PC-Compounds ::= { { id { id cid 4618 }, 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 }, element { s, s, p, o, o, o, o, 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, 1, 2, 2, 3, 3, 3, 4, 5, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 6, 8, 10, 3, 9, 4, 5, 7, 12, 13, 9, 14, 15, 16, 17, 11, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 6, top 8, bottom 10, below -1, 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 }, conformers { { x { { -33312, 10, -4 }, { 7462, 10, -4 }, { 24847, 10, -4 }, { 37891, 10, -4 }, { 26189, 10, -4 }, { -32959, 10, -4 }, { 24873, 10, -4 }, { -19486, 10, -4 }, { -6231, 10, -4 }, { -463, 10, -2 }, { -60096, 10, -4 }, { 50772, 10, -4 }, { 26351, 10, -4 }, { -20209, 10, -4 }, { -20765, 10, -4 }, { -5589, 10, -4 }, { -51, 10, -2 }, { -45361, 10, -4 }, { -44788, 10, -4 }, { -61381, 10, -4 }, { -6185, 10, -3 }, { -67785, 10, -4 }, { 52114, 10, -4 }, { 52089, 10, -4 }, { 58268, 10, -4 }, { 32653, 10, -4 }, { 16162, 10, -4 }, { 30337, 10, -4 } }, y { { 47, 10, -4 }, { 8012, 10, -4 }, { 343, 10, -3 }, { 6932, 10, -4 }, { -12623, 10, -4 }, { -14909, 10, -4 }, { 10844, 10, -4 }, { 5582, 10, -4 }, { 2757, 10, -4 }, { 5116, 10, -4 }, { 2016, 10, -4 }, { 4123, 10, -4 }, { -21327, 10, -4 }, { 294, 10, -4 }, { 16319, 10, -4 }, { 8067, 10, -4 }, { -7934, 10, -4 }, { 15885, 10, -4 }, { -6, 10, -3 }, { -8728, 10, -4 }, { 7139, 10, -4 }, { 5273, 10, -4 }, { -6655, 10, -4 }, { 9119, 10, -4 }, { 7879, 10, -4 }, { -17356, 10, -4 }, { -22748, 10, -4 }, { -30996, 10, -4 } }, z { { 5525, 10, -4 }, { -8616, 10, -4 }, { 2264, 10, -4 }, { -6789, 10, -4 }, { 4459, 10, -4 }, { 5702, 10, -4 }, { 15384, 10, -4 }, { -4976, 10, -4 }, { 1882, 10, -4 }, { -5984, 10, -4 }, { -548, 10, -4 }, { -158, 10, -3 }, { -6723, 10, -4 }, { -14543, 10, -4 }, { -673, 10, -3 }, { 11439, 10, -4 }, { 3969, 10, -4 }, { -7696, 10, -4 }, { -15509, 10, -4 }, { 1144, 10, -4 }, { 8972, 10, -4 }, { -7623, 10, -4 }, { -391, 10, -4 }, { 8053, 10, -4 }, { -8586, 10, -4 }, { -14716, 10, -4 }, { -10407, 10, -4 }, { -3552, 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 "0000120A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 58633, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 10149, 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 { "10366900 7 18202566185160174201", "12500047 106 18411417349494011179", "12815109 37 17749107803019694589", "12932764 1 17846205653335864364", "13533116 47 18130224857510014003", "14123238 8 17458343048603333717", "14251717 144 18342456997896296054", "14251718 22 17967253122168702189", "14252887 29 18040442070373824464", "15242433 33 18113900463800498379", "15375358 24 18040157322478995147", "17802600 8 10375874065054521003", "17834072 33 18201996647053974695", "17834072 8 17385718102602659749", "17834076 25 18409729569259822149", "20279233 1 17894919515993696595", "20645477 56 18186517714100713813", "20645477 70 18339079280995951119", "22485316 2 18260267451690052487", "23402539 116 17530679939953333196", "23557571 272 16298379128775360580", "300161 21 18335414677813055885", "351380 180 10159697984505846853", "522135 26 18201718431487904156", "58051976 100 18338515356759803679", "58051976 378 18335143089708609980" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25561, 10, -2 }, { 1211, 10, -2 }, { 143, 10, -2 }, { 1, 10, 0 }, { 876, 10, -2 }, { 92, 10, -2 }, { 13, 10, -2 }, { -48, 10, -2 }, { -42, 10, -2 }, { -112, 10, -2 }, { -9, 10, -2 }, { -31, 10, -2 }, { -14, 10, -2 }, { 62, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 425208, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 176, 10, 0 } } } } }, 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, 52, 148, 28, 90, 154, 20, 16, 153, 35, 141, 133, 38, 46, 15, 106, 147, 124, 68, 174, 2, 44, 51, 69, 81, 3, 156, 55, 33, 54, 172, 100, 143, 17, 72, 103, 126, 113, 97, 117, 104, 114, 27, 160, 4, 173, 157, 59, 26, 66, 60, 130, 132, 77, 25, 96, 23, 32, 128, 169, 152, 84, 63, 112, 107, 29, 168, 87, 95, 30, 21, 39, 76, 137, 93, 18, 145, 65, 159, 85, 99, 45, 127, 7, 129, 166, 131, 116, 125, 31, 163, 122, 136, 135, 171, 22, 105, 78, 110, 123, 43, 88, 119, 5, 175, 14, 82, 10, 40, 109, 47, 41, 67, 36, 80, 42, 11, 64, 164, 94, 115, 57, 19, 92, 142, 108, 48, 89, 70, 75, 138, 12, 165, 155, 37, 146, 34, 50, 79, 83, 9, 101, 102, 24, 140, 162, 71, 6, 161, 49, 111, 13, 150, 91, 134, 121, 56, 61, 73, 118, 151, 170, 167, 53, 86, 158, 74, 8, 144, 139, 149, 120, 58, 62, 98 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 0.11", "10 0.19", "12 0.28", "13 0.28", "2 -0.48", "3 1.49", "4 -0.55", "5 -0.55", "6 -0.5", "7 -0.7", "8 0.19", "9 0.23" } }, { 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 { 7, 10, 0 } }, { 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 { "2", "1 6 acceptor", "1 7 acceptor" } } }, count { heavy-atom 13, 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 1 } } }