PC-Compounds ::= { { id { id cid 24557892 }, 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 }, element { s, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 19, 20, 20, 20, 21, 21, 21, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 15, 17, 18, 20, 18, 19, 22, 24, 27, 23, 17, 19, 36, 22, 23, 42, 11, 12, 28, 29, 13, 30, 31, 14, 32, 33, 15, 16, 15, 34, 35, 17, 18, 21, 22, 37, 38, 39, 40, 41, 24, 25, 26, 43, 27, 44, 45 }, order { single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 43826, 10, -4 }, { 2633, 10, -4 }, { 11415, 10, -4 }, { 31821, 10, -4 }, { -17821, 10, -4 }, { -57746, 10, -4 }, { -45616, 10, -4 }, { 18741, 10, -4 }, { -33904, 10, -4 }, { 53101, 10, -4 }, { 39843, 10, -4 }, { 6477, 10, -3 }, { 38022, 10, -4 }, { 62607, 10, -4 }, { 48544, 10, -4 }, { 25853, 10, -4 }, { 27588, 10, -4 }, { 13054, 10, -4 }, { 211, 10, -2 }, { -10628, 10, -4 }, { 8619, 10, -4 }, { -20898, 10, -4 }, { -45423, 10, -4 }, { -58266, 10, -4 }, { -71312, 10, -4 }, { -79322, 10, -4 }, { -70601, 10, -4 }, { 52224, 10, -4 }, { 55154, 10, -4 }, { 31583, 10, -4 }, { 39714, 10, -4 }, { 65815, 10, -4 }, { 74152, 10, -4 }, { 69804, 10, -4 }, { 64506, 10, -4 }, { 9183, 10, -4 }, { -12356, 10, -4 }, { -11775, 10, -4 }, { 4472, 10, -4 }, { 1227, 10, -4 }, { 10996, 10, -4 }, { -35073, 10, -4 }, { -74681, 10, -4 }, { -90103, 10, -4 }, { -7188, 10, -3 } }, y { { 13704, 10, -4 }, { -2609, 10, -4 }, { -21415, 10, -4 }, { 39157, 10, -4 }, { 1272, 10, -3 }, { -14666, 10, -4 }, { 15261, 10, -4 }, { 19649, 10, -4 }, { -2459, 10, -4 }, { -30244, 10, -4 }, { -26206, 10, -4 }, { -21561, 10, -4 }, { -11344, 10, -4 }, { -6701, 10, -4 }, { -2625, 10, -4 }, { -4309, 10, -4 }, { 936, 10, -3 }, { -10403, 10, -4 }, { 3362, 10, -3 }, { -7594, 10, -4 }, { 41694, 10, -4 }, { 2153, 10, -4 }, { 4379, 10, -4 }, { -2506, 10, -4 }, { 1167, 10, -4 }, { -9417, 10, -4 }, { -18804, 10, -4 }, { -29216, 10, -4 }, { -40807, 10, -4 }, { -31049, 10, -4 }, { -29874, 10, -4 }, { -22807, 10, -4 }, { -24969, 10, -4 }, { -648, 10, -4 }, { -5039, 10, -4 }, { 16765, 10, -4 }, { -8963, 10, -4 }, { -17144, 10, -4 }, { 39102, 10, -4 }, { 3957, 10, -3 }, { 52364, 10, -4 }, { -11457, 10, -4 }, { 10316, 10, -4 }, { -10117, 10, -4 }, { -28438, 10, -4 } }, z { { -1234, 10, -4 }, { 64, 10, -3 }, { 10596, 10, -4 }, { 1157, 10, -4 }, { -8113, 10, -4 }, { 4491, 10, -4 }, { -10115, 10, -4 }, { 384, 10, -3 }, { -576, 10, -4 }, { -6896, 10, -4 }, { -259, 10, -4 }, { -1967, 10, -4 }, { -81, 10, -4 }, { -5246, 10, -4 }, { -2147, 10, -4 }, { 2383, 10, -4 }, { 2037, 10, -4 }, { 5016, 10, -4 }, { 3367, 10, -4 }, { 2702, 10, -4 }, { 591, 10, -3 }, { -2668, 10, -4 }, { -4428, 10, -4 }, { -1547, 10, -4 }, { -3895, 10, -4 }, { 1015, 10, -4 }, { 6015, 10, -4 }, { -17789, 10, -4 }, { -4829, 10, -4 }, { -5589, 10, -4 }, { 10079, 10, -4 }, { 8889, 10, -4 }, { -649, 10, -3 }, { 382, 10, -4 }, { -15923, 10, -4 }, { 58, 10, -2 }, { 13436, 10, -4 }, { -2545, 10, -4 }, { 15692, 10, -4 }, { -1863, 10, -4 }, { 5765, 10, -4 }, { 4027, 10, -4 }, { -8558, 10, -4 }, { 922, 10, -4 }, { 10731, 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 "0176B94400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 460439, 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 { 50809, 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 { "10299344 5 18202284702290295991", "10366900 7 17603868875495210665", "10411042 1 18267867190847657514", "11045977 3 18187648046255492035", "11524674 6 17132112451448709495", "12166972 35 18260553315875822949", "12516196 113 18412542077207039398", "12616971 3 17917423268219985333", "12730499 353 18336266842005132586", "13533116 47 18341050817425179089", "13673619 4 18260268525416189069", "13685833 64 18411982438146012598", "13782708 43 17967529043394340963", "13835254 42 18059574634113823168", "13989917 61 18338800146976986995", "14170010 4 18342173393174664080", "14933364 13 18407760326965609255", "15021287 119 18202276996770340103", "15419008 47 18040429980510775309", "15475509 35 14404636342581611356", "15629462 23 18194412099485788187", "17844677 252 18413112749701550057", "18608769 82 18260546770482488711", "18681886 176 18341606010245658083", "20465049 17 18333731312526153226", "21049683 271 18408047316765127164", "21267235 1 18341615884849926110", "21682296 61 18409733963417346469", "221357 26 18408321060357170748", "23559900 14 18409162251683201273", "24771750 20 18118694442357744220", "249057 3 18272087222931872926", "3004659 81 18187365398789548094", "3178227 256 18413394237088779371", "4073 2 18041283282948410211", "46194498 28 17967811674023365852", "4625314 4 18411979205285969591", "465052 167 18201440246936573934", "484989 97 18188501275267545123", "53794403 172 17970632015431820045", "9962374 69 18271514395023123831" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51432, 10, -2 }, { 2024, 10, -2 }, { 389, 10, -2 }, { 78, 10, -2 }, { 3449, 10, -2 }, { 413, 10, -2 }, { 1, 10, -2 }, { -1318, 10, -2 }, { 2, 10, 0 }, { -58, 10, -1 }, { -51, 10, -2 }, { 15, 10, -2 }, { -4, 10, -2 }, { 14, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1085589, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 289, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 124, 46, 87, 48, 127, 20, 108, 82, 119, 34, 74, 132, 49, 147, 60, 37, 128, 57, 79, 158, 116, 113, 117, 14, 133, 23, 86, 141, 73, 38, 54, 33, 31, 72, 97, 44, 11, 28, 114, 39, 51, 52, 142, 134, 58, 36, 83, 148, 2, 156, 75, 63, 121, 157, 53, 13, 106, 25, 42, 112, 104, 15, 59, 139, 84, 96, 40, 130, 129, 64, 70, 69, 41, 50, 145, 55, 5, 81, 115, 110, 3, 65, 131, 21, 138, 43, 67, 6, 71, 90, 94, 92, 19, 91, 62, 4, 122, 29, 151, 9, 143, 111, 27, 89, 99, 93, 109, 153, 100, 120, 150, 68, 47, 98, 17, 78, 45, 10, 101, 76, 77, 24, 125, 32, 30, 16, 7, 22, 149, 137, 35, 146, 26, 103, 56, 154, 12, 118, 152, 155, 140, 102, 80, 126, 8, 61, 123, 144, 95, 105, 135, 66, 18, 88, 136, 107, 85 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.08", "11 0.18", "13 -0.18", "14 0.18", "15 -0.14", "16 -0.09", "17 0.1", "18 0.81", "19 0.57", "2 -0.43", "20 0.34", "21 0.06", "22 0.57", "23 0.71", "24 0.05", "25 -0.15", "26 -0.15", "27 -0.01", "3 -0.57", "36 0.37", "4 -0.57", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.28", "7 -0.57", "8 -0.49", "9 -0.49" } }, { 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 { 98, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 13 15 16 17 rings", "5 6 24 25 26 27 rings", "6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 27, 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 12 } } }