PC-Compounds ::= { { id { id cid 644842 }, 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, 38, 39, 40, 41, 42, 43 }, element { f, o, o, o, o, n, n, c, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 26, 26, 26 }, aid2 { 20, 11, 12, 25, 26, 25, 9, 11, 13, 12, 16, 32, 9, 10, 12, 27, 28, 29, 11, 30, 31, 14, 15, 17, 33, 18, 34, 19, 21, 20, 35, 20, 36, 22, 25, 23, 37, 24, 38, 24, 39, 40, 41, 42, 43 }, order { single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 27, parity any, type tetrahedral } }, 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, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 76036, 10, -4 }, { 24659, 10, -4 }, { 163, 10, -4 }, { -59021, 10, -4 }, { -40014, 10, -4 }, { 24774, 10, -4 }, { -19388, 10, -4 }, { 196, 10, -3 }, { 15353, 10, -4 }, { 5531, 10, -4 }, { 19494, 10, -4 }, { -5696, 10, -4 }, { 37924, 10, -4 }, { 46972, 10, -4 }, { 41833, 10, -4 }, { -29737, 10, -4 }, { 59827, 10, -4 }, { 54688, 10, -4 }, { -43008, 10, -4 }, { 63684, 10, -4 }, { -26246, 10, -4 }, { -53044, 10, -4 }, { -36281, 10, -4 }, { -49681, 10, -4 }, { -46863, 10, -4 }, { -63921, 10, -4 }, { -4055, 10, -4 }, { 18374, 10, -4 }, { 15125, 10, -4 }, { 5975, 10, -4 }, { -1245, 10, -4 }, { -2243, 10, -3 }, { 44673, 10, -4 }, { 35265, 10, -4 }, { 66844, 10, -4 }, { 57713, 10, -4 }, { -16165, 10, -4 }, { -63573, 10, -4 }, { -33679, 10, -4 }, { -5749, 10, -3 }, { -57056, 10, -4 }, { -73634, 10, -4 }, { -65221, 10, -4 } }, y { { -12528, 10, -4 }, { 15959, 10, -4 }, { -11493, 10, -4 }, { 10466, 10, -4 }, { 19687, 10, -4 }, { 8188, 10, -4 }, { 1428, 10, -4 }, { 11681, 10, -4 }, { 8811, 10, -4 }, { 18952, 10, -4 }, { 14118, 10, -4 }, { -914, 10, -4 }, { 2852, 10, -4 }, { 3226, 10, -4 }, { -2756, 10, -4 }, { -7945, 10, -4 }, { -1969, 10, -4 }, { -7949, 10, -4 }, { -3966, 10, -4 }, { -7557, 10, -4 }, { -21101, 10, -4 }, { -13376, 10, -4 }, { -30511, 10, -4 }, { -26649, 10, -4 }, { 9819, 10, -4 }, { 23526, 10, -4 }, { 18038, 10, -4 }, { 17092, 10, -4 }, { -496, 10, -4 }, { 29779, 10, -4 }, { 16711, 10, -4 }, { 10949, 10, -4 }, { 74, 10, -2 }, { -3191, 10, -4 }, { -1667, 10, -4 }, { -12273, 10, -4 }, { -24931, 10, -4 }, { -1068, 10, -3 }, { -40849, 10, -4 }, { -33972, 10, -4 }, { 28533, 10, -4 }, { 22408, 10, -4 }, { 29422, 10, -4 } }, z { { 5885, 10, -4 }, { -2275, 10, -3 }, { -677, 10, -4 }, { 8486, 10, -4 }, { -656, 10, -4 }, { -219, 10, -4 }, { 1436, 10, -4 }, { 4274, 10, -4 }, { 10804, 10, -4 }, { -8577, 10, -4 }, { -1182, 10, -3 }, { 1386, 10, -4 }, { 1349, 10, -4 }, { -9298, 10, -4 }, { 13539, 10, -4 }, { -862, 10, -4 }, { -7767, 10, -4 }, { 15071, 10, -4 }, { -476, 10, -4 }, { 4417, 10, -4 }, { -3499, 10, -4 }, { -278, 10, -3 }, { -5804, 10, -4 }, { -5444, 10, -4 }, { 2271, 10, -4 }, { 1171, 10, -3 }, { 10884, 10, -4 }, { 17323, 10, -4 }, { 16545, 10, -4 }, { -6995, 10, -4 }, { -16867, 10, -4 }, { 3279, 10, -4 }, { -19004, 10, -4 }, { 22163, 10, -4 }, { -16052, 10, -4 }, { 24563, 10, -4 }, { -3959, 10, -4 }, { -2724, 10, -4 }, { -7888, 10, -4 }, { -7274, 10, -4 }, { 18603, 10, -4 }, { 166, 10, -2 }, { 2587, 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 "0009D6EA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 849955, 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 { 35522, 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 { "10165383 225 18271247107035652369", "10299344 5 18260268542759536290", "10319926 