45503879 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 16 9 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 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 11 13 13 14 15 16 16 17 18 18 19 19 20 20 21 22 22 23 24 24 25 25 26 22 26 15 12 17 7 12 27 8 17 30 8 9 10 13 28 14 29 12 15 16 14 31 32 18 19 33 20 21 34 21 35 23 36 37 23 24 38 25 39 26 40 41 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 20 17 36 23 22 38 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 -0.0572 1.7684 2.2712 -4.1644 0.653 -1.8621 -0.5492 -1.778 -0.4904 -2.9481 2.9953 1.9576 -1.6606 -2.8894 2.8561 4.1318 -3.0091 3.8535 5.1292 -2.6775 4.9901 -1.7045 -2.0794 -2.5205 -1.7833 -0.4323 0.5443 0.4162 -3.9385 -0.9824 -1.6164 -3.7997 4.2576 3.7445 6.0135 -2.9735 5.7663 -1.8266 -3.5959 -2.2217 0.3526 2.7483 0.3554 -2.6033 0.2443 -1.1348 -0.0327 -1.8683 -1.321 -3.1578 -2.0633 -0.5295 -1.5167 -3.9003 -3.353 0.3801 -0.4941 0.652 1.3252 0.451 2.0156 1.3608 2.6573 2.91 2.3409 2.1706 2.3635 -0.2004 -3.6591 -1.7185 0.4559 -4.9052 -3.9324 -1.1901 2.0335 0.4797 2.2588 2.097 3.8875 2.2366 1.9193 2.2962 -0.8498 1.8667 -0.7309 1.2708 0.1244 0.8767 -0.0281 0.3407 -0.5565 0.1812 0.035 -0.2188 -0.716 -0.3472 1.0832 -0.7729 1.2965 1.3235 -0.5327 1.8122 0.5155 -0.3913 1.0113 -1.4552 -2.6625 -2.4755 0.5003 -0.8612 0.4391 1.0005 -1.126 -0.4718 -1.5983 2.1394 -1.1626 2.8254 0.7023 1.4142 -1.3814 -3.6195 -3.2155 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02B6558700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.4573 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.525 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18125180259016279864 10369192 42 17127044991493262088 10498660 4 18336538391386268518 10670039 82 18264502852791721092 10871710 139 18041561441925076740 11014199 57 17906460179118153830 11045515 52 18047460412018687087 11582403 64 16158172584240611229 11595378 159 18040712571893717226 12100795 323 18264490589852702686 12156800 1 17627270979606995117 12173636 292 18199189481751324353 12422481 6 17897753988858009305 13583140 156 17387975261955418402 1361 2 18118670033905639805 14279260 333 17201376061975453678 14840074 17 18041860508988092261 14955137 171 17907590468692836411 17357779 13 18124010563122003606 17492 54 17824513371805309253 1813 80 17973715080411477787 18336668 15 18192149515631668531 19930381 70 17764311643872048009 22907989 373 18336815468190160292 23419403 2 17479699021784483925 23559900 14 17846227605779234638 238 59 17398086280663752917 35225 105 17606650592452637164 3524813 1 17905906781055512611 445580 44 17750496507844319216 469060 322 17895470431264170593 5252454 2 18338526231379470704 5282940 2 17466245422828577596 6287921 2 17906199281250293053 81228 2 18334579070161009027 9925002 15 18125176071818818035 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 509.94 7.94 4.77 1.89 10.37 2.04 0.56 -0.91 -1.91 -4.69 1.83 -0.95 -1.83 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1095.907 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.7 Conformer RMSD 7 2010.05.05 1 Diverse Conformer ID List 6 2012.02.08 1 108 45 8 100 81 121 94 88 71 59 124 70 74 77 136 99 10 93 118 32 73 11 19 82 122 31 76 68 107 115 63 39 20 96 55 9 109 125 135 24 53 28 138 47 104 112 60 90 43 36 101 132 30 102 130 50 61 5 13 105 113 12 54 110 129 86 26 137 67 127 3 29 23 4 41 116 27 42 79 51 33 69 98 103 89 80 52 22 97 119 91 87 111 64 92 25 85 131 120 66 114 133 6 78 57 35 106 21 15 58 83 18 16 46 62 128 75 40 37 123 49 38 65 56 95 7 14 126 84 134 44 48 34 117 72 17 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.08 10 -0.15 11 0.09 12 0.54 13 -0.15 14 -0.15 15 0.19 16 -0.15 17 0.62 18 -0.15 19 -0.15 2 -0.19 20 -0.14 21 -0.15 22 -0.01 23 -0.11 24 -0.15 25 -0.15 26 -0.11 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.55 6 -0.55 7 0.12 8 0.12 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 1 22 24 25 26 rings 6 11 15 16 18 19 21 rings 6 7 8 9 10 13 14 rings 26 0 0 0 1 1 0 0 1 4