PC-Compounds ::= { { id { id cid 69933185 }, 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, 58, 59, 60, 61, 62 }, element { o, o, o, o, o, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 6, 9, 8, 39, 10, 41, 17, 25, 17, 7, 10, 27, 8, 28, 29, 9, 30, 11, 31, 12, 32, 14, 33, 34, 13, 35, 36, 15, 37, 38, 16, 40, 17, 42, 43, 18, 44, 19, 45, 46, 22, 47, 21, 23, 48, 49, 22, 50, 51, 52, 24, 53, 54, 26, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, 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, single, single, double, single, single, single, 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, single, single } }, stereo { tetrahedral { center 6, above 1, top 10, bottom 7, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 7, bottom 9, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 11, below 31, parity any, type tetrahedral }, tetrahedral { center 10, above 3, top 6, bottom 12, below 32, parity any, type tetrahedral }, planar { left 14, ltop 11, lbottom 40, right 16, rtop 18, rbottom 44, parity same, type planar }, planar { left 19, ltop 18, lbottom 47, right 22, rtop 21, rbottom 52, parity same, 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, 58, 59, 60, 61, 62 }, conformers { { x { { -2369, 10, -4 }, { -12712, 10, -4 }, { 10779, 10, -4 }, { 56528, 10, -4 }, { 50199, 10, -4 }, { 173, 10, -3 }, { -10511, 10, -4 }, { -18005, 10, -4 }, { -15003, 10, -4 }, { 74, 10, -2 }, { -25398, 10, -4 }, { 19969, 10, -4 }, { 23192, 10, -4 }, { -24212, 10, -4 }, { 35877, 10, -4 }, { -21325, 10, -4 }, { 48206, 10, -4 }, { -18921, 10, -4 }, { -31616, 10, -4 }, { -28677, 10, -4 }, { -23776, 10, -4 }, { -33787, 10, -4 }, { -1857, 10, -3 }, { -23859, 10, -4 }, { 68569, 10, -4 }, { -1371, 10, -3 }, { 9395, 10, -4 }, { -16602, 10, -4 }, { -7758, 10, -4 }, { -28676, 10, -4 }, { -13835, 10, -4 }, { -214, 10, -4 }, { -35428, 10, -4 }, { -24952, 10, -4 }, { 18646, 10, -4 }, { 28418, 10, -4 }, { 24388, 10, -4 }, { 14792, 10, -4 }, { -17488, 10, -4 }, { -25928, 10, -4 }, { 13189, 10, -4 }, { 37736, 10, -4 }, { 34382, 10, -4 }, { -2085, 10, -3 }, { -13584, 10, -4 }, { -12046, 10, -4 }, { -39352, 10, -4 }, { -30917, 10, -4 }, { -381, 10, -2 }, { -2197, 10, -3 }, { -1398, 10, -3 }, { -43214, 10, -4 }, { -9123, 10, -4 }, { -16431, 10, -4 }, { -33149, 10, -4 }, { -2623, 10, -3 }, { 74605, 10, -4 }, { 66205, 10, -4 }, { 74268, 10, -4 }, { -4423, 10, -4 }, { -11321, 10, -4 }, { -17697, 10, -4 } }, y { { -20968, 10, -4 }, { -32657, 10, -4 }, { 9505, 10, -4 }, { -4003, 10, -4 }, { 10595, 10, -4 }, { -12188, 10, -4 }, { -9914, 10, -4 }, { -22955, 10, -4 }, { -26999, 10, -4 }, { 602, 10, -4 }, { -21831, 10, -4 }, { -2151, 10, -4 }, { 937, 10, -3 }, { -28667, 10, -4 }, { 6789, 10, -4 }, { -22279, 10, -4 }, { 5019, 10, -4 }, { -7492, 10, -4 }, { -11, 10, -4 }, { 25393, 10, -4 }, { 21014, 10, -4 }, { 12694, 10, -4 }, { 34053, 10, -4 }, { 37902, 10, -4 }, { -6975, 10, -4 }, { 46153, 10, -4 }, { -17426, 10, -4 }, { -1693, 10, -4 }, { -7592, 10, -4 }, { -21951, 10, -4 }, { -37867, 10, -4 }, { 538, 10, -3 }, { -24206, 10, -4 }, { -10931, 10, -4 }, { -1121, 10, -3 }, { -3933, 10, -4 }, { 18688, 10, -4 }, { 10855, 10, -4 }, { -40982, 10, -4 }, { -39396, 10, -4 }, { 18054, 10, -4 }, { 15156, 10, -4 }, { -2224, 10, -4 }, { -28029, 10, -4 }, { -3991, 10, -4 }, { -5872, 10, -4 }, { -5014, 10, -4 }, { 16457, 10, -4 }, { 30922, 10, -4 }, { 30025, 10, -4 }, { 16272, 10, -4 }, { 174, 10, -2 }, { 28593, 10, -4 }, { 43112, 10, -4 }, { 43629, 10, -4 }, { 28858, 10, -4 }, { 2074, 10, -4 }, { -11348, 10, -4 }, { -14262, 10, -4 }, { 40551, 10, -4 }, { 55425, 10, -4 }, { 48798, 10, -4 } }, z { { 5616, 10, -4 }, { 32444, 10, -4 }, { 20983, 10, -4 }, { -13161, 10, -4 }, { 3538, 10, -4 }, { 16223, 10, -4 }, { 24963, 10, -4 }, { 23434, 10, -4 }, { 9053, 10, -4 }, { 10356, 10, -4 }, { -803, 10, -4 }, { 2002, 10, -4 }, { -7615, 10, -4 }, { -14101, 10, -4 }, { -15752, 10, -4 }, { -25538, 10, -4 }, { -7167, 10, -4 }, { -26466, 10, -4 }, { -29322, 10, -4 }, { -4273, 10, -4 }, { -18115, 10, -4 }, { -25603, 10, -4 }, { 3309, 10, -4 }, { 17132, 10, -4 }, { -6018, 10, -4 }, { 24883, 10, -4 }, { 22082, 10, -4 }, { 21016, 10, -4 }, { 35295, 10, -4 }, { 25631, 10, -4 }, { 8179, 10, -4 }, { 4076, 10, -4 }, { 2978, 10, -4 }, { -1478, 10, -4 }, { -4031, 10, -4 }, { 875, 10, -3 }, { -1965, 10, -4 }, { -14506, 10, -4 }, { 30879, 10, -4 }, { -14412, 10, -4 }, { 17041, 10, -4 }, { -22572, 10, -4 }, { -21819, 10, -4 }, { -34752, 10, -4 }, { -17606, 10, -4 }, { -34871, 10, -4 }, { -35106, 10, -4 }, { 1699, 10, -4 }, { -5321, 10, -4 }, { -24128, 10, -4 }, { -17157, 10, -4 }, { -28271, 10, -4 }, { 4361, 10, -4 }, { -2489, 10, -4 }, { 16105, 10, -4 }, { 22858, 10, -4 }, { -484, 10, -3 }, { 373, 10, -3 }, { -11843, 10, -4 }, { 26371, 10, -4 }, { 19577, 10, -4 }, { 34726, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042B188100000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 336825, 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 { 45672, 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 { "14114211 68 17750772408206570791", "14251740 79 18259980487597392990", "14713325 29 18413673512878626615", "15274700 242 15695766380557163474", "21304303 282 18270113488159695808", "328310 18 18114183060185829548", "3459 110 9511451235091485414", "3459 83 17824525402119948438", "35225 105 18407760326976185053", "444769 64 16588854678418628586", "460360 51 16298648522415379378", "59444896 2 17906155266641877874", "59755656 520 18114189570971335612", "621550 5 17027986680856207499" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50572, 10, -2 }, { 91, 10, -1 }, { 499, 10, -2 }, { 367, 10, -2 }, { 2425, 10, -2 }, { 442, 10, -2 }, { 64, 10, -2 }, { 115, 10, -2 }, { -66, 10, -1 }, { -694, 10, -2 }, { 348, 10, -2 }, { -365, 10, -2 }, { -133, 10, -2 }, { -42, 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 { 981441, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 306, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 98, 3, 149, 9, 30, 88, 105, 81, 24, 11, 106, 68, 16, 37, 29, 58, 103, 118, 102, 34, 92, 39, 124, 72, 148, 48, 32, 60, 135, 125, 61, 93, 145, 17, 49, 46, 7, 104, 38, 127, 86, 101, 142, 62, 47, 85, 55, 56, 89, 75, 63, 84, 31, 141, 133, 15, 110, 74, 146, 79, 82, 69, 132, 87, 119, 126, 42, 131, 138, 94, 25, 114, 128, 115, 111, 140, 4, 36, 76, 45, 70, 19, 113, 129, 107, 90, 44, 51, 26, 8, 78, 33, 121, 109, 120, 43, 96, 144, 66, 80, 83, 97, 116, 65, 67, 54, 108, 20, 2, 21, 122, 52, 99, 77, 64, 35, 136, 53, 130, 41, 143, 137, 100, 40, 14, 117, 18, 134, 57, 10, 27, 95, 59, 73, 22, 50, 28, 91, 71, 139, 147, 12, 23, 112, 13, 123, 5, 1 } } } } }, 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 -0.56", "10 0.28", "11 0.14", "14 -0.29", "15 0.06", "16 -0.29", "17 0.66", "18 0.28", "19 -0.29", "2 -0.68", "21 0.14", "22 -0.29", "25 0.28", "3 -0.68", "39 0.4", "4 -0.43", "40 0.15", "41 0.4", "44 0.15", "47 0.15", "5 -0.57", "52 0.15", "6 0.28", "8 0.28", "9 0.28" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 26 hydrophobe", "1 3 acceptor", "1 3 donor", "1 5 acceptor", "5 1 6 7 8 9 rings", "5 20 21 22 23 24 hydrophobe" } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }