46891216 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 9 9 8 7 7 7 7 6 6 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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 14 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 31 13 10 11 13 13 16 44 12 20 17 25 9 10 12 32 11 33 34 35 36 37 38 17 15 18 19 39 16 40 41 42 43 45 21 23 22 24 25 46 26 47 27 48 28 49 29 50 51 30 52 31 53 30 54 31 55 1 1 2 1 1 1 1 1 1 2 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 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 8 9 10 12 32 3 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 2.9307 5.1451 -1.0738 -2.6272 -0.4744 -3.3879 -5.646 -4.7434 -4.5774 -3.6846 -3.0786 -4.6159 -1.3692 1.8854 1.9258 0.8779 -5.725 2.1673 2.7653 -3.3089 1.5922 2.4144 3.0002 3.92 -4.418 1.8502 3.218 3.2583 4.7237 2.6833 4.3727 -5.7339 -5.1037 -4.9613 -4.0808 -3.2873 -2.5502 -2.8566 0.8509 1.7433 2.9077 0.9739 1.0338 -0.7682 -6.7158 -2.3223 0.9307 1.5131 3.4893 4.24 -4.3535 1.4002 2.9439 3.9109 5.6252 4.055 -4.5002 2.6806 1.1246 1.1486 -0.8381 -2.2619 0.4803 -0.0953 1.5897 -0.0073 -0.5992 1.7223 0.0437 0.5618 1.6313 -1.2985 1.1249 -1.1829 -1.8014 1.0424 -2.1221 2.1971 -1.3644 -2.5007 2.0319 -3.2429 3.1867 -2.4853 3.1041 -3.4245 0.9382 0.5515 -1.1125 2.5135 1.8217 -0.9019 0.1537 -0.2945 -0.2903 0.9542 1.9147 2.541 0.3785 -1.115 -1.9938 0.222 -2.0039 2.2913 -0.6502 -3.2747 1.9697 -3.9757 4.0191 -2.6253 -3.0837 -0.086 0.7627 1.459 2.3781 -0.9761 -1.8363 0.5864 2.0009 0.5688 2.2634 -0.4745 1.4819 0.759 2.2221 2.5387 -0.897 -0.2765 0.5311 -1.9153 -1.5447 -0.4387 0.0431 1.2922 -2.3379 -2.4932 -0.6471 -0.9053 1.0839 -2.1734 0.1143 0.4698 2.7146 2.1259 1.0069 -0.4244 1.9171 3.3223 0.5972 2.8929 2.5063 3.5931 1.9531 2.9678 -0.4984 -2.3184 -1.8076 -1.0333 1.006 2.0429 -3.0926 -3.4796 -1.4003 -0.6591 1.6732 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CB80D000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 77.9175 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.602 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 17916594262180598187 10940486 97 18053675676462359480 11069576 57 18410570734030072094 11497681 19 18126290736703936590 12166972 35 18410851040797393959 12422481 6 14692278501028297670 12633257 1 17203614753047570875 131258 38 18128509687811118098 13692115 46 17475533676369304716 13726171 33 17058952119587203017 13899415 180 17969223331083731944 14068700 675 18269832030415445938 14114206 34 16444468962304224941 14674994 50 17832983849908156124 15320294 125 17842847624929581907 15537594 2 18058464260571004371 1813 80 18262237690891665578 18336668 15 18270394988869241370 19303781 99 18335979783682772723 19309040 13 17972916728186594525 19319366 153 17982724474425753358 20764821 26 17417829313426552439 21223535 225 17314206909772402405 21304303 282 17545887491836947132 24941158 1 17749678483929989134 25222932 49 17345174795853345156 312425 83 18113888386743002157 340366 18 18121789322397131777 376196 1 16953951048420975152 404807 78 17396411080294854235 463206 1 18130787820095390131 474144 1 18271245022995013935 5081480 168 17458348511358440949 66674814 147 18335132047253688874 6823239 73 15140968365152504175 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 597.62 12.33 4.82 2.93 12.3 1.59 -0.54 10.09 -2.32 -7.65 -2.76 0.6 -1.86 -5.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1287.378 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 329.3 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 34 10 79 39 71 70 26 67 27 76 8 38 30 61 31 78 82 99 75 19 59 66 86 4 72 62 73 69 35 84 87 57 15 44 97 93 65 23 24 11 48 56 21 91 53 92 74 6 25 20 81 36 88 29 98 9 18 50 52 45 85 14 43 77 68 5 60 80 95 51 94 49 37 28 54 89 90 17 96 41 3 63 64 58 33 40 12 32 46 47 42 83 16 22 13 7 55 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.19 10 0.3 11 0.3 12 0.17 13 0.69 14 0.29 16 0.3 17 0.16 18 -0.14 19 -0.14 2 -0.19 20 0.16 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.19 31 0.19 4 -0.66 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.62 7 -0.62 8 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 5 4 8 9 10 11 rings 6 18 21 23 26 28 30 rings 6 19 22 24 27 29 31 rings 6 6 7 12 17 20 25 rings 31 1 0 1 0 0 0 0 1 2