PC-Compound ::= { id { id cid 4614 }, atoms { aid { 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 }, element { o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 22 }, aid2 { 5, 7, 20, 37, 20, 6, 7, 6, 9, 10, 8, 11, 23, 24, 12, 13, 14, 15, 20, 25, 26, 16, 27, 17, 28, 18, 29, 19, 30, 21, 31, 21, 32, 22, 33, 22, 34, 35, 36 }, order { single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { 11008, 10, -4 }, { 61955, 10, -4 }, { 59584, 10, -4 }, { 9204, 10, -4 }, { -2053, 10, -4 }, { -305, 10, -3 }, { 17103, 10, -4 }, { 31604, 10, -4 }, { -11016, 10, -4 }, { -15129, 10, -4 }, { 39839, 10, -4 }, { -24408, 10, -4 }, { -6444, 10, -4 }, { -18994, 10, -4 }, { -23, 10, -1 }, { -33123, 10, -4 }, { -15159, 10, -4 }, { -30729, 10, -4 }, { -34734, 10, -4 }, { 5464, 10, -3 }, { -28499, 10, -4 }, { -38598, 10, -4 }, { 34392, 10, -4 }, { 34164, 10, -4 }, { 37898, 10, -4 }, { 36962, 10, -4 }, { -28401, 10, -4 }, { 3885, 10, -4 }, { -12971, 10, -4 }, { -20121, 10, -4 }, { -43494, 10, -4 }, { -11566, 10, -4 }, { -33741, 10, -4 }, { -40861, 10, -4 }, { -35283, 10, -4 }, { -47734, 10, -4 }, { 71576, 10, -4 } }, y { { -8497, 10, -4 }, { 1563, 10, -4 }, { 2506, 10, -4 }, { 14043, 10, -4 }, { -5331, 10, -4 }, { 832, 10, -3 }, { 3634, 10, -4 }, { 3385, 10, -4 }, { -16435, 10, -4 }, { 1581, 10, -3 }, { 3234, 10, -4 }, { -15252, 10, -4 }, { -28542, 10, -4 }, { 19398, 10, -4 }, { 1949, 10, -3 }, { -26048, 10, -4 }, { -39338, 10, -4 }, { 2667, 10, -3 }, { 26763, 10, -4 }, { 2364, 10, -4 }, { -38092, 10, -4 }, { 30353, 10, -4 }, { 12158, 10, -4 }, { -5373, 10, -4 }, { 12361, 10, -4 }, { -5417, 10, -4 }, { -6246, 10, -4 }, { -29778, 10, -4 }, { 16605, 10, -4 }, { 16789, 10, -4 }, { -25109, 10, -4 }, { -48712, 10, -4 }, { 29463, 10, -4 }, { 29631, 10, -4 }, { -46502, 10, -4 }, { 36015, 10, -4 }, { 1074, 10, -4 } }, z { { -4577, 10, -4 }, { 13706, 10, -4 }, { -8883, 10, -4 }, { -4187, 10, -4 }, { -2366, 10, -4 }, { -2142, 10, -4 }, { -5557, 10, -4 }, { -8005, 10, -4 }, { -904, 10, -4 }, { -82, 10, -4 }, { 4997, 10, -4 }, { -4773, 10, -4 }, { 4412, 10, -4 }, { 12831, 10, -4 }, { -10994, 10, -4 }, { -3344, 10, -4 }, { 5839, 10, -4 }, { 14831, 10, -4 }, { -8994, 10, -4 }, { 2313, 10, -4 }, { 196, 10, -3 }, { 3919, 10, -4 }, { -13975, 10, -4 }, { -141, 10, -2 }, { 10747, 10, -4 }, { 11086, 10, -4 }, { -9256, 10, -4 }, { 7589, 10, -4 }, { 21444, 10, -4 }, { -21128, 10, -4 }, { -6433, 10, -4 }, { 9983, 10, -4 }, { 24885, 10, -4 }, { -1749, 10, -3 }, { 3057, 10, -4 }, { 5477, 10, -4 }, { 11854, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000120600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 474464, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30505, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10319926 262 18269820018167061176", "10411042 1 17977949312707177575", "1100329 8 18339367473929182097", "11036077 4 18335970979405172690", "11582403 64 16445847754628991589", "12107183 9 18118675527516464058", "121448 382 18341888555106906221", "12523318 42 18338782525163495882", "12788726 201 18192443080582894150", "13004483 165 18123472949249602923", "13052359 8 18409449176424855509", "13134695 92 17621035795579854895", "13140716 1 18050293857815226435", "13149001 5 17552958076735641447", "13899415 180 17839450430131276319", "14178342 30 18410013239175889134", "14790565 3 17906742392923938228", "14866123 147 18409730655538843435", "15842332 3 17750532826351142100", "15927050 60 18268149756018801935", "17138139 8 17912043306581030413", "17539 30 18340200912053162519", "19427546 20 18263654007976264036", "19591789 44 18121514457538217359", "204376 136 18265336105536131757", "20554085 129 17984958437230079105", "21033648 29 18266164038346443256", "21236236 1 18412825798208760620", "22182313 1 17774740700734620718", "22224240 67 18270127808155966073", "2255824 54 17548420302511912039", "23419403 2 17345461777463374761", "23557571 272 18201170909616270700", "23558518 356 18189060969931154640", "23559900 14 18193266623566584396", "23929065 36 18199165425660046320", "255183 451 8284185156366402433", "283562 15 18337667632583151338", "3027735 51 18413108372534315687", "3091708 16 9055323221200727363", "394222 165 16909483096211025321", "4073 2 18341894079167954702", "4409770 3 18335976550088655039", "497634 4 18115306804077001580", "5104073 3 18340193164712824200", "53917941 68 18339068298964873093", "58779409 54 18340480153525371519", "59755656 520 18268434546609570508", "7226269 152 18337949103723596703", "77188 2 17834116720883789543", "81228 2 18266194983363251343", "9981440 41 17560509608800130374" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43016, 10, -2 }, { 964, 10, -2 }, { 476, 10, -2 }, { 11, 10, -1 }, { 2193, 10, -2 }, { 382, 10, -2 }, { -2, 10, -1 }, { -375, 10, -2 }, { -118, 10, -2 }, { -874, 10, -2 }, { -86, 10, -2 }, { -6, 10, -2 }, { -58, 10, -2 }, { -31, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 940587, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2346, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 15, 14, 3, 8, 17, 12, 13, 4, 1, 7, 11, 18, 16, 9, 5, 10, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "33", "1 -0.28", "10 0.05", "11 0.06", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.66", "21 -0.15", "22 -0.15", "27 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 0.15", "36 0.15", "37 0.5", "4 -0.57", "5 0.09", "6 0.17", "7 0.3", "8 0.18", "9 0.05" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 2 acceptor", "1 3 acceptor", "3 2 3 20 anion", "5 1 4 5 6 7 rings", "6 10 14 15 18 19 22 rings", "6 9 12 13 16 17 21 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }