49768507 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 17 8 7 7 7 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 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 7 9 8 9 21 9 10 15 31 32 7 13 14 10 11 12 22 16 23 17 24 18 25 19 26 16 17 27 28 20 29 20 30 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 2 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 -7.3437 -0.684 1.6034 0.5028 7.1954 -2.9642 -1.5637 3.0371 0.532 -0.8395 3.8971 3.5581 -3.9306 -3.3524 5.7992 5.2781 4.9392 -5.2849 -4.7066 -5.6729 1.3903 -1.1984 3.5044 2.9253 -3.6566 -2.6279 5.9379 5.3336 -6.0271 -4.9948 7.8195 7.5739 0.8366 0.4516 0.6659 -1.4736 -0.1263 -0.2429 -0.5882 0.4628 -0.1602 -1.7544 1.5612 -0.8311 -1.2489 1.0969 0.0716 1.3654 -1.0267 -0.9151 1.4307 0.4247 1.6622 -2.7732 2.5746 -1.7113 -2.3008 1.9073 2.2293 -2.0398 -1.7094 2.4789 0.6695 -1.0641 -0.0034 0.0023 0.0031 0.0029 -0.0058 0.0002 0.0015 0.0028 0.0031 0.0018 0.0023 0.0004 -0.001 0.0005 -0.0029 -0.0006 -0.0025 -0.0021 -0.0007 -0.002 0.0042 0.0013 0.0037 0.0002 -0.0011 0.0015 -0.001 -0.0044 -0.003 -0.0006 -0.006 -0.0073 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7683B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.4851 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 17530964687526480736 10411042 1 17906172103726729735 11315181 36 17989209261410944473 12091667 2 18413389852148313227 12107183 9 17688869739815590928 12166972 35 18409451418198064536 12236239 1 18260266369083961298 12403259 415 18410000040193139029 12916748 109 18411704270267544673 13167372 99 18341051822041214736 13533116 47 13758087255709054036 13785724 45 17762053242841938970 13968360 50 16343707599178526406 14251764 18 18334292071903549138 14251764 46 15339119039775376902 14933364 13 18409450288621061509 15183329 4 18341897376753227016 15196674 1 18410856572524697952 15716309 27 11458424643877655657 15778101 99 18341334414558572889 17844677 252 18410581711819144456 19489759 90 17894630361942456321 20281389 69 18260264148570519316 20645477 70 18271529715398243918 21150785 3 15554443011665667597 21267235 1 18409454703836833882 21279426 13 18267868268172253748 220451 1 16443060616768482098 22224240 67 14345797166583152745 23402539 116 18201433705489963117 23536379 177 18411136930931257170 23559900 14 18272364317041623440 29717793 49 17703798016077636428 300161 21 17917706933455884622 3004659 81 18408886235736563112 335352 9 18410856572561712596 34797466 226 17703798028266329557 3545911 37 18410293605401956961 38695281 34 18130788944997286343 4073 2 17968382354944098626 4214541 1 18410855477344986720 42788 4 18410855473018344934 4325135 7 18272930531797709839 4340502 62 16515685528609845698 5104073 3 18408603681831576930 542803 24 18410291423574407862 54446538 1 18410011035230178528 59755656 215 18410295774413553054 59755656 520 17967527999838802315 8209 1 18410855455833201004 9996256 80 18341893026231164743 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 392.65 18.65 1.57 0.6 1.53 0.05 0 -4.36 0.03 -0.17 0 -0.05 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 853.012 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 216.1 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 21 12 10 22 7 9 17 8 3 19 11 6 16 5 4 15 20 2 18 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.1 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 0.18 21 0.4 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.58 30 0.15 31 0.4 32 0.4 4 -0.57 5 -0.9 6 0.05 7 0.09 8 0.1 9 0.56 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 3 donor 1 5 cation 1 5 donor 3 3 4 9 cation 5 2 4 7 9 10 rings 6 6 13 14 18 19 20 rings 6 8 11 12 15 16 17 rings 20 0 0 0 0 0 0 0 1 2