10694761 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 20 20 21 22 22 23 23 23 24 24 24 25 25 26 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 10 13 13 20 17 20 19 27 19 21 48 31 32 31 11 12 19 15 18 12 13 33 15 34 14 16 17 35 36 37 18 21 38 39 22 23 24 25 26 40 41 42 43 44 45 46 26 47 31 28 29 30 49 50 51 52 53 54 55 56 57 58 59 60 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 9 12 13 33 1 1 12 9 15 11 34 2 1 13 1 11 2 14 2 1 14 13 17 16 35 2 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 -1.8861 -3.5872 -3.4291 0.6513 -0.8816 0.6821 4.967 4.4761 -0.5306 -0.5286 -1.8519 -0.9497 -2.176 -1.3897 -0.3466 0.057 -2.0472 0.4438 -0.3105 -4.139 1.012 1.782 -5.5246 -4.3293 2.3394 2.7234 0.9868 -0.269 2.0623 1.5171 4.1106 6.3658 -2.6484 -1.109 -1.4275 -0.872 0.7044 -1.9135 -1.6006 2.0833 -6.1537 -6.0374 -5.4344 -3.3804 -4.8495 -4.8976 3.0646 1.4737 -0.9773 -0.0019 -0.8124 2.9458 1.7004 2.3738 2.2351 2.0301 0.7485 6.678 6.5853 6.9132 -1.4624 -0.4069 -1.7069 2.9416 3.7735 -0.92 -1.4921 -2.8189 1.4892 -1.3327 0.9309 1.0208 -0.4524 -0.7948 -0.2424 -1.1627 -1.9577 -1.428 2.8258 -1.4674 -1.2081 -1.7292 -0.971 -2.7493 -1.5183 -1.7784 4.2778 4.9542 4.1857 5.0228 -2.0952 -1.7275 1.6565 1.7859 0.0933 -0.5082 -0.0853 -2.9149 -2.0851 -1.9272 -0.7386 -1.7057 -0.0499 -3.1948 -3.5144 -2.5503 -1.5583 -0.9961 5.286 5.8559 4.2844 3.6571 3.6102 5.1747 4.406 5.9428 5.3359 -1.3558 -2.7949 -1.1835 -1.4559 -0.1952 1.7984 0.3028 -1.192 2.8617 0.5428 -1.2732 -0.9337 -1.8021 -1.0368 -2.2187 -0.4635 0.8389 -2.7654 0.5473 1.5927 -0.7831 -0.6613 0.584 1.5709 -1.0644 1.0129 -0.2345 1.2782 -0.036 0.6925 1.2403 1.7728 -0.5316 -0.3374 0.3487 -0.9278 -2.9655 1.485 -3.6902 -3.0331 1.0755 2.5842 -2.0909 0.1467 1.6432 1.6014 -0.5436 0.3523 -1.1494 2.0878 3.4214 0.477 1.8045 1.917 1.3968 2.6326 2.1242 -1.0846 -0.2267 -1.2425 -0.6317 0.4454 1.1228 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A3306900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 130.8741 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.976 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10291535 26 18194393395705125250 10764073 3 16810341558663254237 1100329 8 18264497174360113089 11582403 64 17266962256493895197 12156800 1 17057279607845842752 12293681 160 17687437110925718597 12293681 4 18123183502834378128 12741549 16 18131347488524479523 12788726 201 18045214938749461451 133893 2 17978761808870679399 13540713 4 17751921570078580315 14395042 70 18051439519283252169 14713325 29 17910117910885508318 14787075 74 18040723614201991486 14955137 171 18412546543582565670 15064986 96 17974000949097333689 15131766 46 17345172571851363266 17980427 23 17916883339328057377 17980427 26 17909551992962045053 1813 80 18129958818070901990 19930381 70 17980179096982025780 20101258 96 18341603790010764206 20600515 1 18189640279531038399 21304253 13 18411705357463911577 23419403 2 18115289194394485863 23559900 14 17604998194607853927 3493558 16 18131362920284049209 35225 105 17611750003076318969 394222 165 17556606531600345807 4017518 198 17401771221313496476 469060 322 18339091371803214778 5171179 24 18336814394922998837 5895379 119 17628392340508801161 6287921 2 17982998235630696026 6442390 28 17044032494217387697 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 601.63 8.05 6.14 2.16 2.09 12.21 -0.18 -9.99 2.16 5.51 1.11 -0.37 -0.04 1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1311.466 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 326.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 20 16 13 15 10 18 4 22 6 9 19 8 14 12 21 7 17 11 3 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.26 10 -0.49 11 -0.05 12 -0.05 13 0.65 14 0.14 15 0.46 16 -0.14 17 0.28 18 0.1 19 0.78 2 -0.56 20 0.56 21 0.08 22 -0.15 25 -0.15 26 0.09 27 0.28 3 -0.56 31 0.63 32 0.28 33 0.1 34 0.1 4 -0.43 40 0.15 47 0.15 48 0.45 5 -0.57 6 -0.53 7 -0.43 8 -0.57 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 8 acceptor 3 20 23 24 hydrophobe 4 27 28 29 30 hydrophobe 6 1 10 13 14 16 18 rings 6 16 18 21 22 25 26 rings 6 2 3 13 14 17 20 rings 7 1 9 10 11 12 13 15 rings 32 4 4 0 0 0 0 0 1 3