PC-Compounds ::= { { id { id cid 12932 }, 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 }, element { s, s, s, p, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 4, 5, 6, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 7, 8, 9, 14, 4, 11, 4, 5, 6, 12, 13, 10, 30, 11, 24, 25, 26, 27, 15, 16, 28, 17, 18, 29, 19, 20, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 21, 43, 22, 44, 23, 45, 23, 46, 47 }, order { double, double, single, single, single, single, double, 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, single, single, single, single, single, single, double, single, double, single, 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, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -27968, 10, -4 }, { 14883, 10, -4 }, { 49098, 10, -4 }, { 35327, 10, -4 }, { 37663, 10, -4 }, { 36845, 10, -4 }, { -25698, 10, -4 }, { -3184, 10, -3 }, { -14418, 10, -4 }, { -9388, 10, -4 }, { 5617, 10, -4 }, { 41494, 10, -4 }, { 39818, 10, -4 }, { -40432, 10, -4 }, { 29332, 10, -4 }, { 47674, 10, -4 }, { 46074, 10, -4 }, { 27076, 10, -4 }, { -48276, 10, -4 }, { -42424, 10, -4 }, { -58106, 10, -4 }, { -52256, 10, -4 }, { -60097, 10, -4 }, { -1165, 10, -3 }, { -14474, 10, -4 }, { 7927, 10, -4 }, { 9034, 10, -4 }, { 49192, 10, -4 }, { 47192, 10, -4 }, { -12553, 10, -4 }, { 20963, 10, -4 }, { 31676, 10, -4 }, { 25953, 10, -4 }, { 40548, 10, -4 }, { 5089, 10, -3 }, { 56344, 10, -4 }, { 39256, 10, -4 }, { 48642, 10, -4 }, { 55167, 10, -4 }, { 18921, 10, -4 }, { 28646, 10, -4 }, { 23759, 10, -4 }, { -4685, 10, -3 }, { -36419, 10, -4 }, { -642, 10, -2 }, { -53802, 10, -4 }, { -67747, 10, -4 } }, y { { 9557, 10, -4 }, { 56, 10, -4 }, { 2061, 10, -4 }, { 3, 10, -3 }, { -13382, 10, -4 }, { 11108, 10, -4 }, { 162, 10, -3 }, { 23488, 10, -4 }, { 8429, 10, -4 }, { -4859, 10, -4 }, { -4411, 10, -4 }, { -25589, 10, -4 }, { 24621, 10, -4 }, { 151, 10, -3 }, { -3193, 10, -3 }, { -34717, 10, -4 }, { 31289, 10, -4 }, { 31667, 10, -4 }, { 8908, 10, -4 }, { -12239, 10, -4 }, { 2558, 10, -4 }, { -18587, 10, -4 }, { -11189, 10, -4 }, { -12415, 10, -4 }, { -7722, 10, -4 }, { 2934, 10, -4 }, { -14171, 10, -4 }, { -23938, 10, -4 }, { 25307, 10, -4 }, { 16135, 10, -4 }, { -32706, 10, -4 }, { -41974, 10, -4 }, { -26066, 10, -4 }, { -36784, 10, -4 }, { -44223, 10, -4 }, { -29881, 10, -4 }, { 30955, 10, -4 }, { 4173, 10, -3 }, { 2597, 10, -3 }, { 29901, 10, -4 }, { 42464, 10, -4 }, { 28036, 10, -4 }, { 19609, 10, -4 }, { -18199, 10, -4 }, { 8313, 10, -4 }, { -29293, 10, -4 }, { -16134, 10, -4 } }, z { { -116, 10, -2 }, { -9581, 10, -4 }, { -17517, 10, -4 }, { -3689, 10, -4 }, { 5369, 10, -4 }, { 8244, 10, -4 }, { -23527, 10, -4 }, { -12734, 10, -4 }, { -1406, 10, -4 }, { 2743, 10, -4 }, { 5242, 10, -4 }, { -747, 10, -4 }, { 5145, 10, -4 }, { -1988, 10, -4 }, { -7324, 10, -4 }, { 9733, 10, -4 }, { 17302, 10, -4 }, { 745, 10, -4 }, { 6863, 10, -4 }, { -3252, 10, -4 }, { 14452, 10, -4 }, { 4336, 10, -4 }, { 13189, 10, -4 }, { -4855, 10, -4 }, { 12012, 10, -4 }, { 1303, 10, -3 }, { 8792, 10, -4 }, { -8317, 10, -4 }, { -2881, 10, -4 }, { 5133, 10, -4 }, { -313, 10, -4 }, { -11001, 10, -4 }, { -15903, 10, -4 }, { 17794, 10, -4 }, { 5373, 10, -4 }, { 14364, 10, -4 }, { 25872, 10, -4 }, { 1527, 10, -3 }, { 20307, 10, -4 }, { 7841, 10, -4 }, { -166, 10, -4 }, { -9017, 10, -4 }, { 8063, 10, -4 }, { -10064, 10, -4 }, { 21358, 10, -4 }, { 3361, 10, -4 }, { 19102, 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 "0000328400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 243017, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30464, 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 { "12403259 226 18261387789603970436", "12403259 415 18335137596229563405", "12596602 18 17631463405012347259", "12616971 3 17703783717435058878", "12730499 353 18338242656306177082", "13533116 47 18335708225589771770", "13583140 156 18339068298737701799", "13955234 65 18412539921286464186", "146900 427 18201161035148820746", "14950920 106 18343866593694237683", "17844677 252 18342182141791002457", "18785283 64 18412263939166801206", "19377110 9 17917135212783690395", "23559900 14 18265883675242892426", "239999 70 17988654012344460430", "5104073 3 18411986845283261547", "7495541 125 18336829702017740374" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46027, 10, -2 }, { 1572, 10, -2 }, { 374, 10, -2 }, { 159, 10, -2 }, { 1244, 10, -2 }, { 49, 10, -2 }, { -38, 10, -2 }, { 257, 10, -2 }, { 439, 10, -2 }, { -738, 10, -2 }, { 116, 10, -2 }, { -5, 10, -2 }, { -46, 10, -2 }, { 15, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 854434, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2917, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 90, 179, 98, 135, 164, 3, 73, 72, 87, 10, 155, 34, 126, 38, 108, 163, 71, 124, 121, 28, 183, 30, 37, 16, 170, 112, 123, 24, 139, 12, 75, 76, 85, 149, 177, 83, 150, 48, 80, 97, 63, 57, 176, 65, 156, 64, 142, 79, 82, 94, 7, 151, 103, 145, 92, 15, 130, 33, 102, 52, 67, 144, 140, 8, 60, 152, 161, 169, 32, 134, 2, 131, 100, 175, 136, 35, 138, 95, 62, 133, 181, 105, 147, 50, 54, 74, 116, 167, 5, 21, 53, 111, 22, 114, 153, 96, 86, 11, 41, 66, 59, 120, 43, 29, 125, 146, 159, 182, 49, 19, 171, 117, 40, 58, 172, 6, 173, 31, 118, 99, 14, 44, 9, 129, 119, 84, 78, 113, 107, 162, 101, 180, 26, 137, 17, 104, 42, 141, 46, 25, 143, 168, 18, 56, 69, 166, 81, 4, 89, 165, 127, 23, 47, 27, 88, 160, 20, 51, 106, 39, 61, 91, 178, 36, 174, 128, 110, 132, 184, 77, 154, 70, 68, 13, 45, 122, 157, 158, 55, 148, 93, 115, 109 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "25", "1 1.45", "10 0.36", "11 0.23", "12 0.28", "13 0.28", "14 -0.01", "19 -0.15", "2 -0.48", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.68", "30 0.42", "4 1.47", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.55", "6 -0.55", "7 -0.65", "8 -0.65", "9 -0.91" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "3 12 15 16 hydrophobe", "3 13 17 18 hydrophobe", "6 14 19 20 21 22 23 rings" } } }, count { heavy-atom 23, 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 1 } } }