53377450 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 16 8 8 8 7 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 17 19 19 19 21 21 22 22 23 24 25 26 26 26 27 27 27 17 18 23 26 24 27 20 10 11 32 16 18 18 20 37 9 10 28 29 11 12 30 31 14 13 33 15 16 15 34 35 17 36 20 21 22 24 38 23 39 25 25 40 41 42 43 44 45 46 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 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 -0.6043 5.9962 6.2268 1.3235 -7.3038 -1.1371 1.1905 -7.2716 -5.9171 -8.0669 -6.0015 -4.726 -3.5957 -4.8914 -3.6784 -2.3388 -2.2524 -0.1548 3.3425 1.8581 4.0973 3.9806 5.3735 5.4901 6.1283 7.4228 5.5096 -7.6771 -7.2688 -9.0736 -8.1675 -7.5034 -4.7054 -4.9524 -2.805 -3.0327 1.7527 3.5571 3.4255 7.213 7.843 7.8047 7.7489 4.9326 4.8909 6.2518 2.6869 2.2354 -2.466 -1.3574 -1.554 0.2761 0.8813 0.8383 0.298 -0.4597 -1.0859 0.98 0.2447 -1.8166 -1.1433 0.9153 2.2257 1.114 -0.2374 -0.3035 -1.3964 0.983 1.0445 -1.3349 -0.1144 2.226 -3.6796 1.3791 1.4869 -0.4029 -0.6298 -2.5278 2.0536 -2.887 -1.7199 2.928 1.6796 -2.3204 1.8998 -0.1318 1.924 1.6189 3.2553 -3.643 -3.9452 -4.4761 0.9616 -0.5836 0.2106 -0.3908 -0.2819 0.1957 0.336 -0.612 -0.2888 -0.8698 -0.116 -0.1162 0.2441 0.2697 0.4389 0.4303 0.8515 0.4432 -0.1063 -0.0629 0.0748 -0.3276 -0.3677 0.0347 -0.1865 -0.6125 0.4314 0.2495 -1.4925 -0.4437 -1.9489 -0.4623 -0.2732 0.4364 0.7365 1.1103 0.6158 0.2513 -0.5046 -0.2067 0.3529 -1.4403 -0.7946 1.3617 -0.4326 0.5483 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E79AA00000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.0433 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.838 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18272373070764980641 10595046 47 18411704262205364816 10835480 77 18260550060311542272 11204353 107 18054230109785555794 11315181 36 18272374196494974209 11524674 6 16200148812022314535 11719270 70 18201998802790662014 12166972 35 18187368713898042412 12236239 1 18410013217046931349 12516196 113 18131631201400917457 13533116 47 18410855443692156370 1454969 45 18202567297419534284 15064986 266 18260842457954589385 15183329 4 18113613461617596427 15301273 46 14045749205539445177 1577012 14 18271815587693556369 15927050 60 17411330327754545384 16993438 75 17751370692492693619 17492 89 18055639413251947318 18006028 8 18060699498927830265 18335252 98 18334862761266666810 20028762 73 18341049593565728178 20157964 124 18334016099491997172 21033648 29 11314606362411200710 21049683 271 18341896359005136433 21223535 225 15791997966756584373 22149856 69 17131282263464315866 23081809 10 18272939292861385904 23198884 109 16950562173753822145 23522609 53 18057352576300108577 23559900 14 18339917234243856921 249999 5 17630032995602754809 255183 451 18268718204458504478 3004659 81 18187643587499229027 329604 57 18343867705917012328 335352 9 18342735235802060989 397830 11 13110380434400109815 4046055 25 18260266339441931189 4073 2 17968382350353836106 4098825 35 18187078413269869069 4149490 64 17095240306902713843 4325135 7 18411702118969139988 439807 62 18413107243073363857 44880568 143 17167859742834977989 45377200 153 16558472018561420062 504579 68 18336558153010800550 5104073 3 18059857208406424224 5385378 56 11458687401456020769 5486654 2 18271528684088653748 6138700 20 18412260615526843179 999808 66 18114754819571070011 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.95 23.99 2.93 0.8 7.22 0.93 0.03 5.78 -5.93 -4.72 0.53 0.24 -0.2 -1.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1144.951 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 7 16 29 34 19 24 20 5 37 17 23 14 15 28 3 18 25 38 4 26 13 31 9 33 11 21 8 30 10 27 2 35 32 6 12 22 1 36 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 36 1 -0.08 10 0.37 11 0.1 12 -0.15 13 0.05 14 -0.15 15 -0.15 16 0.17 17 -0.11 18 0.44 19 0.09 2 -0.36 20 0.54 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 0.28 27 0.28 3 -0.36 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.87 6 -0.57 7 -0.49 8 0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 7 donor 5 1 6 16 17 18 rings 5 5 8 9 10 11 rings 6 19 21 22 23 24 25 rings 6 9 11 12 13 14 15 rings 27 0 0 0 0 0 0 0 1 3