PC-Compounds ::= { { id { id cid 53422646 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { o, o, o, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 4, 42, 23, 57, 23, 5, 6, 24, 10, 25, 26, 11, 27, 28, 8, 9, 29, 30, 13, 31, 32, 12, 33, 34, 14, 35, 36, 12, 37, 40, 15, 38, 39, 16, 41, 43, 44, 45, 17, 46, 20, 47, 48, 19, 21, 49, 50, 22, 51, 52, 21, 53, 54, 23, 55, 56 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity any, type tetrahedral }, planar { left 11, ltop 6, lbottom 37, right 12, rtop 9, rbottom 40, parity any, type planar }, planar { left 14, ltop 10, lbottom 41, right 16, rtop 17, rbottom 46, parity any, type planar }, planar { left 20, ltop 17, lbottom 53, right 21, rtop 18, rbottom 54, parity any, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -21509, 10, -4 }, { 14398, 10, -4 }, { 25566, 10, -4 }, { -12422, 10, -4 }, { -18993, 10, -4 }, { 697, 10, -4 }, { 38917, 10, -4 }, { 27952, 10, -4 }, { 34018, 10, -4 }, { -32488, 10, -4 }, { 1128, 10, -3 }, { 23466, 10, -4 }, { 3301, 10, -3 }, { -31291, 10, -4 }, { 2236, 10, -3 }, { -37115, 10, -4 }, { -36092, 10, -4 }, { -12104, 10, -4 }, { 1672, 10, -4 }, { -29733, 10, -4 }, { -18369, 10, -4 }, { 1576, 10, -4 }, { 15206, 10, -4 }, { -10509, 10, -4 }, { -12345, 10, -4 }, { -20733, 10, -4 }, { 4204, 10, -4 }, { -1202, 10, -4 }, { 4712, 10, -3 }, { 43096, 10, -4 }, { 23637, 10, -4 }, { 19824, 10, -4 }, { 30438, 10, -4 }, { 42555, 10, -4 }, { -3649, 10, -3 }, { -39728, 10, -4 }, { 898, 10, -3 }, { 36861, 10, -4 }, { 41417, 10, -4 }, { 26039, 10, -4 }, { -25362, 10, -4 }, { -232, 10, -2 }, { 13894, 10, -4 }, { 26486, 10, -4 }, { 18619, 10, -4 }, { -43119, 10, -4 }, { -3061, 10, -3 }, { -46198, 10, -4 }, { -18659, 10, -4 }, { -11021, 10, -4 }, { 5868, 10, -4 }, { 8496, 10, -4 }, { -34867, 10, -4 }, { -13248, 10, -4 }, { -1991, 10, -4 }, { -5147, 10, -4 }, { 23122, 10, -4 } }, y { { 21757, 10, -4 }, { -6082, 10, -4 }, { -23726, 10, -4 }, { 22704, 10, -4 }, { 3116, 10, -3 }, { 28817, 10, -4 }, { 11153, 10, -4 }, { 2738, 10, -4 }, { 24906, 10, -4 }, { 25628, 10, -4 }, { 29616, 10, -4 }, { 24144, 10, -4 }, { -10743, 10, -4 }, { 11832, 10, -4 }, { -1883, 10, -3 }, { 977, 10, -4 }, { -12757, 10, -4 }, { -38806, 10, -4 }, { -34294, 10, -4 }, { -22382, 10, -4 }, { -29032, 10, -4 }, { -21306, 10, -4 }, { -17474, 10, -4 }, { 12518, 10, -4 }, { 32011, 10, -4 }, { 4133, 10, -3 }, { 2302, 10, -3 }, { 38915, 10, -4 }, { 1263, 10, -3 }, { 563, 10, -3 }, { 8405, 10, -4 }, { 896, 10, -4 }, { 30606, 10, -4 }, { 30454, 10, -4 }, { 32278, 10, -4 }, { 25813, 10, -4 }, { 35243, 10, -4 }, { -16646, 10, -4 }, { -9084, 10, -4 }, { 18727, 10, -4 }, { 1084, 10, -3 }, { 3076, 10, -3 }, { -20933, 10, -4 }, { -28376, 10, -4 }, { -13409, 10, -4 }, { 2029, 10, -4 }, { -12507, 10, -4 }, { -16315, 10, -4 }, { -40624, 10, -4 }, { -48415, 10, -4 }, { -42332, 10, -4 }, { -33184, 10, -4 }, { -24069, 10, -4 }, { -27447, 10, -4 }, { -13034, 10, -4 }, { -22431, 10, -4 }, { -3431, 10, -4 } }, z { { 19468, 10, -4 }, { 28438, 10, -4 }, { 1941, 10, -3 }, { 8494, 10, -4 }, { -2541, 10, -4 }, { 136, 10, -2 }, { -11145, 10, -4 }, { -17762, 10, -4 }, { -6469, 