13307260 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 8 8 8 8 7 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 2 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 20 21 21 21 22 22 23 23 24 25 9 20 7 45 19 24 48 8 13 16 7 9 10 11 8 12 14 26 19 27 13 28 29 15 20 17 30 31 32 33 15 34 35 23 18 36 37 19 38 39 21 22 40 24 22 41 42 43 44 25 46 25 47 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 6 7 9 10 11 1 1 7 2 6 8 12 1 1 8 5 7 14 26 3 1 9 1 19 6 27 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 -2.8231 1.3135 -3.3329 -4.4988 2.3068 -0.449 0.6164 1.6271 -1.7449 0.2122 -1.0778 -0.0082 1.4088 0.9439 -0.46 3.4462 -1.0464 4.3642 -2.1515 -2.4138 4.9577 5.812 -1.2321 -3.1891 -2.5813 2.361 -1.6818 -0.5076 0.555 -0.4778 0.7742 1.0453 1.9627 0.8894 1.5525 3.1407 3.9952 -0.6092 -1.4899 4.0938 5.0874 4.7542 6.1724 6.5167 0.6648 -0.8074 -3.1632 -4.7304 0.4501 2.2538 2.5133 -1.811 -0.3009 0.6134 1.1854 0.0217 1.4142 0.1995 -0.5869 1.8018 -0.7467 -1.2064 -1.492 -1.1991 2.8607 -0.6973 2.2628 -0.6555 0.6554 -0.5686 -2.5674 -1.7155 -2.6851 0.4388 2.0817 -0.2921 1.0961 1.0418 2.2822 -1.7632 -0.7976 -0.9855 -2.1111 -2.2261 -1.2432 3.7045 3.2586 -1.0495 1.2509 1.235 -0.8074 -0.7922 2.8121 -3.3127 -3.5321 -1.0442 -1.1323 -0.4186 0.543 -0.3481 -0.7576 -0.703 0.2438 0.5242 -0.909 -2.039 -0.0839 1.5083 -1.8278 1.2238 0.758 -0.6058 1.1408 0.4921 0.2996 -0.4234 0.3444 0.1896 1.1972 -0.0136 0.7974 1.2221 -1.7757 -2.7067 -2.5718 2.1419 2.1087 -1.6322 -2.7737 2.2982 1.1301 -0.3754 -1.5551 0.5987 2.0607 1.4796 1.24 -0.5477 -0.8031 0.9815 -0.8782 1.8643 1.1542 -0.9006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00CB0D7C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.8333 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 57.895 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 18265338296270172321 10863032 1 18198059188329853230 10906281 52 18131081398163294389 10948715 1 17912365325173515820 1100329 8 18411142411515995921 11315181 36 18260266348711651986 11578080 2 15983665966859260505 121448 382 17676482856750196850 12403814 3 17418088832203203134 12788726 201 18340502139188626835 13027679 85 18337667619950800889 13134695 92 18055351607197555981 13140716 1 18045232784344280043 13544653 18 18338801229435079794 14787075 74 18265047119178344758 14790565 3 17905889180122077137 15209289 33 18335140899291295219 16945 1 18114449111491718491 20510252 161 18410572868481300314 20600515 1 18337124457101779095 20775438 99 16826125245422992031 21033648 29 17560504158876814618 23227448 37 18339925913935028780 23402539 116 18411130338098675958 23419403 2 18120914338378563284 23493267 7 18271799065296707824 23557571 272 18342746204336164510 23559900 14 18189330350522371108 2748010 2 17683237328731868099 350125 39 18260546719438779373 4340502 62 18121230783543629873 5104073 3 18341322311435432178 59755656 520 18191591839549901102 70251023 43 17984678255275907783 81228 2 18196681555852049803 9709674 26 18199753553329285918 9981440 41 17630599016926595038 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 486.03 7.5 2.95 1.43 9.69 0.69 -0.36 -2.3 0.25 -3.11 1.19 -0.01 0.04 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1099.742 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 11 -0.14 13 0.27 14 0.14 15 -0.14 16 0.37 17 0.06 18 -0.19 19 0.45 2 -0.68 20 0.08 21 -0.2 22 -0.2 23 -0.15 24 0.08 25 -0.15 3 -0.57 4 -0.53 40 0.1 41 0.1 42 0.1 43 0.1 44 0.1 45 0.4 46 0.15 47 0.15 48 0.45 5 -0.81 6 0.14 7 0.28 8 0.27 9 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 cation 5 1 6 9 11 20 rings 6 11 15 20 23 24 25 rings 6 5 6 7 8 10 13 rings 6 6 7 8 11 14 15 rings 6 6 7 9 12 17 19 rings 25 4 3 1 0 0 0 0 1 9