PC-Compounds ::= { { id { id cid 152655 }, 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, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13 }, aid2 { 7, 13, 8, 13, 5, 25, 26, 5, 6, 14, 15, 10, 16, 7, 9, 8, 11, 12, 17, 18, 19, 20, 12, 21, 22, 23, 24 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 4, bottom 10, below 16, 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 }, conformers { { x { { 7872, 10, -4 }, { 29138, 10, -4 }, { -40826, 10, -4 }, { -16785, 10, -4 }, { -28286, 10, -4 }, { -3659, 10, -4 }, { 742, 10, -3 }, { 19564, 10, -4 }, { -2169, 10, -4 }, { -25471, 10, -4 }, { 21301, 10, -4 }, { 1024, 10, -3 }, { 21661, 10, -4 }, { -15938, 10, -4 }, { -19422, 10, -4 }, { -29797, 10, -4 }, { -10546, 10, -4 }, { -33972, 10, -4 }, { -23582, 10, -4 }, { -16763, 10, -4 }, { 30886, 10, -4 }, { 11223, 10, -4 }, { 2197, 10, -3 }, { 26435, 10, -4 }, { -42773, 10, -4 }, { -39808, 10, -4 } }, y { { -17658, 10, -4 }, { -8252, 10, -4 }, { -4857, 10, -4 }, { -1999, 10, -4 }, { 975, 10, -4 }, { 383, 10, -3 }, { -4096, 10, -4 }, { 1274, 10, -4 }, { 17632, 10, -4 }, { -4614, 10, -4 }, { 14867, 10, -4 }, { 23118, 10, -4 }, { -20221, 10, -4 }, { -12864, 10, -4 }, { 1953, 10, -4 }, { 11795, 10, -4 }, { 24347, 10, -4 }, { -2871, 10, -4 }, { -15405, 10, -4 }, { 218, 10, -4 }, { 19059, 10, -4 }, { 33878, 10, -4 }, { -26811, 10, -4 }, { -25343, 10, -4 }, { -1398, 10, -4 }, { -14963, 10, -4 } }, z { { 3367, 10, -4 }, { -2961, 10, -4 }, { 3333, 10, -4 }, { 8406, 10, -4 }, { -1527, 10, -4 }, { 4517, 10, -4 }, { 2315, 10, -4 }, { -1297, 10, -4 }, { 2958, 10, -4 }, { -15476, 10, -4 }, { -2905, 10, -4 }, { -733, 10, -4 }, { 4, 10, -4 }, { 9739, 10, -4 }, { 18316, 10, -4 }, { -2388, 10, -4 }, { 4656, 10, -4 }, { -22174, 10, -4 }, { -15177, 10, -4 }, { -20023, 10, -4 }, { -5744, 10, -4 }, { -1882, 10, -4 }, { -8748, 10, -4 }, { 8437, 10, -4 }, { 12724, 10, -4 }, { 422, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0002544F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 225518, 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 { 30601, 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 { "1 1 18192712464904874300", "11031198 65 18262245541843865589", "11206711 2 18190191087469151276", "11471102 20 18409165532695460149", "12932764 1 17703788163085192073", "14128692 85 18131346401633878452", "14251717 144 18410853304360657743", "15477762 27 18411700997697728363", "16945 1 18410298042319653048", "17844478 74 17822015319925681877", "18186145 218 17821723910615658597", "193761 8 17690004852828098992", "19422 9 18130511920212601647", "20201158 50 18260831492401727803", "20645477 70 18411979174624969583", "20708731 107 18335145335844747341", "20871998 184 17695907731009295190", "20871998 22 18199193879971577182", "22802520 49 18041545945894348949", "232386 152 16773786035186541735", "23388829 49 18341889658823538024", "23402539 116 18266175037825551926", "23402655 69 18410852179464439261", "23598291 2 18131070467692572245", "25 1 18263082269934146661", "2748010 2 17905343062614142720", "528886 8 18338517567966451440", "63268167 104 18341333387222593089", "6338986 31 18120919617009472578", "77492 1 17775012310081657465", "81228 2 17761769568382140376" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25081, 10, -2 }, { 48, 10, -1 }, { 209, 10, -2 }, { 91, 10, -2 }, { 402, 10, -2 }, { 34, 10, -2 }, { 22, 10, -2 }, { -135, 10, -2 }, { 59, 10, -2 }, { -172, 10, -2 }, { -2, 10, -2 }, { 58, 10, -2 }, { -8, 10, -2 }, { -18, 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 { 533063, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1412, 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, 6, 7, 3, 5, 8, 4, 9, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.36", "11 -0.15", "12 -0.15", "13 0.56", "17 0.15", "2 -0.36", "21 0.15", "22 0.15", "25 0.36", "26 0.36", "3 -0.99", "4 0.14", "5 0.27", "6 -0.14", "7 0.08", "8 0.08", "9 -0.15" } }, { 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 { 26, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "5 1 2 7 8 13 rings", "6 6 7 8 9 11 12 rings" } } }, count { heavy-atom 13, 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 } } }