17110396 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 17 17 16 8 8 7 7 6 6 6 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 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 11 11 12 13 13 14 14 14 15 16 16 16 17 18 18 19 20 20 20 22 22 23 23 24 24 25 25 26 27 28 28 29 30 30 30 15 17 10 11 18 20 21 9 21 32 10 12 9 10 13 15 12 24 25 17 31 16 22 23 19 30 33 34 19 26 27 35 21 36 37 26 38 27 39 28 40 29 41 42 43 29 44 45 46 47 48 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 -3.2071 -7.2324 -2.3296 1.8922 -0.5611 -1.4371 -1.5191 -3.2672 -2.8116 -2.352 -1.0962 -0.7917 -4.6343 5.7533 -3.7231 7.136 -5.5457 3.1666 -5.0903 0.9325 -0.4329 5.2634 4.95 -0.4449 0.2001 3.9701 3.6566 0.5325 0.8524 8.1706 -5.0039 -1.2086 7.1776 7.4043 -5.8031 0.9229 1.1092 5.8799 5.3231 -0.6894 0.4582 3.5934 3.0718 1.0488 1.6156 8.1858 9.1701 7.9561 -4.1137 -0.5873 2.0171 -1.4625 -0.806 -1.6718 1.3254 -0.104 -1.4161 1.0122 2.9764 2.4502 0.1525 -0.644 -2.4716 -0.351 -0.903 -1.1925 -2.215 -1.8026 -1.361 -0.0202 -1.5422 4.113 3.0857 -0.2945 -1.8164 4.7228 4.2176 -1.2974 1.1725 -2.4491 -0.417 0.6846 -3.0368 -2.8882 -1.2884 0.6803 -2.0402 4.513 2.699 0.1943 -2.5406 5.6035 4.705 -1.2226 -1.0512 -2.3386 0.464 -0.0613 -1.2619 -1.033 -1.6214 0.3858 1.0869 0.1517 0.2805 0.122 -0.5331 0.726 0.0464 0.295 0.3043 0.7704 0.0702 -0.5944 0.1993 -0.0539 -0.5343 -0.8523 0.9976 -1.039 1.5041 -1.2971 0.553 -0.2487 1.0067 0.1666 -0.0424 1.0032 1.8648 0.5264 0.2178 0.0933 0.8999 -1.4095 1.8888 -2.0182 2.4859 -2.1914 1.1124 -0.6216 1.6071 -0.926 0.5386 0.4301 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0105157C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.5424 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18338233749098068418 10290309 65 18192993725518777383 10670039 82 18268446659319023062 11456790 92 18262252075290671361 11963148 33 17044293637094024783 12156800 1 16372938146047635461 12166972 35 17967254221822735860 12596602 18 18040710321879558186 12788726 201 18261963950934693066 13402501 40 18273209803324361312 13560911 43 17967812756792856564 140371 6 18201175303547441443 14068700 675 18261116270725585420 14394314 77 18336549305383464753 14790565 3 17476365998441110433 15419008 47 18060699477684882120 15439362 3 18120935268450866161 15927050 60 17549266281829789390 15961568 22 18413113844796761662 167882 2 18123191474821511957 17980427 23 17774738493485264337 18336668 15 18186242826823165885 19611394 137 18189909779849278058 20642791 13 17987809493146548265 20721686 146 15266513807843709385 20721686 56 18268985548391015136 20771845 171 17610057137922371157 21344244 246 17909813664292745127 22311459 1 18411140247664952603 22956985 138 17758681435293827290 23366157 5 17973727171234461255 23523788 1 16233954627799052769 23559900 14 18266455602337559825 24771750 20 18047484597496002349 25019877 29 16702305671704953454 3178227 256 18263945310513426803 4197921 191 18334018260256283558 4280585 95 18409725192418947003 469060 322 18340219504919023392 7399639 24 17917436350353122934 9981440 41 17471005883149139241 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 603.27 15.73 5.38 1.17 19.2 6.48 -0.1 -13.77 1.45 -2.48 0.64 0.53 0.53 0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1289.372 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 336.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 64 5 68 92 86 33 39 22 75 12 61 70 16 89 11 25 24 57 78 18 74 41 99 77 94 105 65 90 30 104 8 29 9 35 10 45 2 96 107 100 32 106 82 71 42 60 91 43 3 50 109 19 79 44 26 83 37 85 15 28 102 88 13 27 14 72 6 108 31 69 21 36 67 49 103 73 34 95 84 101 46 23 81 52 76 59 98 54 40 7 58 56 97 17 4 47 38 62 80 93 87 66 55 63 51 20 48 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.18 10 0.33 11 0.04 12 0.23 13 -0.15 14 -0.14 15 0.18 16 0.14 17 0.18 18 0.08 19 -0.15 2 -0.18 20 0.34 21 0.57 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.08 31 0.15 32 0.37 35 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.55 7 -0.57 8 0.05 9 0.12 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 9 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 3 7 10 11 12 rings 6 11 12 24 25 28 29 rings 6 14 18 22 23 26 27 rings 6 8 9 13 15 17 19 rings 30 0 0 0 0 0 0 0 1 4