PC-Compounds ::= { { id { id cid 56151009 }, 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 }, element { f, f, f, f, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 23, 25, 25, 25, 16, 10, 11, 28, 16, 19, 36, 9, 10, 12, 11, 13, 14, 15, 16, 26, 27, 17, 29, 30, 31, 32, 18, 33, 18, 34, 35, 20, 22, 21, 37, 23, 25, 24, 38, 24, 39 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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, 38, 39 }, conformers { { x { { 54445, 10, -4 }, { 53863, 10, -4 }, { 64374, 10, -4 }, { 62712, 10, -4 }, { -9387, 10, -4 }, { -50112, 10, -4 }, { 6523, 10, -4 }, { -30702, 10, -4 }, { -39032, 10, -4 }, { -37791, 10, -4 }, { -51148, 10, -4 }, { -1691, 10, -3 }, { -37422, 10, -4 }, { -34112, 10, -4 }, { -61775, 10, -4 }, { -6293, 10, -4 }, { -47968, 10, -4 }, { -59948, 10, -4 }, { 18766, 10, -4 }, { 30788, 10, -4 }, { 42854, 10, -4 }, { 18811, 10, -4 }, { 42898, 10, -4 }, { 30876, 10, -4 }, { 55689, 10, -4 }, { -16363, 10, -4 }, { -14083, 10, -4 }, { -57424, 10, -4 }, { -28145, 10, -4 }, { -24554, 10, -4 }, { -41613, 10, -4 }, { -33124, 10, -4 }, { -71107, 10, -4 }, { -46782, 10, -4 }, { -68008, 10, -4 }, { 735, 10, -3 }, { 3067, 10, -3 }, { 9934, 10, -4 }, { 30929, 10, -4 } }, y { { -14039, 10, -4 }, { 11766, 10, -4 }, { 9715, 10, -4 }, { -7297, 10, -4 }, { -3717, 10, -4 }, { 13472, 10, -4 }, { 5934, 10, -4 }, { 9339, 10, -4 }, { -209, 10, -3 }, { 18735, 10, -4 }, { 764, 10, -4 }, { 10864, 10, -4 }, { -14628, 10, -4 }, { 3231, 10, -3 }, { -833, 10, -3 }, { 342, 10, -3 }, { -23823, 10, -4 }, { -20702, 10, -4 }, { 844, 10, -4 }, { 4441, 10, -4 }, { -569, 10, -4 }, { -7765, 10, -4 }, { -9177, 10, -4 }, { -12775, 10, -4 }, { 3306, 10, -4 }, { 7168, 10, -4 }, { 2146, 10, -3 }, { 1819, 10, -3 }, { -17221, 10, -4 }, { 32146, 10, -4 }, { 36563, 10, -4 }, { 39021, 10, -4 }, { -591, 10, -3 }, { -3351, 10, -3 }, { -27994, 10, -4 }, { 12132, 10, -4 }, { 11158, 10, -4 }, { -11007, 10, -4 }, { -19479, 10, -4 } }, z { { 14914, 10, -4 }, { -17914, 10, -4 }, { 1009, 10, -4 }, { -12341, 10, -4 }, { 9753, 10, -4 }, { 7134, 10, -4 }, { -457, 10, -3 }, { -281, 10, -3 }, { -4389, 10, -4 }, { 4315, 10, -4 }, { 1941, 10, -4 }, { -7896, 10, -4 }, { -10616, 10, -4 }, { 8789, 10, -4 }, { 2359, 10, -4 }, { 266, 10, -4 }, { -10278, 10, -4 }, { -3883, 10, -4 }, { 38, 10, -3 }, { -5712, 10, -4 }, { -829, 10, -4 }, { 11355, 10, -4 }, { 10147, 10, -4 }, { 16239, 10, -4 }, { -7361, 10, -4 }, { -18217, 10, -4 }, { -8232, 10, -4 }, { 12277, 10, -4 }, { -15638, 10, -4 }, { 14128, 10, -4 }, { 15538, 10, -4 }, { 197, 10, -4 }, { 7334, 10, -4 }, { -15061, 10, -4 }, { -374, 10, -3 }, { -12599, 10, -4 }, { -14262, 10, -4 }, { 16597, 10, -4 }, { 24784, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0358CBE100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 485921, 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 { 35613, 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 18335422365477630443", "10595046 47 18408323285150223448", "10912923 1 18260546693241681888", "11056379 131 18343866589573531869", "11315181 36 18410293627636689117", "11524674 6 16128657466362090399", "11545043 162 17418089914529556939", "12107183 9 17688304586565039257", "12236239 1 18187644687179466701", "12403259 415 16917062261261588808", "12516196 113 18260265261151509452", "12596602 18 18411134723439750312", "12616971 3 17968373438375317706", "12788726 201 18411981369231789235", "13167823 11 18335978688459979523", "13288520 33 18343021116903209031", "13583140 156 17417512636897506523", "13782708 43 16917063404044968247", "14528608 73 18186803591118008084", "14856354 85 18343304794908505743", "15183329 4 17894911832635275450", "15250474 111 18335690633477950587", "15348495 7 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15002696931392564851", "335352 9 17530689806501034142", "34797466 226 17775290503904216724", "351380 3 18335414690782646071", "397830 11 17059478776876691826", "4015057 19 17022912284438977621", "4325135 7 18187364337252183262", "497634 4 18334292050782270965", "5104073 3 18131061649618558633", "5265222 85 17702666704137461310", "7495541 125 18271517671840233304", "90127 26 16558739101207910609" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46956, 10, -2 }, { 1781, 10, -2 }, { 222, 10, -2 }, { 128, 10, -2 }, { 1149, 10, -2 }, { 78, 10, -2 }, { 7, 10, -2 }, { -413, 10, -2 }, { -189, 10, -2 }, { -405, 10, -2 }, { 2, 10, -1 }, { 153, 10, -2 }, { -22, 10, -2 }, { -232, 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 { 1032135, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2547, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 65, 43, 58, 47, 32, 61, 13, 12, 59, 42, 27, 26, 37, 67, 46, 52, 54, 62, 63, 55, 15, 31, 20, 39, 50, 60, 28, 29, 48, 23, 19, 36, 66, 3, 8, 17, 9, 57, 16, 2, 38, 35, 21, 53, 6, 64, 49, 41, 18, 51, 30, 56, 44, 14, 40, 33, 22, 25, 34, 11, 4, 24, 7, 5, 10, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.19", "10 -0.33", "11 -0.15", "12 0.24", "13 -0.15", "14 0.18", "15 -0.15", "16 0.57", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.34", "20 -0.15", "21 -0.14", "22 -0.15", "23 0.19", "24 -0.15", "25 1.16", "28 0.27", "29 0.15", "3 -0.34", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "5 -0.57", "6 0.03", "7 -0.55", "8 -0.18" } }, { 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 { 5, 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 { "7", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 donor", "5 6 8 9 10 11 rings", "6 19 20 21 22 23 24 rings", "6 9 11 13 15 17 18 rings" } } }, count { heavy-atom 25, 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 3 } } }