PC-Compounds ::= { { id { id cid 638046 }, 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 }, element { c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7 }, aid2 { 2, 3, 5, 8, 4, 9, 10, 6, 11, 12, 7, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, order { 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 1, above 2, top 5, bottom 3, below 8, 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 }, conformers { { x { { -789, 10, -3 }, { 6009, 10, -4 }, { -16763, 10, -4 }, { 15551, 10, -4 }, { -6737, 10, -4 }, { -19369, 10, -4 }, { 29198, 10, -4 }, { -13049, 10, -4 }, { 4934, 10, -4 }, { 10699, 10, -4 }, { -12309, 10, -4 }, { -26438, 10, -4 }, { 16964, 10, -4 }, { 11389, 10, -4 }, { -158, 10, -4 }, { -2882, 10, -4 }, { -16572, 10, -4 }, { -10271, 10, -4 }, { -26726, 10, -4 }, { -23317, 10, -4 }, { 28371, 10, -4 }, { 33827, 10, -4 }, { 35871, 10, -4 } }, y { { 5989, 10, -4 }, { 1, 10, -3 }, { -2732, 10, -4 }, { -692, 10, -4 }, { 20085, 10, -4 }, { -1666, 10, -3 }, { -6001, 10, -4 }, { 6955, 10, -4 }, { -9944, 10, -4 }, { 6206, 10, -4 }, { -3625, 10, -4 }, { 2268, 10, -4 }, { 9219, 10, -4 }, { -7201, 10, -4 }, { 26367, 10, -4 }, { 19939, 10, -4 }, { 24906, 10, -4 }, { -2273, 10, -3 }, { -21851, 10, -4 }, { -16169, 10, -4 }, { -16074, 10, -4 }, { 494, 10, -4 }, { -6477, 10, -4 } }, z { { 417, 10, -3 }, { 7194, 10, -4 }, { -4908, 10, -4 }, { -476, 10, -3 }, { -1728, 10, -4 }, { 642, 10, -4 }, { -61, 10, -3 }, { 13823, 10, -4 }, { 1165, 10, -3 }, { 14962, 10, -4 }, { -14886, 10, -4 }, { -6265, 10, -4 }, { -9187, 10, -4 }, { -12522, 10, -4 }, { 4367, 10, -4 }, { -11972, 10, -4 }, { -2014, 10, -4 }, { 703, 10, -4 }, { -5587, 10, -4 }, { 10838, 10, -4 }, { 3597, 10, -4 }, { 6889, 10, -4 }, { -9272, 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 "0009BC5E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 17199, 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 { 20469, 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 { "12716758 59 18125715686977355138", "12897270 3 18409730672960811838", "16714656 1 18339082588299740057", "20653085 51 15791729668038118494", "21040471 1 17906727008008147112", "22082395 3 18408604755874203819", "23552423 10 18260550043316068554", "23552449 1 18340486673370486232", "29004967 10 18198059381360593603", "5943 1 12150450493362658641" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 14406, 10, -2 }, { 332, 10, -2 }, { 17, 10, -1 }, { 79, 10, -2 }, { 23, 10, -1 }, { 49, 10, -2 }, { 3, 10, -2 }, { -157, 10, -2 }, { -34, 10, -2 }, { -106, 10, -2 }, { -6, 10, -2 }, { 2, 10, -2 }, { 1, 10, -2 }, { 3, 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 { 247777, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 981, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 11, 10, 8, 3, 9, 6, 5, 12, 7, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 { "4", "1 5 hydrophobe", "1 6 hydrophobe", "1 7 hydrophobe", "4 1 2 3 4 hydrophobe" } } }, count { heavy-atom 7, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }