11595259 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 8 8 8 8 8 7 7 7 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 4 -1 8 1 1 1 2 3 4 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 16 16 17 17 19 19 20 21 21 23 23 24 25 21 24 18 22 8 8 7 18 35 22 36 24 12 13 14 11 13 16 15 17 18 26 27 28 15 29 30 19 31 20 32 20 33 34 22 23 25 37 25 38 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 4.1475 -0.1259 1.8294 7.1885 5.5399 0.5298 1.7563 6.0524 -2.8187 -4.3082 -4.9781 -1.6718 -3.2301 -3.4776 -4.5503 -4.7355 -6.0561 -0.3457 -5.8085 -6.4676 3.6792 2.3585 4.5084 5.3581 5.6262 -1.6567 -1.7898 -2.7068 -3.1659 -5.0503 -4.2351 -6.5858 -6.1292 -7.3027 0.3291 2.1797 4.36 6.514 0.0576 2.0968 -1.8526 0.4341 1.8406 0.5255 0.3292 0.6894 1.1206 -0.5973 0.3816 1.5137 -0.2114 2.0833 1.7178 -1.9336 -0.0044 1.4306 -2.2993 -1.3366 -1.04 -0.9177 -2.0962 -0.3081 -1.6235 0.8939 2.5456 -0.9577 3.1241 2.4869 -2.703 0.7312 -3.3361 -1.6219 -0.0085 1.1207 -3.0868 -2.1784 0.1236 -0.0195 -1.7193 1.8038 1.4273 -1.5963 -1.0076 1.3074 -0.8972 -0.0319 0.7399 -1.7663 -0.8451 -0.1383 0.6755 0.0328 1.5532 -1.0296 0.8462 1.6047 -0.4806 -1.1146 -0.4082 0.6203 0.3198 -2.6711 -2.1202 -1.4408 -0.1688 1.2604 -0.5514 2.155 0.8869 2.2377 -2.4357 -0.5335 -0.8133 0.5888 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B0EDFB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.043 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 57.473 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18059856164175261516 10029044 110 15194179120238811393 10378564 45 8935002564562167908 10753850 27 17313107475463962775 11088757 655 18189334739852555251 11809386 21 16805319973142622029 1200032 147 11527409107554179263 12124843 1 8358259207585154363 12166972 35 15719400554916220087 12390115 104 12967127220754664005 12596602 18 16988568996085689575 12708847 88 15358554106746686140 13782708 43 17750787745867250002 14251751 18 18334863818303271081 14428016 204 14836135330052867659 14840074 17 14836126546280504555 15183329 4 8646776599083529724 15188451 53 17312817178097035534 15326921 28 17828765037432175021 15348495 7 18342455902874418080 16110190 28 18342179998628753975 16120349 67 12902364835339398367 16126227 98 17985256633506587408 17349148 13 15936981730010476116 17780758 139 18410859828885582701 190975 80 18335984271674682723 19377110 9 18337677511129076436 20028762 73 17894917325640218362 20621476 91 18186796993584089252 21315759 148 18342181016335594790 21315763 87 18408891728134961570 21585480 29 18271803583460827055 21623969 137 18202562869746023738 21637258 2 16805324413874880223 23389318 12 14129061384268816754 2838139 119 11383835918216985087 312425 54 18336830788412150305 3383291 50 17822300127876883803 38570 142 11455902364319432997 3882209 13 17622991805397268999 397830 11 18411979165665685132 4258327 124 15554438592703995857 50009960 94 17973726076356560963 5104073 3 18341048502326549802 5364581 5 18343300400951571321 559249 180 17967540043791626733 57724786 102 14261083034178856701 59682541 35 18334852862158437848 59682541 52 11386357162640363736 6443934 186 18261114136163755796 9689198 14 16343425107027886064 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.2 19.56 2.43 1.64 13.39 0.18 -0.12 7.29 -12.45 -1.75 0.09 0.92 -0.21 2.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1029.371 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 69 73 55 14 47 45 54 39 71 46 41 62 15 3 29 59 66 44 72 63 31 19 23 37 65 57 50 70 26 17 60 35 33 28 11 67 6 24 52 48 56 53 36 68 13 42 32 61 22 34 20 16 49 12 64 8 43 51 25 40 18 5 58 2 4 9 30 21 27 38 7 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.28 12 0.2 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.57 19 -0.15 2 -0.57 20 -0.15 21 0.05 22 0.71 23 -0.15 24 0.22 25 -0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 36 0.37 37 0.15 38 0.15 4 -0.52 5 -0.52 6 -0.43 7 -0.43 8 0.96 9 -0.14 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 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 1 7 donor 5 1 21 23 24 25 rings 6 10 11 16 17 19 20 rings 6 9 10 11 13 14 15 rings 25 0 0 0 0 0 0 0 1 4