PC-Compounds ::= { { id { id cid 57370015 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 19, 20, 20, 21, 22 }, aid2 { 4, 5, 23, 53, 23, 5, 6, 24, 7, 25, 8, 26, 27, 9, 28, 29, 30, 31, 32, 10, 33, 11, 34, 12, 35, 36, 13, 37, 16, 38, 15, 17, 39, 40, 18, 41, 42, 20, 43, 44, 23, 45, 46, 21, 47, 21, 22, 48, 49, 22, 50, 51, 52 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, 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, double, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 7, bottom 4, below 25, parity counterclockwise, type tetrahedral }, planar { left 9, ltop 7, lbottom 33, right 10, rtop 11, rbottom 34, parity any, type planar }, planar { left 12, ltop 11, lbottom 37, right 13, rtop 16, rbottom 38, parity any, type planar }, planar { left 18, ltop 15, lbottom 47, right 21, rtop 19, rbottom 51, parity any, type planar }, planar { left 20, ltop 16, lbottom 50, right 22, rtop 19, rbottom 52, 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 }, conformers { { x { { -14448, 10, -4 }, { -58328, 10, -4 }, { -39946, 10, -4 }, { -9126, 10, -4 }, { -9614, 10, -4 }, { 3565, 10, -4 }, { 2655, 10, -4 }, { 1839, 10, -4 }, { 12674, 10, -4 }, { 25564, 10, -4 }, { 35582, 10, -4 }, { 40618, 10, -4 }, { 3863, 10, -3 }, { -27322, 10, -4 }, { -22747, 10, -4 }, { 4367, 10, -3 }, { -40875, 10, -4 }, { -9816, 10, -4 }, { 1419, 10, -3 }, { 32545, 10, -4 }, { 1301, 10, -4 }, { 25319, 10, -4 }, { -45932, 10, -4 }, { -16036, 10, -4 }, { -16801, 10, -4 }, { 11122, 10, -4 }, { 7848, 10, -4 }, { 7374, 10, -4 }, { -57, 10, -3 }, { -5255, 10, -4 }, { 11394, 10, -4 }, { -1964, 10, -4 }, { 8841, 10, -4 }, { 29411, 10, -4 }, { 44065, 10, -4 }, { 31224, 10, -4 }, { 46172, 10, -4 }, { 33213, 10, -4 }, { -19808, 10, -4 }, { -27995, 10, -4 }, { -21816, 10, -4 }, { -30339, 10, -4 }, { 48705, 10, -4 }, { 51188, 10, -4 }, { -4012, 10, -3 }, { -48322, 10, -4 }, { -9701, 10, -4 }, { 13012, 10, -4 }, { 16907, 10, -4 }, { 30078, 10, -4 }, { 1142, 10, -4 }, { 27809, 10, -4 }, { -61715, 10, -4 } }, y { { -29553, 10, -4 }, { -3815, 10, -4 }, { -1099, 10, -4 }, { -16996, 10, -4 }, { -28945, 10, -4 }, { -13232, 10, -4 }, { -37172, 10, -4 }, { -9596, 10, -4 }, { -30537, 10, -4 }, { -27878, 10, -4 }, { -2125, 10, -3 }, { -8425, 10, -4 }, { 3665, 10, -4 }, { 16136, 10, -4 }, { 25339, 10, -4 }, { 16427, 10, -4 }, { 9653, 10, -4 }, { 32152, 10, -4 }, { 38154, 10, -4 }, { 26298, 10, -4 }, { 31281, 10, -4 }, { 28287, 10, -4 }, { 1107, 10, -4 }, { -8832, 10, -4 }, { -29019, 10, -4 }, { -21102, 10, -4 }, { -4654, 10, -4 }, { -40424, 10, -4 }, { -46434, 10, -4 }, { -1333, 10, -4 }, { -6513, 10, -4 }, { -18087, 10, -4 }, { -27612, 10, -4 }, { -30937, 10, -4 }, { -28038, 10, -4 }, { -19521, 10, -4 }, { -9187, 10, -4 }, { 4431, 10, -4 }, { 8331, 10, -4 }, { 21873, 10, -4 }, { 19544, 10, -4 }, { 33047, 10, -4 }, { 1452, 10, -3 }, { 20864, 10, -4 }, { 3311, 10, -4 }, { 17476, 10, -4 }, { 3818, 10, -3 }, { 44443, 10, -4 }, { 44865, 10, -4 }, { 32318, 10, -4 }, { 25366, 10, -4 }, { 2222, 10, -3 }, { -9291, 10, -4 } }, z { { -16935, 10, -4 }, { 10717, 10, -4 }, { 2376, 10, -3 }, { -12526, 10, -4 }, { -3453, 10, -4 }, { -19171, 10, -4 }, { -852, 10, -4 }, { -33736, 10, -4 }, { 8156, 10, -4 }, { 5543, 10, -4 }, { 14537, 10, -4 }, { 8609, 10, -4 }, { 14075, 10, -4 }, { 4768, 10, -4 }, { -6595, 10, -4 }, { 7999, 10, -4 }, { 1917, 10, -4 }, { -3178, 10, -4 }, { -7171, 10, -4 }, { 5992, 10, -4 }, { -10634, 10, -4 }, { -5146, 10, -4 }, { 13326, 10, -4 }, { -11071, 10, -4 }, { 4628, 10, -4 }, { -18869, 10, -4 }, { -13847, 10, -4 }, { -10203, 10, -4 }, { 4073, 10, -4 }, { -34892, 10, -4 }, { -38095, 10, -4 }, { -39511, 10, -4 }, { 17922, 10, -4 }, { -4182, 10, -4 }, { 15998, 10, -4 }, { 24452, 10, -4 }, { -714, 10, -4 }, { 23476, 10, -4 }, { 6518, 10, -4 }, { 14108, 10, -4 }, { -1586, 10, -3 }, { -8376, 10, -4 }, { -1559, 10, -4 }, { 14628, 10, -4 }, { -6985, 10, -4 }, { 56, 10, -4 }, { 5871, 10, -4 }, { 1736, 10, -4 }, { -15403, 10, -4 }, { 14728, 10, -4 }, { -19762, 10, -4 }, { -13849, 10, -4 }, { 18118, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036B659F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 132049, 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 { 30505, 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 { "12038231 1 18265874914047769708", "12539773 59 17700412765213810122", "12717326 69 17391385123061316835", "12788726 201 17261325107269558389", "14725015 67 15958061266232815464", "16120349 306 18126284375102399961", "20765182 20 18337126574262394801", "5047190 2 18197211671392877479", "5309563 4 18263082136880143392", "6438718 38 17843679100469999724" } }, { 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 }, { 876, 10, -2 }, { 597, 10, -2 }, { 218, 10, -2 }, { 592, 10, -2 }, { 73, 10, -2 }, { 135, 10, -2 }, { 157, 10, -2 }, { -735, 10, -2 }, { -28, 10, -1 }, { 133, 10, -2 }, { 88, 10, -2 }, { -108, 10, -2 }, { -59, 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 { 873844, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2772, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 116, 103, 72, 93, 92, 113, 58, 19, 47, 21, 54, 108, 26, 55, 57, 89, 112, 3, 91, 121, 41, 12, 28, 99, 7, 117, 96, 64, 79, 44, 22, 51, 77, 84, 123, 90, 36, 30, 13, 14, 23, 70, 114, 105, 71, 104, 18, 82, 68, 11, 86, 49, 15, 56, 75, 73, 6, 32, 67, 45, 17, 50, 127, 80, 65, 42, 20, 33, 101, 39, 95, 2, 37, 34, 122, 88, 76, 124, 66, 43, 110, 5, 74, 63, 107, 16, 46, 25, 78, 98, 61, 31, 69, 106, 111, 27, 9, 102, 125, 100, 109, 38, 83, 85, 8, 87, 118, 59, 35, 40, 81, 97, 94, 4, 60, 126, 10, 52, 120, 115, 62, 119, 29, 24, 53, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.3", "10 -0.29", "11 0.28", "12 -0.29", "13 -0.29", "15 0.14", "16 0.28", "17 0.06", "18 -0.29", "19 0.28", "2 -0.65", "20 -0.29", "21 -0.29", "22 -0.29", "23 0.66", "24 0.1", "25 0.1", "3 -0.57", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "4 -0.05", "47 0.15", "5 -0.05", "50 0.15", "51 0.15", "52 0.15", "53 0.5", "6 0.09", "7 0.23", "9 -0.29" } }, { 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 { 136, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 8 hydrophobe", "3 2 3 23 anion", "4 14 15 17 18 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 0, bond-chiral-undef 4, isotope-atom 0, covalent-unit 1, tautomers 1 } } }