24818225 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 17 9 9 9 9 8 8 7 7 7 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 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 27 27 28 28 24 26 26 26 29 13 14 11 12 15 13 16 39 14 17 40 13 30 31 14 32 33 34 35 36 18 37 38 19 21 22 23 20 41 24 26 25 42 27 43 28 44 25 45 29 46 29 47 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 2 1 2 1 1 1 2 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 40 41 42 43 44 45 46 47 4.4523 2.9948 4.5396 4.0857 3.3757 -5.0218 -2.2314 -3.749 -2.7575 -1.133 -4.349 -3.4735 -4.1101 -2.2245 -4.6206 -2.2527 0.2026 -0.7519 1.1775 2.4935 0.5437 -0.0581 -0.0511 2.8346 1.8596 3.5084 1.3361 1.3431 2.0368 -3.8838 -5.4233 -4.3134 -3.2663 -4.8118 -4.1386 -5.584 -2.6558 -2.6607 -2.0876 -1.2993 0.9004 -0.1534 -0.5928 -0.5803 2.1106 1.8769 1.8893 1.7468 0.0369 1.3453 -0.5219 -2.8794 -1.8924 3.1664 1.0041 -1.3763 1.9977 0.4276 2.4294 -1.0684 2.591 0.812 -2.7302 1.9331 -2.7704 1.2944 1.2308 2.5081 -2.7561 -2.8213 1.8058 2.4445 0.5377 -2.7929 -2.8582 -2.844 0.8017 0.6331 2.9573 2.9286 -0.2515 1.1942 1.3215 -3.2711 -3.2234 -0.6116 1.5515 0.8483 3.0186 -2.7131 -2.8304 2.8971 -2.7792 -2.8964 1.5397 -2.2948 -1.5166 -0.4987 0.2632 0.3148 1.2758 -0.8521 0.3216 -0.4388 0.3425 -0.6569 0.334 0.1922 -2.0134 0.2838 0.0253 0.2781 -0.7411 -0.2832 1.2495 -0.9319 1.4832 0.9409 1.7074 -1.1339 -0.937 1.4782 0.268 1.2637 0.4219 -0.1892 -1.6128 -2.1935 -2.9203 -1.8961 1.1484 -0.6067 0.3283 -1.3384 -1.6931 1.8985 -1.8771 2.4323 2.6635 -1.8787 2.416 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017AB23100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.9595 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 17763750892603758713 11513181 2 17842271467582947959 11578080 2 17313937499395424807 12156800 1 16191928982624449515 12422481 6 18118375450719922594 12553582 1 16752406310593709607 12788726 201 18047194334731561704 13122387 1 17113815190064788083 13140716 1 17979069714912605785 13402501 40 18268718375449664983 13617811 41 18186798085398021765 14251757 17 18201730581976907794 14251757 5 17901401300417180500 14725015 67 17760071209765366483 14931854 50 18338519629634942303 17093844 170 18410292557741387616 17138139 8 18343008982934958492 18336668 15 17899416385761040910 20764821 26 18267582588216994109 20905425 154 18411424977377021575 21421861 104 17549280133163388984 23559900 14 18410570699549774108 238918 7 18270675493246633538 27425 322 16733559221358819741 3052486 1 18261667186117066520 3298306 158 18337098043131886789 338550 245 18260546715022278346 445580 102 18340209600840729663 463206 1 18051979116977316568 5047190 48 17260177221378343624 508706 21 18191866936574595503 5265222 85 18119248617329073064 56638632 33 17611733514511974218 59755656 215 18336543923942787047 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 542.9 8.83 5.02 1.64 3.8 2.3 -0.31 -2.52 -1.61 -0.1 1.45 -0.9 -0.31 1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1136.907 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.1 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 29 38 59 18 34 13 49 12 61 23 21 24 5 26 14 9 68 42 52 65 33 39 31 7 55 46 50 16 66 56 19 35 10 63 41 40 28 51 45 57 30 48 15 8 6 47 43 44 22 25 27 20 36 32 37 11 58 4 3 64 60 62 54 53 67 2 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.18 10 -0.55 11 0.33 12 0.33 13 0.57 14 0.57 15 0.27 16 0.44 17 0.12 18 -0.14 19 -0.15 2 -0.34 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 1.16 27 -0.15 28 -0.15 29 0.19 3 -0.34 39 0.37 4 -0.34 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.19 6 -0.57 7 -0.57 8 -0.81 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 10 donor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 6 17 19 20 21 24 25 rings 6 18 22 23 27 28 29 rings 29 0 0 0 0 0 0 0 1 4