31886858 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 56 57 58 59 16 8 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 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 1 1 1 1 1 1 6 1 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 19 21 21 22 22 22 23 23 23 26 26 26 27 27 27 12 20 9 13 24 26 24 25 17 18 19 30 20 25 47 21 25 54 10 14 15 11 28 29 12 16 13 31 32 33 34 35 36 37 38 20 24 21 39 40 22 41 42 23 43 44 45 46 48 49 50 51 52 53 27 55 56 57 58 59 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 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 56 57 58 59 -1.3827 -5.3431 -0.3445 -2.4617 1.3456 5.0701 0.5094 2.7687 -5.4165 -4.4066 -3.0846 -2.9711 -4.0925 -5.2002 -6.8424 -1.8347 4.7185 6.239 5.2932 -0.8227 3.9672 6.4944 6.4641 -1.6146 1.5225 -0.0033 1.4285 -4.7752 -4.3042 4.2565 -4.0072 -4.1189 -5.8658 -4.1792 -5.3918 -7.5815 -6.9946 -7.062 4.0792 5.6338 7.1125 5.9544 5.4176 4.3731 3.6887 4.5784 0.8173 7.0086 5.5725 7.1554 7.4132 6.3228 6.5802 2.8337 -0.6761 -0.11 2.1094 1.5527 1.7245 -1.9425 -1.6524 2.3585 2.8468 -2.3651 -0.3516 -0.1639 -0.5711 -0.3848 0.6117 -0.0428 -1.4162 -2.3572 -0.5567 0.1346 0.5895 -1.6292 0.343 -0.5143 -0.3283 -1.3461 1.6583 -1.445 2.0121 -1.1505 3.7485 3.9146 0.9464 1.4988 0.2727 -2.8077 -3.1648 -1.3302 -0.8699 0.3781 -0.5618 1.1162 0.2157 -2.2026 -2.1965 -0.3151 0.547 0.4636 -0.9468 -2.2963 -0.8004 0.8017 1.5283 2.2272 2.2762 -1.0315 -2.433 -1.6075 0.4414 4.3016 4.1264 3.3471 3.5239 4.9672 0.4334 -0.0438 0.0699 0.8302 0.9674 -0.4464 0.8412 1.2841 -0.7329 -0.107 0.1267 0.1314 -0.1404 -2.2449 -0.5033 0.387 0.2211 0.208 -1.93 0.5728 1.5088 -0.4951 -2.1587 0.4599 1.0251 0.0992 -0.3636 0.8718 -0.7424 -0.3583 -1.1346 0.598 -2.6445 -2.4849 -2.7825 -0.9161 -0.964 0.5676 -0.4601 0.4206 0.2104 1.2441 -2.4007 -2.3399 1.9784 2.2332 0.9212 -1.4519 -0.6558 0.1231 -1.8077 -1.7119 -3.2365 1.3263 -0.5652 1.1218 0.2797 -1.379 -0.351 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01E68E0A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.1512 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.851 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18263090929469053718 10906281 52 18339085883125439739 12236239 1 17894345562250167259 12788726 201 18189606155851952043 13533116 47 11963657903758232392 13757389 114 17911813379064327617 13782708 43 17418094274412466998 13911987 19 18260823783394828591 14347332 77 18196371421139282722 14790565 3 17691129231853536280 14840074 17 17775563147985023399 14910302 57 17703503308043312878 14931854 50 18188508959892452884 14951699 99 10882270668736722406 15183329 4 17531251659845033710 15348495 7 11674888818385246854 15475509 8 18272095959295811665 15575132 122 18187083901689193933 15927050 60 17762337320198597584 16067689 134 18194126209589944365 16994733 274 15719665468952516845 19319366 153 17749379356833663490 20554085 129 11242247493840056903 20642791 35 18337381742416633249 21033648 29 13118578402340765990 21049683 271 18113901606736851885 21267235 1 18412543237302046091 21403212 168 8935008053082161265 21641784 216 18114465544052840172 22122407 14 15068919559250445982 2297311 6 18343868801191675451 23352939 185 18342739619776929480 23559900 14 18339352084755139353 23576562 1 18263352750828198103 24771750 20 17827371177949963325 255183 451 18125435569791312575 2838139 119 15574708123146104614 335352 9 18411409619570632999 34797466 226 18130791170374985102 4340502 62 7997975682390415384 46194498 28 17989486338641986576 504579 68 18187087209468665414 532947 4 18120372313817245488 5385378 56 8934458353355854319 6608658 132 18188498960633489892 7237137 82 18260823753034457229 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 521.08 16.85 3.51 1.47 10.93 4.17 -0.78 -5.14 -8.47 0.56 0.33 1.35 -0.64 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1046.886 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 40 5 59 51 39 77 70 101 90 12 3 24 100 88 18 43 62 25 13 36 74 45 54 99 7 91 84 26 64 37 78 50 61 76 87 56 93 20 8 79 30 83 57 28 16 80 44 27 47 98 55 42 58 48 35 85 52 68 21 11 19 69 10 97 34 4 75 82 65 53 29 14 60 31 86 72 33 66 15 46 23 22 71 95 32 49 17 41 6 89 9 81 94 73 92 96 2 63 67 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.5 18 0.5 19 0.5 2 -0.56 20 0.1 21 0.3 24 0.81 25 0.69 26 0.28 3 -0.43 30 0.45 4 -0.57 47 0.37 5 -0.57 54 0.37 6 -0.96 7 -0.49 8 -0.73 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 1 8 donor 3 9 14 15 hydrophobe 5 1 11 12 16 20 rings 6 2 9 10 11 12 13 rings 27 0 0 0 0 0 0 0 1 7