PC-Compounds ::= { { id { id cid 379 }, 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 }, element { o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 10, 26, 10, 4, 5, 11, 12, 6, 13, 14, 7, 15, 16, 8, 17, 18, 9, 19, 20, 10, 21, 22, 23, 24, 25 }, order { 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 } }, 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 }, conformers { { x { { -45241, 10, -4 }, { -35648, 10, -4 }, { 16469, 10, -4 }, { 3981, 10, -4 }, { 2956, 10, -3 }, { -9435, 10, -4 }, { 41672, 10, -4 }, { -2152, 10, -3 }, { 54721, 10, -4 }, { -3456, 10, -3 }, { 16282, 10, -4 }, { 16076, 10, -4 }, { 4377, 10, -4 }, { 4335, 10, -4 }, { 29785, 10, -4 }, { 30028, 10, -4 }, { -9769, 10, -4 }, { -1003, 10, -3 }, { 4137, 10, -3 }, { 41365, 10, -4 }, { -21189, 10, -4 }, { -21374, 10, -4 }, { 55488, 10, -4 }, { 63243, 10, -4 }, { 55485, 10, -4 }, { -53741, 10, -4 } }, y { { -7597, 10, -4 }, { 12985, 10, -4 }, { 3982, 10, -4 }, { -4883, 10, -4 }, { -3937, 10, -4 }, { 25, 10, -2 }, { 5396, 10, -4 }, { -6848, 10, -4 }, { -2401, 10, -4 }, { 804, 10, -4 }, { 10598, 10, -4 }, { 10441, 10, -4 }, { -11299, 10, -4 }, { -11605, 10, -4 }, { -10557, 10, -4 }, { -1032, 10, -3 }, { 9168, 10, -4 }, { 8962, 10, -4 }, { 12172, 10, -4 }, { 11605, 10, -4 }, { -1302, 10, -3 }, { -13377, 10, -4 }, { -9066, 10, -4 }, { 4462, 10, -4 }, { -8458, 10, -4 }, { -2699, 10, -4 } }, z { { 159, 10, -4 }, { -22, 10, -4 }, { -108, 10, -4 }, { -331, 10, -4 }, { -6, 10, -4 }, { -216, 10, -4 }, { 294, 10, -4 }, { 115, 10, -4 }, { 21, 10, -4 }, { 94, 10, -4 }, { -8857, 10, -4 }, { 875, 10, -3 }, { -9226, 10, -4 }, { 8338, 10, -4 }, { 8735, 10, -4 }, { -8911, 10, -4 }, { 8494, 10, -4 }, { -9064, 10, -4 }, { -8319, 10, -4 }, { 9322, 10, -4 }, { 9159, 10, -4 }, { -8681, 10, -4 }, { 8671, 10, -4 }, { 254, 10, -4 }, { -9066, 10, -4 }, { 119, 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 "0000017B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -2775, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30517, 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 { "11062470 55 18412826889088229578", "14123238 8 17821729442327794558", "15501527 16 18342179930030784865", "17834072 33 18338236067599491764", "17834076 25 18410575080378667634", "20645477 70 17988649536952082622", "20719005 15 18410855469076837986", "20828058 21 18412546513575700046", "22485316 2 18272086098045729198", "23402539 116 18201432575781851341", "366044 4 18335420179714057186", "42788 4 18410856564620507108" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19406, 10, -2 }, { 1115, 10, -2 }, { 92, 10, -2 }, { 6, 10, -1 }, { 477, 10, -2 }, { 11, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { 1, 10, -1 }, { -52, 10, -2 }, { 0, 10, 0 }, { 8, 10, -2 }, { -1, 10, -2 }, { 1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 348546, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1253, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 160, 10, 153, 11, 107, 166, 35, 163, 151, 105, 119, 33, 146, 158, 72, 14, 155, 24, 56, 19, 162, 53, 23, 144, 122, 165, 6, 7, 92, 96, 156, 25, 32, 133, 94, 3, 34, 27, 2, 159, 78, 73, 4, 154, 70, 68, 139, 16, 149, 8, 46, 147, 132, 60, 124, 18, 167, 99, 52, 75, 39, 84, 161, 80, 115, 87, 102, 91, 38, 15, 145, 100, 164, 118, 106, 13, 20, 47, 152, 61, 157, 17, 22, 54, 85, 74, 116, 5, 65, 31, 140, 9, 40, 121, 55, 103, 57, 21, 43, 111, 97, 81, 125, 12, 123, 142, 82, 88, 66, 129, 148, 113, 76, 136, 137, 41, 62, 51, 95, 26, 77, 143, 36, 86, 90, 150, 135, 59, 64, 30, 98, 50, 71, 63, 104, 67, 120, 108, 58, 131, 28, 29, 93, 130, 44, 114, 134, 141, 69, 101, 138, 42, 89, 112, 37, 83, 117, 127, 49, 79, 109, 45, 110, 126, 48, 128 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.65", "10 0.66", "2 -0.57", "26 0.5", "8 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 9 hydrophobe", "3 1 2 10 anion", "3 3 5 7 hydrophobe", "3 4 6 8 hydrophobe" } } }, count { heavy-atom 10, 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 } } }