PC-Compounds ::= { { id { id cid 9701 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12 }, aid2 { 5, 22, 13, 28, 4, 10, 19, 5, 7, 14, 6, 15, 8, 9, 16, 17, 18, 11, 20, 12, 21, 23, 24, 25, 13, 26, 13, 27 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 7, below 14, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 6, below 15, 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 }, conformers { { x { { -14335, 10, -4 }, { 4331, 10, -3 }, { -34883, 10, -4 }, { -20691, 10, -4 }, { -12194, 10, -4 }, { 2699, 10, -4 }, { -19147, 10, -4 }, { 985, 10, -3 }, { 8824, 10, -4 }, { -39472, 10, -4 }, { 23573, 10, -4 }, { 22545, 10, -4 }, { 2992, 10, -3 }, { -18134, 10, -4 }, { -14948, 10, -4 }, { -9529, 10, -4 }, { -19222, 10, -4 }, { -26883, 10, -4 }, { -36199, 10, -4 }, { 5035, 10, -4 }, { 3267, 10, -4 }, { -1677, 10, -3 }, { -34934, 10, -4 }, { -38881, 10, -4 }, { -50176, 10, -4 }, { 29204, 10, -4 }, { 2744, 10, -3 }, { 46797, 10, -4 } }, y { { -18578, 10, -4 }, { 3355, 10, -4 }, { -125, 10, -3 }, { 1738, 10, -4 }, { -4448, 10, -4 }, { -2355, 10, -4 }, { 16934, 10, -4 }, { 3927, 10, -4 }, { -6765, 10, -4 }, { 4943, 10, -4 }, { 5857, 10, -4 }, { -4833, 10, -4 }, { 1476, 10, -4 }, { -2661, 10, -4 }, { -451, 10, -4 }, { 19419, 10, -4 }, { 21858, 10, -4 }, { 21456, 10, -4 }, { -11341, 10, -4 }, { 7395, 10, -4 }, { -11787, 10, -4 }, { -21715, 10, -4 }, { 877, 10, -4 }, { 15857, 10, -4 }, { 2731, 10, -4 }, { 10788, 10, -4 }, { -8288, 10, -4 }, { 7862, 10, -4 } }, z { { -4805, 10, -4 }, { 2232, 10, -4 }, { 4802, 10, -4 }, { 7091, 10, -4 }, { -4237, 10, -4 }, { -2505, 10, -4 }, { 7965, 10, -4 }, { -1255, 10, -3 }, { 9091, 10, -4 }, { -7508, 10, -4 }, { -10946, 10, -4 }, { 10695, 10, -4 }, { 676, 10, -4 }, { 16798, 10, -4 }, { -14038, 10, -4 }, { 12605, 10, -4 }, { -1816, 10, -4 }, { 1428, 10, -3 }, { 4187, 10, -4 }, { -21645, 10, -4 }, { 1695, 10, -3 }, { 4067, 10, -4 }, { -16576, 10, -4 }, { -757, 10, -3 }, { -8452, 10, -4 }, { -18826, 10, -4 }, { 19761, 10, -4 }, { -5651, 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 "000025E500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 335921, 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 { 30449, 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 { "10219947 1 17022906748415322344", "11031198 65 15410900660399764292", "11062470 55 16515402954300614249", "11471102 20 16805317795182648782", "11471102 22 16370731417704694824", "12138202 97 17346875658726548007", "12251169 10 16805328803178495275", "124424 183 17275386495574270022", "13538477 17 18409163350498782379", "13581323 91 18343864424271672166", "13839132 238 17702392749168664809", "14144814 61 18335143059385369409", "14993402 34 18409727357135270093", "15310529 11 13326856600176653625", "15775835 57 18259985980755166533", "16945 1 18272664457898495469", "17844478 74 16415485943359901689", "18186145 218 16558202500815559245", "18534176 82 17632016445911785439", "190213 19 18260552216442828898", "200 152 17821723970740049411", "20201158 50 16128660747062787382", "20344682 1 16702301260799990997", "20645477 70 16878493545185710866", "21293036 1 14548737313608841036", "23402539 116 17917703591691883573", "23557571 272 17702104874817069286", "305870 269 18197505021368287315", "77492 1 18259984894181155639" } }, { 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 }, { 638, 10, -2 }, { 12, 10, -1 }, { 116, 10, -2 }, { 29, 10, -2 }, { 3, 10, -2 }, { -12, 10, -2 }, { 86, 10, -2 }, { -8, 10, -1 }, { -22, 10, -2 }, { 1, 10, -1 }, { 64, 10, -2 }, { 1, 10, -2 }, { -44, 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 { 511178, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1468, 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 { 2, 17, 18, 9, 1, 6, 11, 14, 8, 7, 12, 4, 5, 16, 15, 13, 3, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.68", "10 0.27", "11 -0.15", "12 -0.15", "13 0.08", "19 0.36", "2 -0.53", "20 0.15", "21 0.15", "22 0.4", "26 0.15", "27 0.15", "28 0.45", "3 -0.9", "4 0.27", "5 0.42", "6 -0.14", "8 -0.15", "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 { 3, 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 1 donor", "1 2 donor", "1 3 cation", "1 3 donor", "6 6 8 9 11 12 13 rings" } } }, count { heavy-atom 13, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }