189875 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 8 8 8 7 7 7 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 1 1 2 -1 6 1 1 2 3 4 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 14 14 15 16 16 17 17 17 19 19 20 21 22 22 22 18 6 6 15 18 22 13 17 20 8 9 25 26 10 23 24 11 27 28 12 13 12 29 30 31 14 15 16 19 20 32 18 33 34 21 35 21 36 37 38 39 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 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 31 32 33 34 35 36 37 38 39 -1.57 -2.0512 -0.0647 -1.9533 0.6111 -1.1367 3.4512 2.0376 4.4838 1.983 4.4551 3.0657 0.6765 -0.4845 -1.694 -0.3174 -0.6987 -1.429 -2.6785 -1.3203 -2.4958 -2.8699 1.7205 1.3756 3.4926 3.696 5.4871 4.2779 4.991 4.9895 2.9906 0.5961 -0.5829 -1.2631 -3.6301 -3.302 -2.7381 -3.9 -2.6807 4.1732 -4.412 -4.0032 1.9416 2.0943 -3.6132 -0.4835 -0.378 -0.7114 0.4725 0.4168 0.8465 0.9448 0.0565 0.5434 -1.3199 2.5486 2.971 -0.4021 -2.2263 -1.7686 2.3089 -1.4023 0.0216 -1.3 0.4394 -0.7881 -1.6685 1.2897 0.0889 1.4743 -1.6683 3.4231 1.808 -0.0946 -2.4419 3.3566 2.1828 1.6929 0.0415 0.0833 0.9235 -0.5094 1.1113 0.4005 -1.7489 -1.169 -0.6478 0.0641 0.3871 0.7613 0.5286 0.2509 -0.29 0.491 1.5303 0.2813 -0.6426 0.1598 -0.4176 -1.5892 -0.9563 -1.9466 -2.4788 -2.2903 -1.0816 -0.1516 -0.0044 1.286 1.6449 0.9694 2.18 2.1078 -1.0693 -0.6979 -1.876 -1.2417 -2.474 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002E5B300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.8965 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.69 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 17986645200364309887 11582403 64 16620886784271041704 11640471 11 17603304830488808244 121448 382 18270112397153599800 12173636 292 18265616481075185084 12553582 1 18050022269942986242 12714826 92 18261966252741621594 12730499 353 17618800058886607281 12788726 201 18261958543586860602 13140716 1 18196937892485410466 133893 2 17250051320692054881 14181834 199 17323224923131801549 14251757 5 18337689597509561854 14790565 3 18411144610871729489 15415430 2 18413672413282140950 15463212 79 18187087217936773908 16752209 62 18334847312279962890 167882 2 17326898370053233764 16945 1 18334574676308809636 18785283 64 17111867967815415289 19591789 44 18196663886662575219 20510252 161 18412824676895424120 20600515 1 18269287922356944821 20645477 70 16752956066582567415 21330990 113 18192739802946577337 21452121 199 17830733523378211070 21665056 4 18266468607071147174 23419403 2 17487036006804487241 23557571 272 18342177821259806260 23558518 356 18130516223680499568 23559900 14 17474660032776663643 25147074 1 17193177982682840405 2748010 2 17912346929897373416 3084891 72 18411410705163818979 5282940 2 17618225000923616134 81228 2 18271541860958842256 8809292 202 18342740723762514548 9709674 26 18272936016539563886 9981440 41 18120363268309990088 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 420.2 5.87 4.88 1.26 7.57 3.6 0.27 -1.03 2.08 -5.15 -1.37 0.26 -0.41 0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 908.451 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 -0.12 11 0.14 12 -0.29 13 0.35 14 0.09 15 0.12 16 -0.15 17 0.31 18 0.57 19 -0.15 2 -0.52 20 0.13 21 -0.15 22 0.3 3 -0.52 31 0.15 32 0.15 35 0.15 36 0.15 4 -0.48 5 -0.7 6 0.91 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 5 acceptor 6 14 15 16 19 20 21 rings 6 7 8 9 10 11 12 rings 7 4 5 13 14 15 17 18 rings 22 0 0 0 0 0 0 0 1 1