69677226 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 8 8 8 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 17 19 19 19 19 21 21 21 22 22 22 13 14 11 29 12 30 15 32 18 20 8 14 16 17 16 17 18 20 33 12 13 23 14 24 15 25 26 27 28 31 18 20 21 34 35 22 36 37 38 39 40 1 1 1 1 1 1 1 1 2 2 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 1 11 2 13 12 23 2 1 12 3 11 14 24 1 1 13 1 15 11 25 2 1 14 1 12 7 26 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 -3.2518 -5.803 -3.8003 -3.4142 1.785 4.5769 -1.3694 -0.5075 0.7959 3.1952 -4.8095 -3.5429 -4.3375 -2.8716 -3.816 -0.531 0.7773 1.9093 5.5794 4.424 6.9352 8.0766 -5.2471 -2.9241 -5.1112 -3.1981 -4.5948 -2.9426 -6.5717 -2.9464 -0.8793 -3.0896 3.2174 5.4405 5.5319 6.9852 7.0602 8.0748 9.038 7.9994 -0.5114 0.8732 2.2928 -3.2297 -1.6767 -1.68 0.9434 -0.0542 1.6808 0.1611 0.1246 0.9398 -1.0286 0.791 -2.212 1.9713 0.3922 -0.4417 0.5001 -0.4806 -0.1747 0.8191 -0.1858 0.5038 -1.3651 1.5501 -2.6123 -1.9366 0.2905 2.757 2.9732 -3.974 1.1633 1.2771 0.98 -0.6475 -0.9739 1.2811 0.3144 1.6135 -1.0264 -0.0493 1.1421 -0.3219 0.2074 0.3514 -0.4727 -0.2242 -0.4813 -0.0354 0.6507 0.8238 -0.2256 -0.5365 0.5781 -0.6206 -0.2312 0.0019 0.0338 0.1378 0.2193 0.0788 1.6042 1.6175 -0.9248 -1.2575 1.2345 1.1778 -0.1731 1.1647 -0.8368 0.213 -0.2116 0.7951 -0.9511 1.2075 -0.521 -0.9136 0.2167 0.8281 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042730AA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.8323 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 78.891 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17561072584665676587 10968037 39 18410571782376566933 11045977 3 18059850701050870456 11315181 36 18130787871692636073 12091667 2 16732699446141179404 12616971 3 17095251336494754174 12838862 33 18262501646764996893 13288520 33 18334857234023499893 13631057 29 18339076102931291419 13740256 8 18335420209609555348 13911882 115 18131079225194692622 14251732 16 18411417350163696912 14765038 42 18338248071806549555 14849402 71 18270121352831098392 15537594 2 17894347761278515963 15716309 27 18040996233282912368 17093844 174 18335416876572768801 17780758 139 18413109472351177609 17844677 252 17489870462129662344 1813 80 17604443898358900261 19377110 9 18187638069209851200 20281389 69 11024104348461660082 21236236 1 18409449223633046842 21267235 1 18335143150350212139 220451 1 18259988150415271074 23035841 295 18335420153928045762 23402539 116 16225762999968258236 23466295 7 16952550223715697755 23559900 14 18341604962627039737 23622692 118 18197493133595384999 335352 9 18408600375598243685 4073 2 18408328791726058850 4325135 7 18187083953787905596 474229 33 18334856126127964510 5104073 3 18413106194874542856 559249 180 18334856126402115223 5758199 1 18409168814567328840 59682541 35 18187086195787480872 67856867 119 18189057649969044516 7062679 117 18408885157114436678 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 397.61 17.29 2.21 0.81 29.04 1.04 -0.05 0.43 -2.42 -2.82 -0.07 -0.64 -0.15 -0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 817.655 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 228.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 61 20 82 80 8 41 40 114 3 100 91 112 23 95 108 63 2 66 78 77 89 30 86 65 76 4 45 92 70 113 9 13 48 118 69 36 101 42 10 110 15 117 103 105 18 7 115 106 6 62 50 58 68 97 32 34 75 90 109 44 52 93 12 17 111 37 46 73 39 22 25 38 85 31 51 107 94 28 116 43 71 11 83 53 19 99 87 16 49 14 74 81 54 55 104 64 57 24 47 96 35 33 60 26 102 79 29 5 72 88 21 27 84 98 56 59 67 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.56 10 -0.49 11 0.28 12 0.28 13 0.28 14 0.54 15 0.28 16 0.04 17 0.43 18 0.72 19 0.06 2 -0.68 20 0.57 29 0.4 3 -0.68 30 0.4 31 0.15 32 0.4 33 0.37 4 -0.68 5 -0.57 6 -0.57 7 0.31 8 -0.71 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 10 donor 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 7 9 16 cation 3 8 9 17 cation 5 1 11 12 13 14 rings 5 7 8 9 16 17 rings 22 4 4 0 0 0 0 0 1 3