5388962 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 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 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 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 15 15 15 16 16 16 17 17 17 18 18 18 20 20 21 21 22 22 23 23 23 24 24 25 25 26 27 27 27 12 14 45 14 19 23 19 8 11 12 13 15 37 9 14 28 10 29 30 11 31 32 33 34 13 17 35 16 19 36 18 38 39 40 41 42 20 43 44 21 22 24 46 25 47 27 48 49 26 50 26 51 52 53 54 55 2 1 1 2 1 1 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 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 8 6 9 14 28 1 1 13 7 17 12 35 2 1 15 7 16 19 36 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 48 49 50 51 52 53 54 55 -1.4521 -4.5034 -5.0585 -0.2046 0.9804 -3.0116 0.062 -3.5811 -4.386 -4.8079 -3.6123 -1.9328 -1.3582 -4.4593 0.7218 2.2212 -2.0458 2.9929 0.5387 4.4458 4.8163 5.388 -0.4685 6.1603 6.732 7.118 -1.2956 -2.776 -5.246 -3.7435 -5.0451 -5.6944 -2.8816 -3.9035 -1.5083 0.3211 0.498 2.3331 2.7016 -1.9121 -3.1243 -1.6445 2.9276 2.5089 -5.075 4.0776 5.0967 -1.014 0.4808 6.461 7.4778 8.1644 -0.7889 -2.2593 -1.477 -1.8773 -2.7213 -1.9835 1.8301 2.3888 -0.1865 -0.3737 -0.6733 0.5019 1.2547 1.0858 -0.8014 -0.0689 -1.8399 0.0526 -0.2856 -0.523 0.1041 1.5565 -0.2982 -1.5422 0.5818 3.2158 -1.9147 0.2092 -1.0392 3.3475 -0.9932 0.2009 1.1408 2.3048 0.7818 1.8814 1.081 1.0103 -0.4313 0.0682 -1.3669 0.1976 -1.5988 -0.3403 0.0025 1.1875 -0.3492 -3.4924 -2.2321 1.5551 3.6407 3.7484 -2.8869 0.8906 -1.3294 2.8736 2.8466 4.3993 -0.3731 1.8223 -0.2618 0.5076 -1.3889 -0.1166 -1.9552 1.133 1.6758 0.4163 -0.5089 -0.7328 -1.9189 0.7935 -0.727 -0.7405 -3.1908 0.5282 -0.6073 0.5037 0.9921 -0.0073 0.7493 0.9692 -0.0303 0.458 2.0104 1.8032 2.282 2.2909 0.6085 -0.0225 -0.343 -1.5615 -1.8475 0.1693 -2.764 -0.9011 -1.603 -3.3563 -3.1575 -4.0644 0.6908 1.4033 1.6198 1.3902 -0.392 -0.1006 0.8744 1.3488 -0.429 0.4398 2.8574 1.8931 2.2489 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00523AA200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.0411 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.727 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 15574710279441193893 11045515 52 17240758450800068292 11089746 13 12967125004783562750 12422481 6 17775573000898261556 12596602 18 18333734624251445434 12633257 1 17913796035358258595 12788726 201 18201447960856183888 13103583 49 18410302401648005907 13782708 43 16226320423132226106 14251764 30 18113334219876388010 14674994 50 16879091765684555954 15183329 4 11815898942547956978 17349148 13 13190343427221791710 17780758 139 18409164394144076578 17980427 23 15410325688965049129 1813 80 18334021592459861388 19319366 153 17547021083376531109 19958102 18 11819271119114824192 21033648 29 16343439340106438787 22182313 1 17345484673997735940 22950370 63 18186519908612503286 23559900 14 17896314908561942365 2838139 119 12103851146326228498 392239 28 18412554192739926866 4015057 19 14779564399783096556 4409770 3 18262791844873910573 484985 159 17897154728601649234 497634 4 18040998397962455460 5104073 3 18339654437510068169 5283173 99 7853274420610605126 6009941 240 18187079521117963709 7226269 152 18341047398573293337 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 516.34 15.02 2.85 1.99 23.18 1.91 -1.04 -7.57 6.6 -2.56 1.41 -2.04 -0.31 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1064.32 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 15 7 31 32 27 12 13 26 5 34 20 22 6 25 16 3 24 23 11 29 2 19 28 17 9 4 30 21 8 18 33 14 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 11 0.3 12 0.57 13 0.33 14 0.66 15 0.33 18 0.14 19 0.66 2 -0.65 20 -0.14 21 -0.15 22 -0.15 23 0.28 24 -0.15 25 -0.15 26 -0.15 3 -0.57 37 0.36 4 -0.43 45 0.5 46 0.15 47 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.66 7 -0.9 8 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 cation 1 7 donor 3 2 3 14 anion 5 6 8 9 10 11 rings 6 20 21 22 24 25 26 rings 27 3 3 0 0 0 0 0 1 1