.4501 0.7519 -1.3792 -1.1296 0.1184 -1.318 1.7627 -0.8028 0.4763 0.3241 1.8145 2.7902 -2.8543 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037E254800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.4509 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.326 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10673678 19 18337680801300358606 10906281 52 17988658375762714227 11456790 92 16950831536891577640 11578080 2 16806464654983459882 11646440 116 15430037638611229814 12166972 35 18409725133254853338 12522641 24 16588293952762616056 13617811 41 16845577517319636800 14251757 52 18334576828520130077 14294032 229 18057614170236995128 15183329 4 17917998286535889273 15198563 99 15338850737009742392 15361156 5 18411697704359639087 15419008 145 17750500807549804652 15475509 35 9079118817816235718 15475509 8 16056617446633900922 1577012 14 18335702779518077438 15840311 113 18259988158287664590 16120349 18 18333445448356194429 16728300 4 9078577857673921664 16989713 51 17202188807296058631 18608769 82 18341611551777037795 19319366 153 18340480080327350262 19841028 212 11023836050508197268 20157964 124 18113617885560667562 20567600 75 13254803421027645642 20715895 44 18409168827257194686 20771845 171 17988932128034754246 21298829 104 18262520428990084724 21304304 249 10665230332391214000 21521721 280 17967253104561714923 21641784 216 17917440791201737120 22224240 67 16877662349403612595 23522609 53 18200892698815029849 23559900 14 17560503076482044723 23576562 1 17631435930296588893 24771750 20 17699845425624958288 2838139 119 17894622673845560396 3004659 81 18272087146334851758 335352 9 17703779324516971055 350125 39 18202558450557115641 3633792 109 18411426120671440980 3711267 37 18131077017755796913 397830 11 17023198178820348459 4073 2 18408605855835036715 4149490 64 18114463370515078346 4340502 62 17458341914553263138 58260988 393 16805878481451000357 6328613 192 18412545401601280321 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 581.05 22.54 2.48 1.6 23.7 0.64 -0.3 12.05 2.91 -2.04 0.96 -1.8 0.79 -3.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1277.946 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 311.1 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 22 32 25 28 18 4 31 34 14 26 15 36 29 23 8 2 12 13 33 11 24 7 16 30 37 17 19 35 3 20 9 5 27 6 10 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.17 10 0.91 11 0.12 12 0.09 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.09 18 0.54 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.63 24 0.13 25 0.09 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.63 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 45 0.5 5 -0.65 6 -0.57 7 -0.52 8 -0.52 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 1 9 donor 3 3 4 23 anion 3 5 6 31 anion 6 11 12 13 14 15 16 rings 6 17 20 21 24 27 28 rings 6 19 22 25 26 29 30 rings 31 0 0 0 0 0 0 0 1 5