PC-Compounds ::= { { id { id cid 892 }, 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 }, element { o, o, o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12 }, aid2 { 7, 19, 8, 20, 9, 21, 10, 22, 11, 23, 12, 24, 8, 9, 13, 10, 14, 11, 15, 12, 16, 12, 17, 18 }, order { single, single, single, single, 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, 23, 24 }, conformers { { x { { -23803, 10, -4 }, { 209, 10, -4 }, { -23946, 10, -4 }, { 24316, 10, -4 }, { -544, 10, -4 }, { 23786, 10, -4 }, { -1249, 10, -3 }, { 175, 10, -4 }, { -12894, 10, -4 }, { 12654, 10, -4 }, { -186, 10, -4 }, { 12723, 10, -4 }, { -13142, 10, -4 }, { 337, 10, -4 }, { -14703, 10, -4 }, { 13347, 10, -4 }, { -269, 10, -4 }, { 14533, 10, -4 }, { -31752, 10, -4 }, { -8052, 10, -4 }, { -23969, 10, -4 }, { 24137, 10, -4 }, { 684, 10, -3 }, { 24522, 10, -4 } }, y { { 15431, 10, -4 }, { 18874, 10, -4 }, { -13476, 10, -4 }, { 14546, 10, -4 }, { -25683, 10, -4 }, { -13726, 10, -4 }, { 7696, 10, -4 }, { 15514, 10, -4 }, { -6036, 10, -4 }, { 7377, 10, -4 }, { -1416, 10, -3 }, { -6358, 10, -4 }, { 6469, 10, -4 }, { 25085, 10, -4 }, { -4973, 10, -4 }, { 6075, 10, -4 }, { -17933, 10, -4 }, { -5365, 10, -4 }, { 10241, 10, -4 }, { 23664, 10, -4 }, { -2214, 10, -3 }, { 23178, 10, -4 }, { -31461, 10, -4 }, { -21991, 10, -4 } }, z { { 123, 10, -3 }, { -12253, 10, -4 }, { 3643, 10, -4 }, { 1107, 10, -4 }, { -7344, 10, -4 }, { 3696, 10, -4 }, { 5194, 10, -4 }, { 1653, 10, -4 }, { -159, 10, -3 }, { 5146, 10, -4 }, { 1136, 10, -4 }, { -1617, 10, -4 }, { 16077, 10, -4 }, { 6997, 10, -4 }, { -12355, 10, -4 }, { 1602, 10, -3 }, { 11442, 10, -4 }, { -12389, 10, -4 }, { 3343, 10, -4 }, { -14094, 10, -4 }, { -777, 10, -4 }, { 558, 10, -3 }, { -4785, 10, -4 }, { -1364, 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 "0000037C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 309528, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66012, 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 { "12423570 1 12103847851711818155", "12524768 44 18192721042165294617", "16945 1 18125711542054411040", "18185500 45 17763742491510720459", "193761 8 18411419509598537738", "20588541 1 18050855411761526771", "21040471 1 18341330088777361080", "2334 1 18411701014634712184", "23552423 10 18333454256943760586", "241688 4 18335138657033341745", "2748010 2 18411419505298250124", "5084963 1 17894631452352751839", "66348 1 18410855460133579491" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 21174, 10, -2 }, { 279, 10, -2 }, { 245, 10, -2 }, { 79, 10, -2 }, { 4, 10, -2 }, { 54, 10, -2 }, { 12, 10, -2 }, { -15, 10, -2 }, { -44, 10, -2 }, { -5, 10, -2 }, { 43, 10, -2 }, { 0, 10, 0 }, { -13, 10, -2 }, { -2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 425735, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1229, 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 "2012.02.08" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "18", "1 -0.68", "10 0.28", "11 0.28", "12 0.28", "19 0.4", "2 -0.68", "20 0.4", "21 0.4", "22 0.4", "23 0.4", "24 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.68", "7 0.28", "8 0.28", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 12, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 12, 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 1 } } }