PC-Compounds ::= { { id { id cid 22284238 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 18, 18 }, aid2 { 6, 13, 8, 16, 17, 16, 8, 9, 12, 7, 8, 19, 10, 11, 20, 13, 14, 21, 22, 23, 24, 25, 26, 16, 27, 28, 29, 15, 30, 31, 32, 33, 34, 18, 35, 36, 37, 38, 39 }, order { single, single, double, 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, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 19, 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 }, conformers { { x { { -27651, 10, -4 }, { -6962, 10, -4 }, { 15964, 10, -4 }, { 34718, 10, -4 }, { 1445, 10, -4 }, { -22065, 10, -4 }, { -21559, 10, -4 }, { -8663, 10, -4 }, { -874, 10, -4 }, { -1769, 10, -3 }, { -34977, 10, -4 }, { 15066, 10, -4 }, { -1318, 10, -3 }, { 11025, 10, -4 }, { 15767, 10, -4 }, { 2309, 10, -3 }, { 22909, 10, -4 }, { 13636, 10, -4 }, { -29415, 10, -4 }, { -13901, 10, -4 }, { -18078, 10, -4 }, { -7518, 10, -4 }, { -24533, 10, -4 }, { -35089, 10, -4 }, { -36988, 10, -4 }, { -43281, 10, -4 }, { 20638, 10, -4 }, { 14492, 10, -4 }, { -14368, 10, -4 }, { 19238, 10, -4 }, { 8345, 10, -4 }, { 16791, 10, -4 }, { 25447, 10, -4 }, { 8739, 10, -4 }, { 31702, 10, -4 }, { 261, 10, -2 }, { 18809, 10, -4 }, { 9807, 10, -4 }, { 4972, 10, -4 } }, y { { 15244, 10, -4 }, { -3286, 10, -4 }, { -11122, 10, -4 }, { -5683, 10, -4 }, { 8581, 10, -4 }, { 17, 10, -4 }, { -1162, 10, -3 }, { 1919, 10, -4 }, { 16134, 10, -4 }, { -24562, 10, -4 }, { -13244, 10, -4 }, { 7908, 10, -4 }, { 19466, 10, -4 }, { 21084, 10, -4 }, { 34523, 10, -4 }, { -3623, 10, -4 }, { -22257, 10, -4 }, { -29477, 10, -4 }, { -2149, 10, -4 }, { -9906, 10, -4 }, { -33055, 10, -4 }, { -24167, 10, -4 }, { -26732, 10, -4 }, { -22519, 10, -4 }, { -5178, 10, -4 }, { -13789, 10, -4 }, { 17134, 10, -4 }, { 6275, 10, -4 }, { 25567, 10, -4 }, { 13867, 10, -4 }, { 22131, 10, -4 }, { 35252, 10, -4 }, { 37009, 10, -4 }, { 42389, 10, -4 }, { -18633, 10, -4 }, { -29078, 10, -4 }, { -37745, 10, -4 }, { -22611, 10, -4 }, { -33493, 10, -4 } }, z { { -1375, 10, -4 }, { 24417, 10, -4 }, { -2826, 10, -4 }, { 9345, 10, -4 }, { 6211, 10, -4 }, { 6467, 10, -4 }, { -3382, 10, -4 }, { 13336, 10, -4 }, { -5376, 10, -4 }, { 3757, 10, -4 }, { -10504, 10, -4 }, { 11579, 10, -4 }, { -9635, 10, -4 }, { -13238, 10, -4 }, { -8168, 10, -4 }, { 6024, 10, -4 }, { -8546, 10, -4 }, { -18088, 10, -4 }, { 14325, 10, -4 }, { -11061, 10, -4 }, { -3151, 10, -4 }, { 7758, 10, -4 }, { 12033, 10, -4 }, { -16348, 10, -4 }, { -17616, 10, -4 }, { -3377, 10, -4 }, { 10191, 10, -4 }, { 22406, 10, -4 }, { -18533, 10, -4 }, { -13284, 10, -4 }, { -23841, 10, -4 }, { 2678, 10, -4 }, { -12648, 10, -4 }, { -11167, 10, -4 }, { -13986, 10, -4 }, { -589, 10, -4 }, { -23037, 10, -4 }, { -25709, 10, -4 }, { -12763, 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 "015407CE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 409092, 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 { 25371, 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 { "116883 192 18410002235379863365", "12654903 92 18263642875114999221", "14251745 187 18126820764956794703", "14787075 74 16484414460417607970", "14817 1 16262613419988804856", "16945 1 18115012112879421457", "18981168 100 14707496939962514317", "20600515 1 17603590695069859792", "21330990 113 16971702225474732809", "21501502 16 18334856159992077621", "22802520 49 17905049144805789746", "22889148 1 17317306329491287725", "23402539 116 17969488339050256896", "23419403 2 16404171749350581314", "23557571 272 18117844296451473740", "2748010 2 18121501245859631339", "3060560 45 17328304061620538319", "5262128 65 18260826025045503525", "568465 68 17631144503347786442", "7364860 26 18336546143602492340", "81228 2 18264774246535747161" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35169, 10, -2 }, { 443, 10, -2 }, { 357, 10, -2 }, { 166, 10, -2 }, { 68, 10, -2 }, { 23, 10, -2 }, { -38, 10, -2 }, { -154, 10, -2 }, { 32, 10, -2 }, { -139, 10, -2 }, { 216, 10, -2 }, { -24, 10, -2 }, { -31, 10, -2 }, { 16, 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 { 68861, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2129, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 102, 100, 113, 111, 36, 51, 89, 83, 6, 7, 115, 29, 87, 98, 84, 88, 85, 23, 70, 18, 13, 26, 65, 50, 114, 21, 47, 121, 68, 54, 106, 24, 69, 15, 81, 32, 57, 43, 108, 4, 12, 117, 71, 38, 82, 97, 105, 28, 63, 55, 58, 22, 95, 118, 41, 76, 45, 3, 19, 34, 90, 74, 123, 112, 75, 62, 96, 94, 64, 49, 110, 35, 14, 73, 10, 33, 46, 8, 116, 107, 37, 16, 17, 103, 92, 53, 120, 101, 77, 66, 93, 39, 27, 2, 86, 20, 122, 40, 99, 80, 109, 5, 61, 91, 79, 59, 44, 30, 11, 25, 52, 60, 48, 119, 42, 31, 67, 78, 56, 9, 104, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.33", "12 0.36", "13 -0.05", "14 0.14", "16 0.66", "17 0.28", "2 -0.57", "29 0.15", "3 -0.43", "4 -0.57", "5 -0.47", "6 0.29", "8 0.57", "9 -0.03" } }, { 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 { 66, 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 { "5", "1 15 hydrophobe", "1 2 acceptor", "1 4 acceptor", "3 7 10 11 hydrophobe", "6 1 5 6 8 9 13 rings" } } }, count { heavy-atom 18, 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 1 } } }