4783081 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 8 8 8 8 8 7 7 7 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 14 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 14 19 10 12 13 15 9 10 12 10 11 13 15 17 30 14 25 26 15 27 28 13 16 18 29 20 21 19 31 32 22 33 23 34 24 35 24 36 37 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 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 -4.0818 -1.3033 -3.3074 -0.6202 1.2171 -2.6869 -0.5371 3.0248 -3.9225 -1.4879 0.8473 -2.5349 -1.0843 -4.0117 1.6942 -4.0366 4.1201 -4.1309 -4.1549 5.3821 3.9059 6.4611 4.9849 6.2627 -3.9487 -4.7677 0.9174 1.22 -3.9952 3.2537 -4.1759 -4.218 5.5477 2.9503 7.4558 4.8317 7.1027 -2.0939 0.1557 2.1203 2.9125 -0.2097 0.9429 1.575 0.7592 0.2958 0.8155 1.7067 1.7516 2.1787 -1.0503 0.6294 -1.4334 -0.048 -2.8453 -3.1983 0.2371 -1.1073 -0.5597 -1.9042 -1.6303 0.2 0.9125 1.6057 2.6884 -0.7975 1.5182 -3.5211 -4.1419 1.0682 -1.3836 -0.3465 -2.7384 -2.2506 -1.0219 -2.146 1.5105 1.4843 0.5492 -0.4356 -0.4556 -0.5961 -0.8263 -1.1296 -0.8606 0.6516 0.6377 -0.1744 -0.2077 1.1259 -0.2066 1.0958 -0.2333 -0.7008 0.6596 -0.3174 1.0427 0.5545 -1.917 -0.5022 -1.9486 -0.5495 1.9982 -1.2347 1.9376 -0.7553 -1.3806 1.0797 -0.6978 1.7213 0.8529 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0048FBE900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.0104 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17916032248213816745 11045515 52 17821726109476196748 11370993 144 13830136087760646116 12596602 18 18410572882241791296 12633257 1 17916040112662463899 12760667 363 18411416246062086023 12969540 37 17688587590824510703 12988421 55 17695076500626022449 13103583 49 17988378060490139507 13631057 29 18408601487267149522 14211702 104 18338519638995886278 14251740 79 18040718081994250035 14844126 61 18344145882654128395 14848178 5 18261104231283173954 14950920 106 17203048602948420923 15250474 111 18188481360005438034 17780758 139 18342457019397136089 17857418 61 18187361017796481146 18927931 339 18202848746700287839 19377110 9 18271800272731475432 20775530 9 18042961154988413987 21054139 6 18040997341717271370 21315759 148 17989211417690469574 22393880 68 17530950397890627813 2303208 19 17060347284542657142 23466295 7 17387148644171101835 23559900 14 18336254760573969261 25122255 55 18341337687107829494 329604 57 18335703879467833798 4015057 19 16515980254072594644 484985 159 18410575094086963587 497634 4 18260548896686570612 5104073 3 18202563977916678288 531348 171 17024295332653490526 5486654 36 18409175428352916513 559249 180 18335137553991767389 6431902 208 18261113010428916482 7495541 125 18343015606465715952 7970288 3 18193838365107882459 9981440 41 16772393907732554393 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 449.62 14.19 3.18 1.34 18.84 0.99 0.04 11.19 -0.67 -4.03 -1.04 -0.91 -0.31 -1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 979.971 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 38 41 48 24 22 30 39 21 35 32 5 36 11 15 46 47 14 27 29 13 12 37 45 26 20 49 50 51 8 34 42 31 17 40 9 6 18 53 25 43 23 33 7 52 44 16 10 3 28 2 19 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.28 10 0.69 11 0.36 12 0.63 13 0.63 14 -0.04 15 0.57 16 -0.15 17 0.12 18 -0.15 19 -0.01 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -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 4 -0.57 5 -0.57 6 -0.42 7 -0.42 8 -0.55 9 0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 14 16 18 19 rings 5 6 7 10 12 13 rings 6 17 20 21 22 23 24 rings 24 0 0 0 0 0 0 0 1 2