66899820 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 8 8 8 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 6 -1 10 1 1 1 2 2 3 3 4 5 6 7 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 19 20 21 21 22 25 26 26 27 27 11 14 23 36 24 37 23 24 10 10 25 12 25 34 20 15 16 13 17 15 23 19 21 28 17 29 30 19 20 24 31 22 22 32 33 26 27 35 38 39 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 -0.6421 0.9085 -2.0486 3.1552 -4.3031 -5.4842 -6.3252 5.4046 4.1675 -5.3882 0.5361 2.95 1.9269 -1.8131 0.72 1.5593 2.7661 -3.1369 -1.9567 -4.1737 -2.85 -4.0302 2.0875 -3.2517 5.2846 6.3916 7.5458 -0.0652 1.42 3.5029 -1.1606 -2.7432 -4.8295 4.2422 6.2511 1.0248 -2.1336 8.3444 7.7299 -2.3861 1.8144 1.9331 1.5575 1.7706 1.541 0.2468 -0.7485 0.3801 0.579 -1.7045 -0.306 0.0714 -1.6473 -0.6279 -2.082 -1.3824 0.202 -0.5411 -0.1611 -2.0105 -1.2673 1.1909 1.3503 0.1289 1.0881 1.0107 -0.3621 -2.9198 -1.7404 -0.2866 -2.8712 -1.5628 1.1567 1.852 2.5661 2.7044 1.7135 0.2639 0.1253 2.1754 -1.8086 2.4058 -2.0477 1.0302 -0.5309 -1.5533 0.0996 0.2324 0.1236 0.119 0.9889 0.1476 0.9911 -0.7463 -0.7486 -0.6678 -0.6898 0.1918 1.0072 1.0294 1.9086 -1.5592 -0.7063 -0.4238 -1.0936 1.695 -1.4242 -1.4527 -1.3854 1.6616 1.7047 0.7515 0.3331 2.7948 -2.4088 -0.88 -1.8578 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FCCF6C00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.3328 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 10 15 17603309253845881790 10165383 225 18410860958082205963 10366900 7 18410282619482392307 10759866 29 17822280233244625602 11497681 19 17200506618449989767 11595378 159 16660352662932663213 12166972 35 14764338358260815585 12236239 1 15936406736847534883 12403259 415 18200593725761682138 12596602 18 15791731893084378609 13402501 40 18412546521917682199 13540713 4 17486485186387641170 13631057 29 15213873768965990403 13726171 33 17896036559557708332 13911987 19 17988655116198788126 13947920 24 18334857195248098468 14341114 328 15936410039582134708 14347329 18 18334285436274347200 14931854 50 17988082192946267785 15183329 4 16845299328087638710 18608769 82 18339368564882640899 18769570 83 17821725062020633996 19377110 9 15791724226546805760 20511986 3 15357964643384840461 21033648 29 18341325708369479970 21756936 100 17458624566387390138 21792961 116 18341906182000958810 221357 26 17846497010958379209 22224240 67 13551473704680047688 22393880 68 17917422189861856006 23536364 44 17915749678304839412 23559900 14 18272087244343074657 3004659 81 13830127291482922878 3009799 131 17489872648689710114 3524813 1 18411128130806979177 392239 28 15358283548812020885 4098825 35 18041000627367187618 4340502 62 14345796054666397984 508706 21 18267291213330350503 5252454 2 18409721842550625883 5718773 13 9367051238943849505 574716 61 16343127134601782441 58260988 393 16226333621050112773 7808743 9 18113053843915322447 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 498.73 15.14 2.2 1.8 10.81 0.3 -0.67 -7.12 4.3 -1.32 0.22 0.54 -1.08 1.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1080.685 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 8 10 1 7 9 11 5 14 13 15 4 3 12 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.17 10 0.91 11 0.08 12 0.12 13 0.09 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.65 20 0.13 21 -0.15 22 -0.15 23 0.63 24 0.63 25 0.62 26 -0.14 27 -0.3 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.5 37 0.5 38 0.15 39 0.15 4 -0.57 5 -0.57 6 -0.52 7 -0.52 8 -0.57 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 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 acceptor 1 9 donor 3 2 4 23 anion 3 3 5 24 anion 6 11 12 13 15 16 17 rings 6 14 18 19 20 21 22 rings 27 0 0 0 0 0 0 0 1 5