10, -4 }, { -7344, 10, -4 }, { 2996, 10, -4 }, { 4188, 10, -4 }, { -22962, 10, -4 }, { -13138, 10, -4 }, { -30207, 10, -4 }, { -7832, 10, -4 }, { -13789, 10, -4 }, { 2756, 10, -4 }, { 7794, 10, -4 }, { -419, 10, -3 }, { -676, 10, -3 }, { 15892, 10, -4 }, { 21104, 10, -4 }, { 4942, 10, -4 }, { -11208, 10, -4 }, { 1205, 10, -4 }, { 22236, 10, -4 }, { 17459, 10, -4 }, { -18277, 10, -4 }, { -2633, 10, -4 }, { -26107, 10, -4 }, { -10635, 10, -4 }, { -15131, 10, -4 }, { -2394, 10, -4 }, { -15093, 10, -4 }, { 891, 10, -4 }, { -6007, 10, -4 }, { -14561, 10, -4 }, { -29805, 10, -4 }, { 13255, 10, -4 }, { -22196, 10, -4 }, { 22734, 10, -4 }, { -23596, 10, -4 }, { -33615, 10, -4 }, { -38948, 10, -4 }, { 1176, 10, -4 }, { -23286, 10, -4 }, { -16121, 10, -4 }, { 11361, 10, -4 }, { -2417, 10, -4 }, { 13981, 10, -4 }, { -736, 10, -4 }, { 525, 10, -3 }, { -16218, 10, -4 }, { 9657, 10, -4 }, { 24473, 10, -4 }, { 32057, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032F2A3600000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 57686, 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 { 40654, 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 { "11828532 37 16743949932205663035", "13402501 40 17981608483018901541", "13615921 28 18122029157575724238", "14251740 79 18190185770426433924", "14251757 17 18268718388065593574", "20600515 1 17981858896913641344", "20765182 20 16464193543718493991", "35225 105 17251241224096054567", "469060 322 16952557898652949579", "474144 1 17899414190552470951", "58250162 1 17908702826160969574" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 673, 10, -2 }, { 578, 10, -2 }, { 269, 10, -2 }, { 64, 10, -2 }, { 23, 10, -2 }, { -21, 10, -2 }, { -103, 10, -2 }, { 435, 10, -2 }, { -192, 10, -2 }, { -148, 10, -2 }, { 195, 10, -2 }, { 183, 10, -2 }, { 53, 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 { 854751, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2816, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 25, 109, 40, 48, 116, 67, 29, 28, 45, 36, 85, 55, 77, 76, 115, 16, 56, 62, 1, 113, 10, 93, 60, 120, 26, 14, 65, 111, 87, 106, 53, 108, 22, 122, 33, 78, 19, 121, 84, 103, 75, 30, 63, 54, 70, 95, 5, 38, 21, 6, 86, 57, 32, 3, 50, 99, 79, 12, 90, 64, 71, 49, 123, 80, 101, 92, 117, 69, 17, 42, 9, 96, 41, 98, 97, 2, 58, 43, 107, 11, 7, 34, 35, 24, 66, 82, 44, 46, 74, 91, 112, 81, 39, 88, 37, 110, 47, 118, 31, 104, 94, 114, 27, 68, 20, 59, 23, 102, 73, 124, 61, 83, 15, 72, 100, 8, 89, 13, 119, 52, 105, 51, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.68", "10 0.14", "11 -0.29", "12 -0.29", "14 -0.29", "16 -0.29", "17 0.28", "18 0.14", "2 -0.65", "20 -0.29", "21 -0.29", "22 0.06", "23 0.66", "3 -0.57", "37 0.15", "4 0.28", "40 0.15", "41 0.15", "42 0.4", "46 0.15", "53 0.15", "54 0.15", "57 0.5", "6 0.14", "9 0.14" } }, { 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 { 15, 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 { "8", "1 1 acceptor", "1 1 donor", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 18 19 21 22 hydrophobe", "5 7 8 9 12 13 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers 1 } } }