PC-Compound ::= { id { id cid 8130 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8 }, aid2 { 8, 3, 4, 9, 10, 5, 11, 12, 6, 13, 14, 7, 15, 16, 8, 17, 18, 19, 20, 21, 22 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 33867, 10, -4 }, { -5354, 10, -4 }, { -17034, 10, -4 }, { 8104, 10, -4 }, { -3047, 10, -3 }, { 19942, 10, -4 }, { -4211, 10, -3 }, { 33053, 10, -4 }, { -6072, 10, -4 }, { -5928, 10, -4 }, { -1619, 10, -3 }, { -16544, 10, -4 }, { 8703, 10, -4 }, { 8654, 10, -4 }, { -311, 10, -2 }, { -31305, 10, -4 }, { 19632, 10, -4 }, { 19791, 10, -4 }, { -51616, 10, -4 }, { -41749, 10, -4 }, { -41956, 10, -4 }, { 42099, 10, -4 } }, y { { 10806, 10, -4 }, { -6544, 10, -4 }, { 3339, 10, -4 }, { 765, 10, -4 }, { -3927, 10, -4 }, { -885, 10, -3 }, { 5845, 10, -4 }, { -1434, 10, -4 }, { -1321, 10, -3 }, { -12827, 10, -4 }, { 10134, 10, -4 }, { 9494, 10, -4 }, { 6985, 10, -4 }, { 7612, 10, -4 }, { -9892, 10, -4 }, { -10867, 10, -4 }, { -15023, 10, -4 }, { -15471, 10, -4 }, { 437, 10, -4 }, { 12746, 10, -4 }, { 11731, 10, -4 }, { -7746, 10, -4 } }, z { { -235, 10, -4 }, { 86, 10, -4 }, { 182, 10, -4 }, { 337, 10, -4 }, { -377, 10, -4 }, { -56, 10, -4 }, { 49, 10, -4 }, { 15, 10, -4 }, { 8765, 10, -4 }, { -8885, 10, -4 }, { -8387, 10, -4 }, { 9247, 10, -4 }, { 9359, 10, -4 }, { -8224, 10, -4 }, { -9553, 10, -4 }, { 8069, 10, -4 }, { -9094, 10, -4 }, { 8663, 10, -4 }, { -371, 10, -4 }, { -8441, 10, -4 }, { 9276, 10, -4 }, { 188, 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 "00001FC200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -20981, 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 { 15223, 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 { "11062470 55 18409449180746118607", "12932764 1 15769483245073291463", "14325111 11 18410573981057145283", "14390081 3 18409448089755899144", "170605 34 18408041810194735322", "190213 19 17346881147710504619", "20645477 70 18200031733586253663", "20719005 15 18410575089337958283", "21293036 1 16200431385851145530", "5460574 1 9223229650125527978" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 15877, 10, -2 }, { 759, 10, -2 }, { 95, 10, -2 }, { 61, 10, -2 }, { 223, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { 164, 10, -2 }, { 6, 10, -2 }, { -34, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 }, { -1, 10, -2 }, { -2, 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 { 278827, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1042, 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, 42, 43, 16, 9, 37, 29, 40, 41, 12, 6, 20, 18, 27, 32, 11, 44, 8, 22, 39, 3, 28, 2, 17, 4, 31, 25, 13, 38, 21, 36, 15, 34, 5, 33, 19, 35, 10, 14, 26, 23, 7, 24, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "4", "1 -0.57", "22 0.06", "6 0.06", "8 0.45" } }, { 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 { 5, 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 { "3", "1 1 acceptor", "1 7 hydrophobe", "5 2 3 4 5 6 hydrophobe" } } }, count { heavy-atom 8, 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 2 } }