PC-Compound ::= { id { id cid 5718636 }, 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, o, o, n, n, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 3, value -1 }, { aid 9, value 1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 24, 24, 25, 26 }, aid2 { 23, 9, 10, 9, 10, 13, 16, 8, 17, 36, 23, 37, 21, 22, 12, 13, 15, 16, 17, 18, 19, 20, 23, 24, 27, 28, 29, 26, 30, 22, 31, 21, 32, 25, 25, 26, 34, 33, 35 }, order { double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single } }, stereo { planar { left 12, ltop 11, lbottom 16, right 17, rtop 29, rbottom 7, parity opposite, type planar } }, 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 { { 7158, 10, -4 }, { 29412, 10, -4 }, { 55998, 10, -4 }, { 51124, 10, -4 }, { 69406, 10, -4 }, { -54532, 10, -4 }, { -12811, 10, -4 }, { -8, 10, -4 }, { 39454, 10, -4 }, { 57903, 10, -4 }, { -48039, 10, -4 }, { -36284, 10, -4 }, { -587, 10, -2 }, { 23093, 10, -4 }, { -5005, 10, -3 }, { -41562, 10, -4 }, { -23403, 10, -4 }, { -71719, 10, -4 }, { 33807, 10, -4 }, { 24667, 10, -4 }, { 37551, 10, -4 }, { 46692, 10, -4 }, { 9361, 10, -4 }, { -63175, 10, -4 }, { 48562, 10, -4 }, { -73905, 10, -4 }, { -41813, 10, -4 }, { -3495, 10, -3 }, { -20455, 10, -4 }, { -80039, 10, -4 }, { 32148, 10, -4 }, { 16094, 10, -4 }, { 58608, 10, -4 }, { -65142, 10, -4 }, { -84029, 10, -4 }, { -14153, 10, -4 }, { 1748, 10, -4 } }, y { { -20902, 10, -4 }, { 35625, 10, -4 }, { -28707, 10, -4 }, { 32863, 10, -4 }, { -11374, 10, -4 }, { -17983, 10, -4 }, { -8112, 10, -4 }, { -3186, 10, -4 }, { 28258, 10, -4 }, { -16385, 10, -4 }, { 2894, 10, -4 }, { -4263, 10, -4 }, { -5838, 10, -4 }, { -4677, 10, -4 }, { 15223, 10, -4 }, { -17034, 10, -4 }, { -886, 10, -4 }, { -2254, 10, -4 }, { -13188, 10, -4 }, { 8932, 10, -4 }, { 14277, 10, -4 }, { -7844, 10, -4 }, { -10371, 10, -4 }, { 18846, 10, -4 }, { 5889, 10, -4 }, { 10196, 10, -4 }, { 21927, 10, -4 }, { -24699, 10, -4 }, { 873, 10, -3 }, { -8877, 10, -4 }, { -23865, 10, -4 }, { 15514, 10, -4 }, { 10056, 10, -4 }, { 28471, 10, -4 }, { 13248, 10, -4 }, { -17188, 10, -4 }, { 5058, 10, -4 } }, z { { 6019, 10, -4 }, { -4342, 10, -4 }, { 5216, 10, -4 }, { -2655, 10, -4 }, { 391, 10, -3 }, { -7634, 10, -4 }, { -7676, 10, -4 }, { -7075, 10, -4 }, { -2815, 10, -4 }, { 3819, 10, -4 }, { 1266, 10, -4 }, { -3322, 10, -4 }, { -1583, 10, -4 }, { 226, 10, -4 }, { 7164, 10, -4 }, { -8621, 10, -4 }, { -3184, 10, -4 }, { 1498, 10, -4 }, { 1937, 10, -4 }, { -1352, 10, -4 }, { -1213, 10, -4 }, { 2077, 10, -4 }, { 89, 10, -4 }, { 10275, 10, -4 }, { 502, 10, -4 }, { 7472, 10, -4 }, { 9346, 10, -4 }, { -12874, 10, -4 }, { 935, 10, -4 }, { -639, 10, -4 }, { 3088, 10, -4 }, { -2338, 10, -4 }, { 612, 10, -4 }, { 14924, 10, -4 }, { 999, 10, -3 }, { -11954, 10, -4 }, { -12706, 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 "0057426C00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 914949, 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 { 67773, 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 { "10299344 5 18409450267120091679", "10411042 1 18192710035103780906", "10595046 47 18269552900564770767", "11315181 36 18411135836590491167", "11719270 70 17418093178863672614", "12107183 9 18341331093752248483", "12166972 35 18343580733608886528", "12236239 1 18343018908831362247", "12403259 415 17676757730087815039", "12516196 113 11314031274812200503", "12596602 18 18333733542231001179", "12616971 3 18342170081412059207", "13073987 5 18339361989028812359", "13167372 99 18342740702150729505", "13533116 47 18333449846344669926", "13673619 4 17676767561953874654", "13785724 45 17982457001591826654", "14251764 18 18411981355792921190", "14849402 71 18334580174458351116", "14933364 13 18412547608940059967", "15183329 4 18131078129560903925", "15348495 7 18187370964798249291", "15419008 145 18264200318973549792", "15461852 350 16200138911853625901", "15475509 35 16298647418825095024", "1577012 14 18271526485144759981", "17844677 252 18411141320572547365", "20281389 69 18201999924187920161", "21033648 29 16733250318725653671", "21150785 3 8646479726559593419", "21267235 1 18337390436448700894", "21315763 28 18411981360842340311", "22956985 138 13697799886085856584", "23081809 10 18201432623337715087", "23522609 53 18190205445271113156", "23569943 247 17532922810298877163", "24771293 8 18199167625738180850", "3004659 81 18131075926516799348", "3178227 256 18114180805296571250", "394071 54 16806172197380345820", "397830 11 17677625322741422137", "4073 2 18114748255821882826", "44555599 121 18341619209065247953", "5104073 3 18114742741125923563", "54446538 1 18413388726829809041", "59755656 520 18040716961741274955", "6299153 45 18270121206173637779" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48082, 10, -2 }, { 215, 10, -1 }, { 294, 10, -2 }, { 81, 10, -2 }, { 1256, 10, -2 }, { 211, 10, -2 }, { -2, 10, -2 }, { 147, 10, -2 }, { -372, 10, -2 }, { -447, 10, -2 }, { 12, 10, -2 }, { 55, 10, -2 }, { -2, 10, -2 }, { -264, 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 { 1057523, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 26, 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 { 3, 11, 13, 8, 2, 28, 12, 5, 7, 22, 25, 24, 6, 1, 14, 9, 26, 10, 18, 4, 27, 20, 30, 16, 15, 17, 23, 19, 29, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "37", "1 -0.57", "10 0.91", "11 0.03", "12 -0.01", "13 0.18", "14 0.09", "15 -0.15", "16 0.38", "17 -0.05", "18 -0.15", "19 -0.15", "2 -0.52", "20 -0.15", "21 0.13", "22 0.13", "23 0.54", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.15", "28 0.06", "29 0.15", "3 -0.52", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.37", "4 -0.52", "5 -0.52", "6 -0.63", "7 -0.52", "8 -0.41", "9 0.91" } }, { 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 { 6, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 6 11 12 13 16 rings", "6 11 13 15 18 24 26 rings", "6 14 19 20 21 22 25 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }