PC-Compound ::= { id { id cid 13922647 }, 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 }, element { s, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14 }, aid2 { 14, 28, 13, 15, 29, 16, 30, 15, 16, 12, 13, 23, 11, 26, 27, 10, 11, 17, 18, 13, 19, 20, 15, 21, 14, 16, 22, 24, 25 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 9, bottom 15, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 7, top 16, bottom 14, below 22, parity counterclockwise, 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 }, conformers { { x { { -37149, 10, -4 }, { -3081, 10, -4 }, { 33176, 10, -4 }, { -29388, 10, -4 }, { 44456, 10, -4 }, { -47037, 10, -4 }, { -13846, 10, -4 }, { 46577, 10, -4 }, { 22374, 10, -4 }, { 1004, 10, -3 }, { 35275, 10, -4 }, { -27271, 10, -4 }, { -2784, 10, -4 }, { -33988, 10, -4 }, { 38314, 10, -4 }, { -35666, 10, -4 }, { 23265, 10, -4 }, { 20859, 10, -4 }, { 9052, 10, -4 }, { 10921, 10, -4 }, { 34713, 10, -4 }, { -264, 10, -2 }, { -12562, 10, -4 }, { -43644, 10, -4 }, { -27795, 10, -4 }, { 45041, 10, -4 }, { 47005, 10, -4 }, { -4602, 10, -3 }, { 35055, 10, -4 }, { -35003, 10, -4 } }, y { { -9829, 10, -4 }, { -15784, 10, -4 }, { 16899, 10, -4 }, { 20644, 10, -4 }, { 13659, 10, -4 }, { 10429, 10, -4 }, { -265, 10, -4 }, { -13122, 10, -4 }, { -9777, 10, -4 }, { -2384, 10, -4 }, { -5638, 10, -4 }, { -2748, 10, -4 }, { -7077, 10, -4 }, { -14001, 10, -4 }, { 9077, 10, -4 }, { 9915, 10, -4 }, { -7911, 10, -4 }, { -2059, 10, -3 }, { -3922, 10, -4 }, { 8378, 10, -4 }, { -766, 10, -3 }, { -5955, 10, -4 }, { 6666, 10, -4 }, { -16514, 10, -4 }, { -23033, 10, -4 }, { -23104, 10, -4 }, { -11771, 10, -4 }, { -33, 10, -4 }, { 26405, 10, -4 }, { 28684, 10, -4 } }, z { { -2118, 10, -3 }, { 13004, 10, -4 }, { -11929, 10, -4 }, { -848, 10, -4 }, { 7471, 10, -4 }, { 9059, 10, -4 }, { -518, 10, -4 }, { 1303, 10, -4 }, { 2916, 10, -4 }, { -2312, 10, -4 }, { -4251, 10, -4 }, { 42, 10, -2 }, { 4349, 10, -4 }, { -371, 10, -3 }, { -2082, 10, -4 }, { 4529, 10, -4 }, { 13707, 10, -4 }, { 1743, 10, -4 }, { -13123, 10, -4 }, { -449, 10, -4 }, { -15001, 10, -4 }, { 14663, 10, -4 }, { -7837, 10, -4 }, { 807, 10, -4 }, { -3517, 10, -4 }, { -92, 10, -4 }, { 11403, 10, -4 }, { -18904, 10, -4 }, { -104, 10, -2 }, { -604, 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 "00D4715700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 196616, 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 { 50866, 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 { "10014705 185 18411696565692392541", "10062212 137 18344143691809272551", "11543360 7 17774999128452719958", "13081056 2 18336552628997366904", "13167823 11 18273211984762111278", "14415576 193 18411987940362901334", "15239154 128 18341898484633405656", "17834072 32 18265332794649323989", "18186145 218 18040715853138064950", "19026448 5 18273211997604496694", "19050596 39 18413108342416173402", "19433438 15 18273497861984848062", "1986462 14 17418089927683613983", "20279233 1 13614518550297000990", "20300324 65 18272928358412388887", "20645477 56 18341339890230119685", "20871999 31 17489298720420195607", "21652331 79 18335425646991179505", "21709351 56 18342454816522142174", "22079108 93 18040726878746167907", "22959321 105 17274820280997317439", "23402539 116 18412822465319588934", "23402655 69 18201723942273894752", "23557571 272 17346600815522187833", "23559900 14 17631735950752471670", "4175511 318 17704071764107416701", "474 4 18186525431518582644", "5104073 3 18410857672305592410", "633830 44 18334861597351894654" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29381, 10, -2 }, { 1061, 10, -2 }, { 178, 10, -2 }, { 124, 10, -2 }, { 415, 10, -2 }, { 49, 10, -2 }, { -48, 10, -2 }, { 194, 10, -2 }, { -119, 10, -2 }, { -46, 10, -2 }, { -1, 10, -1 }, { -9, 10, -1 }, { -28, 10, -2 }, { -13, 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 { 560019, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1808, 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, 161, 172, 38, 26, 43, 35, 152, 117, 21, 103, 94, 81, 42, 143, 150, 148, 104, 114, 50, 135, 71, 14, 6, 115, 92, 23, 166, 146, 93, 120, 162, 87, 130, 5, 49, 108, 37, 59, 153, 13, 164, 106, 169, 170, 74, 7, 141, 9, 149, 129, 119, 31, 99, 118, 134, 61, 69, 20, 121, 22, 127, 27, 25, 58, 139, 68, 97, 107, 174, 96, 124, 138, 8, 88, 40, 62, 28, 113, 165, 95, 54, 136, 4, 151, 57, 122, 16, 75, 159, 123, 112, 12, 128, 158, 30, 70, 137, 126, 132, 147, 41, 65, 98, 90, 45, 160, 80, 156, 77, 47, 76, 125, 133, 64, 3, 24, 116, 109, 171, 48, 82, 46, 19, 173, 85, 105, 100, 84, 167, 11, 142, 34, 101, 144, 163, 33, 51, 131, 67, 56, 91, 79, 157, 78, 44, 10, 86, 72, 15, 140, 66, 73, 39, 29, 2, 53, 89, 52, 63, 55, 155, 110, 145, 17, 83, 102, 168, 36, 111, 154, 60, 32, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "21", "1 -0.41", "10 0.06", "11 0.33", "12 0.36", "13 0.57", "14 0.23", "15 0.66", "16 0.66", "2 -0.57", "23 0.37", "26 0.36", "27 0.36", "28 0.18", "29 0.5", "3 -0.65", "30 0.5", "4 -0.65", "5 -0.57", "6 -0.57", "7 -0.73", "8 -0.99" } }, { 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 { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "3 3 5 15 anion", "3 4 6 16 anion" } } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }