PC-Compounds ::= { { id { id cid 55748347 }, 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 }, element { s, o, o, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 17, 20, 18, 22, 16, 28, 13, 27, 29, 8, 13, 31, 17, 21, 9, 11, 30, 14, 15, 12, 13, 32, 33, 34, 35, 36, 17, 37, 38, 16, 39, 19, 40, 18, 19, 41, 21, 23, 24, 27, 42, 43, 25, 44, 26, 45, 26, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 11, below 30, parity any, type tetrahedral } }, 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 }, conformers { { x { { 21338, 10, -4 }, { -32932, 10, -4 }, { -19241, 10, -4 }, { 49512, 10, -4 }, { -48508, 10, -4 }, { 29852, 10, -4 }, { 19414, 10, -4 }, { 23416, 10, -4 }, { 8362, 10, -4 }, { 46904, 10, -4 }, { 27919, 10, -4 }, { 429, 10, -2 }, { 42532, 10, -4 }, { 1357, 10, -4 }, { 1492, 10, -4 }, { -12517, 10, -4 }, { 27954, 10, -4 }, { -19386, 10, -4 }, { -12381, 10, -4 }, { 5515, 10, -4 }, { 65, 10, -2 }, { -38551, 10, -4 }, { -6877, 10, -4 }, { -5352, 10, -4 }, { -18451, 10, -4 }, { -17722, 10, -4 }, { -51398, 10, -4 }, { -11468, 10, -4 }, { -60186, 10, -4 }, { 26894, 10, -4 }, { 25056, 10, -4 }, { 42807, 10, -4 }, { 57812, 10, -4 }, { 25693, 10, -4 }, { 23003, 10, -4 }, { 38743, 10, -4 }, { 47917, 10, -4 }, { 4642, 10, -3 }, { 717, 10, -3 }, { 6804, 10, -4 }, { -17343, 10, -4 }, { -31763, 10, -4 }, { -40667, 10, -4 }, { -7525, 10, -4 }, { -4899, 10, -4 }, { -28143, 10, -4 }, { -26818, 10, -4 }, { -58493, 10, -4 }, { -55842, 10, -4 }, { -18426, 10, -4 }, { -454, 10, -3 }, { -6414, 10, -4 }, { -64439, 10, -4 }, { -67602, 10, -4 }, { -57389, 10, -4 } }, y { { -25022, 10, -4 }, { 14785, 10, -4 }, { 1976, 10, -3 }, { 9583, 10, -4 }, { -7116, 10, -4 }, { 10147, 10, -4 }, { -18887, 10, -4 }, { 20657, 10, -4 }, { 19102, 10, -4 }, { -5567, 10, -4 }, { 34375, 10, -4 }, { -19445, 10, -4 }, { 5459, 10, -4 }, { 20166, 10, -4 }, { 16596, 10, -4 }, { 18722, 10, -4 }, { -20773, 10, -4 }, { 16218, 10, -4 }, { 15155, 10, -4 }, { -24363, 10, -4 }, { -20911, 10, -4 }, { 6238, 10, -4 }, { -2673, 10, -3 }, { -19796, 10, -4 }, { -2556, 10, -3 }, { -22139, 10, -4 }, { 207, 10, -4 }, { 22331, 10, -4 }, { -13191, 10, -4 }, { 19772, 10, -4 }, { 6384, 10, -4 }, { -369, 10, -3 }, { -5, 10, -1 }, { 35829, 10, -4 }, { 42407, 10, -4 }, { 35588, 10, -4 }, { -21467, 10, -4 }, { -26998, 10, -4 }, { 2205, 10, -3 }, { 15785, 10, -4 }, { 13491, 10, -4 }, { -2024, 10, -4 }, { 12064, 10, -4 }, { -29397, 10, -4 }, { -1711, 10, -3 }, { -27369, 10, -4 }, { -21292, 10, -4 }, { 8195, 10, -4 }, { -6409, 10, -4 }, { 22867, 10, -4 }, { 14116, 10, -4 }, { 32033, 10, -4 }, { -20286, 10, -4 }, { -5592, 10, -4 }, { -18638, 10, -4 } }, z { { 13212, 10, -4 }, { 5129, 10, -4 }, { -18544, 10, -4 }, { 10374, 10, -4 }, { -2125, 10, -4 }, { -1965, 10, -4 }, { -11766, 10, -4 }, { 5559, 10, -4 }, { 5413, 10, -4 }, { -8328, 10, -4 }, { 579, 10, -4 }, { -3359, 10, -4 }, { 115, 10, -3 }, { -6602, 10, -4 }, { 17291, 10, -4 }, { -674, 10, -3 }, { -1978, 10, -4 }, { 5138, 10, -4 }, { 17154, 10, -4 }, { 6393, 10, -4 }, { -7119, 10, -4 }, { 1507, 10, -3 }, { 12557, 10, -4 }, { -14709, 10, -4 }, { 4821, 10, -4 }, { -8636, 10, -4 }, { 9723, 10, -4 }, { -30223, 10, -4 }, { -7468, 10, -4 }, { 15936, 10, -4 }, { -10095, 10, -4 }, { -1833, 10, -3 }, { -9285, 10, -4 }, { -10051, 10, -4 }, { 6177, 10, -4 }, { 1772, 10, -4 }, { 6183, 10, -4 }, { -10485, 10, -4 }, { -15558, 10, -4 }, { 26737, 10, -4 }, { 26668, 10, -4 }, { 17492, 10, -4 }, { 24103, 10, -4 }, { 23061, 10, -4 }, { -25225, 10, -4 }, { 9395, 10, -4 }, { -14514, 10, -4 }, { 7276, 10, -4 }, { 17241, 10, -4 }, { -38662, 10, -4 }, { -32348, 10, -4 }, { -29662, 10, -4 }, { -305, 10, -4 }, { -10114, 10, -4 }, { -16525, 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 "0352A6FB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 750821, 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 { 45753, 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 { "104564 63 18053111906364759296", "10675989 125 13875998280976547022", "1100329 8 18413114965408763882", "11513181 2 17845945039374377487", "11578080 2 17606112888865536853", "12156800 1 17031394037383669902", "12422481 6 18337659910452863280", "12645989 146 18199477567084104510", "13140716 1 18268427005132516536", "13402501 40 18410297995148755434", "14117953 113 17332243096249484453", "14787075 74 18411144597479892587", "17093844 170 18192988442508023504", "17492 54 18335708212920939511", "20691752 17 18040722437639239835", "20905425 154 18198919186927698255", "21197605 99 18197227051517848963", "238 59 17903616511457238316", "338550 245 18410579512780006180", "392239 28 18197789803411833083", "463206 1 18341338876686462059", "469060 322 17895193328754208142", "6287921 2 17414735171567806475" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56722, 10, -2 }, { 908, 10, -2 }, { 422, 10, -2 }, { 182, 10, -2 }, { 448, 10, -2 }, { 11, 10, -2 }, { -72, 10, -2 }, { 14, 10, -1 }, { 33, 10, -2 }, { -138, 10, -2 }, { -18, 10, -2 }, { 93, 10, -2 }, { -74, 10, -2 }, { 23, 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 { 1183865, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3243, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 123, 30, 175, 37, 26, 107, 38, 135, 100, 180, 70, 130, 117, 23, 11, 170, 65, 19, 178, 4, 115, 146, 22, 147, 105, 86, 167, 145, 64, 35, 58, 78, 81, 61, 157, 155, 20, 111, 136, 55, 97, 142, 52, 122, 112, 153, 126, 16, 79, 109, 87, 118, 56, 66, 40, 71, 120, 125, 13, 141, 179, 47, 75, 15, 25, 32, 2, 164, 95, 62, 99, 172, 42, 132, 113, 162, 14, 185, 82, 181, 12, 161, 45, 24, 59, 137, 91, 187, 7, 149, 166, 168, 119, 67, 151, 83, 36, 80, 106, 174, 31, 127, 48, 29, 44, 131, 6, 34, 182, 138, 173, 63, 143, 60, 85, 129, 28, 124, 114, 186, 88, 57, 121, 8, 108, 94, 50, 128, 39, 93, 10, 152, 41, 77, 183, 49, 184, 72, 3, 154, 176, 140, 53, 89, 21, 17, 18, 68, 133, 51, 148, 171, 9, 116, 76, 46, 139, 74, 110, 144, 54, 5, 73, 169, 156, 134, 160, 98, 158, 69, 92, 159, 104, 103, 90, 165, 33, 188, 177, 101, 43, 84, 163, 27, 102, 150, 96 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 0.06", "12 0.18", "13 0.57", "14 -0.15", "15 -0.15", "16 0.08", "17 0.2", "18 0.08", "19 -0.15", "2 -0.36", "20 0.04", "21 0.23", "22 0.28", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "28 0.28", "29 0.28", "3 -0.36", "31 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.56", "6 -0.73", "7 -0.57", "8 0.44", "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 { 11, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 1 7 17 20 21 rings", "6 20 21 23 24 25 26 rings", "6 9 14 15 16 18 19 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }