46498007 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 16 8 8 7 7 7 7 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 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 16 16 16 17 17 18 19 20 20 21 14 15 33 15 8 14 26 6 14 28 18 19 21 9 11 10 22 12 15 13 23 13 24 25 17 18 19 20 27 29 30 21 31 32 2 1 1 2 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 6 -1 5 18 29 16 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 -0.8247 -5.5674 -3.5037 -0.7732 1.2476 1.8907 6.2759 -2.1025 -2.4989 -3.8278 -3.0352 -4.7607 -4.3643 -0.1397 -4.2419 4.0463 3.5084 3.1779 5.424 4.3527 5.7166 -1.767 -2.7633 -5.8044 -5.0877 -0.138 2.4365 1.8083 3.6892 5.905 3.9558 6.4176 -5.8362 -3.8758 2.4756 3.1369 -1.1577 -2.2903 -1.1166 0.9094 -0.767 0.5241 0.9142 -1.6682 0.0132 -1.278 -2.377 2.2604 -0.0232 1.2238 -1.1967 -0.1266 2.3137 2.1057 1.222 -2.6601 0.2758 -1.9752 -0.3677 1.3728 -3.1092 -2.1491 -1.0722 3.2951 2.9233 3.3859 -0.5899 -0.1428 -0.8285 0.0135 -0.354 -0.1413 0.0264 0.179 -0.1696 -0.0043 0.6928 0.5094 0.8577 -0.2874 -0.3667 -0.0367 0.262 -0.2354 -0.1426 0.4429 0.3156 -0.5707 1.0337 0.6575 1.2706 -0.0869 0.3587 -0.5682 -0.4695 -0.3737 0.6762 0.4473 -0.3906 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C580D700000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.0824 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.846 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17690280834532407159 12107183 9 18264194847776006474 12403259 415 18339655463769894126 12596602 18 16443631323417106336 12769317 202 18201151057897555258 12925494 130 18338515219279516065 12978246 48 18336551628433991372 13402501 40 18411418410203545568 13785724 45 17833828275587725322 14251764 75 18199757951133184585 14739800 52 18187354385855078907 15196674 1 18410575089337873888 17834072 32 18412261727121305230 20645477 56 18270970145193837046 21033648 29 18342729745752591304 21279426 13 18342183220254873334 21315764 268 18408882970939211764 21388113 180 18341614784984675812 23227448 37 18199470037757761006 23559900 14 18051411769151898891 2838139 119 18412820300761495446 2916195 48 18412263964957554578 474144 1 17387713818559003444 5104073 3 18187653440560459995 7064713 232 18259990374622807532 7808743 9 18339357590966483722 9981440 41 18260274036133965499 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 404.36 14.86 3.91 0.76 12.35 0.85 -0.03 -11.97 -1.32 -2.77 0.88 -0.38 0.03 1.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 848.316 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.6 Conformer RMSD 7 2010.07.16 0.8 Diverse Conformer ID List 6 2012.02.08 3 48 31 53 100 125 123 65 28 70 67 43 93 42 52 54 88 116 99 57 10 119 49 112 85 44 8 51 81 108 64 104 38 16 92 11 134 128 89 77 19 78 75 86 115 66 91 36 79 121 33 24 34 63 15 7 110 127 80 12 83 130 9 96 106 27 61 87 109 133 76 114 90 55 102 111 25 107 122 37 56 59 58 124 118 30 39 84 117 95 60 73 74 35 105 98 45 72 46 62 22 32 103 129 69 97 101 94 20 1 126 68 6 47 132 29 41 120 18 13 21 82 14 17 50 23 131 113 26 71 4 40 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.38 10 0.09 11 -0.15 12 -0.15 13 -0.15 14 0.5 15 0.63 16 0.09 17 -0.15 18 0.3 19 0.16 2 -0.65 20 -0.15 21 0.16 22 0.15 23 0.15 24 0.15 25 0.15 26 0.37 27 0.15 28 0.37 29 0.06 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.5 4 -0.55 5 -0.37 6 -0.51 7 -0.62 8 0.12 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 3 2 3 15 anion 6 7 16 17 19 20 21 rings 6 8 9 10 11 12 13 rings 21 0 0 0 1 1 0 0 1 3