262 18131059463569589745", "10595046 47 18120939661558507261", "11488393 25 14491292151547258976", "11524674 6 17346876754170348039", "11545043 162 17917425471169027467", "11796584 16 18272937124340640606", "12107183 9 18409731725312585209", "12166972 35 18337391646600823904", "12236239 1 18334577962438923408", "12596602 18 18201433714370041994", "12616971 3 18040441005459493965", "12730499 353 14418135111054773144", "13009979 54 18334580191537843829", "13073987 5 18267022941257031657", "13590594 115 17530683186643577252", "13782708 43 17488741323780724103", "15021287 119 17748831808516556677", "15183329 4 18187359934926639414", "15348495 7 17846491586488329842", "15537594 2 17968090893735719674", "15788980 27 18409169947552523403", "17492 89 17976538630956983315", "17844677 252 18271809080891650769", "18643901 69 18262522473589436326", "19489759 90 17775002384438662249", "20612939 158 17386006225529537204", "21033648 29 17203032054302012962", "21267235 1 18335985376262382859", "21304303 282 16986895449430785611", "21315763 178 18187078456187679114", "21792961 116 14346075279655271736", "220451 1 18261111859508841778", "221357 26 16588012537646214102", "22950370 63 18187078473188076502", "23081809 10 18260833734574966972", "23522609 53 18043274433818318980", "23559900 14 18130781304265914264", "23569943 247 17605259706265422106", "24771293 8 18114740564517027124", "25147074 1 18260839231864528932", "3004659 81 18334576876097001822", "335352 9 18411979161813881781", "351380 3 18113893871289677130", "397830 11 17702931669396919322", "4214541 1 18342176695962186561", "4340502 62 14405193901649462198", "5104073 3 18270121343744427929", "5385378 56 18128265484829036531", "559249 180 18411698790374753519", "59755656 215 18202006473459106607", "7226269 152 17917431999672525689", "960060 61 17603584175393660310" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49435, 10, -2 }, { 179, 10, -1 }, { 255, 10, -2 }, { 126, 10, -2 }, { 883, 10, -2 }, { 79, 10, -2 }, { 18, 10, -2 }, { 333, 10, -2 }, { -365, 10, -2 }, { -498, 10, -2 }, { 3, 10, -1 }, { 138, 10, -2 }, { -42, 10, -2 }, { -247, 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 { 107282, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2715, 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 { 1, 41, 105, 45, 102, 35, 109, 30, 68, 100, 87, 73, 33, 37, 43, 66, 26, 101, 25, 86, 78, 72, 110, 67, 76, 71, 79, 75, 96, 5, 103, 69, 112, 42, 83, 20, 70, 19, 13, 48, 82, 90, 63, 47, 17, 84, 65, 57, 40, 108, 34, 59, 56, 11, 104, 98, 61, 52, 21, 114, 95, 38, 49, 85, 60, 44, 27, 9, 50, 18, 58, 107, 24, 88, 62, 36, 99, 53, 111, 29, 77, 115, 31, 89, 55, 51, 93, 14, 113, 10, 16, 32, 54, 106, 15, 74, 28, 94, 92, 81, 64, 3, 6, 46, 91, 8, 97, 12, 80, 4, 23, 39, 2, 22, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.19", "10 0.06", "11 0.57", "12 0.57", "13 0.12", "14 -0.15", "15 -0.15", "16 0.12", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 0.19", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.63", "26 0.28", "3 -0.57", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.43", "40 0.15", "5 -0.57", "6 -0.48", "7 -0.55", "8 0.06", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 68, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 7 donor", "5 6 8 9 10 11 rings", "6 13 14 15 17 18 20 rings", "6 16 19 21 22 23 24 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }