PC-Compounds ::= { { id { id cid 9115 }, 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, 29, 30, 31, 32, 33, 34, 35, 36 }, element { c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 23, 23, 24 }, aid2 { 2, 3, 7, 4, 8, 5, 9, 6, 10, 6, 11, 12, 13, 15, 14, 23, 18, 21, 16, 24, 17, 20, 19, 22, 21, 25, 15, 26, 27, 19, 32, 22, 29, 20, 34, 28, 31, 30, 35, 24, 33, 36 }, order { single, single, double, single, double, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { -5083, 10, -4 }, { 8889, 10, -4 }, { -13972, 10, -4 }, { 13972, 10, -4 }, { -8889, 10, -4 }, { 5083, 10, -4 }, { -1016, 10, -3 }, { 17769, 10, -4 }, { -2793, 10, -3 }, { 27929, 10, -4 }, { -17769, 10, -4 }, { 10161, 10, -4 }, { -24028, 10, -4 }, { 12571, 10, -4 }, { -1218, 10, -4 }, { 328, 10, -2 }, { -12569, 10, -4 }, { -36599, 10, -4 }, { 24028, 10, -4 }, { -31582, 10, -4 }, { -328, 10, -2 }, { 1219, 10, -4 }, { 31581, 10, -4 }, { 36598, 10, -4 }, { -28165, 10, -4 }, { 19217, 10, -4 }, { -49, 10, -2 }, { 28166, 10, -4 }, { -19215, 10, -4 }, { -43508, 10, -4 }, { -38609, 10, -4 }, { 43508, 10, -4 }, { 38609, 10, -4 }, { -47383, 10, -4 }, { 49, 10, -2 }, { 47382, 10, -4 } }, y { { -13198, 10, -4 }, { -11001, 10, -4 }, { -2197, 10, -4 }, { 2198, 10, -4 }, { 11001, 10, -4 }, { 13198, 10, -4 }, { -26382, 10, -4 }, { -2199, 10, -3 }, { -4393, 10, -4 }, { 4392, 10, -4 }, { 2199, 10, -3 }, { 26383, 10, -4 }, { -28386, 10, -4 }, { -35001, 10, -4 }, { -37169, 10, -4 }, { 1753, 10, -3 }, { 35001, 10, -4 }, { 6615, 10, -4 }, { 28386, 10, -4 }, { 19641, 10, -4 }, { -1753, 10, -3 }, { 3717, 10, -3 }, { -1964, 10, -3 }, { -6615, 10, -4 }, { -3845, 10, -3 }, { -43616, 10, -4 }, { -47409, 10, -4 }, { 3845, 10, -3 }, { 43616, 10, -4 }, { -19462, 10, -4 }, { 27949, 10, -4 }, { 19461, 10, -4 }, { -27948, 10, -4 }, { 5167, 10, -4 }, { 4741, 10, -3 }, { -5167, 10, -4 } }, z { { 0, 10, 0 }, { -1, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 2, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 0, 10, 0 }, { 4, 10, -4 }, { 4, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 2, 10, -4 }, { -1, 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 "0000239B00000001" }, { 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 { 930553, 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 { 35837, 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 { "10411042 1 18410856602791052898", "10616163 171 18266180706665002182", "10693767 8 17913179037589054767", "10967382 1 18338517409158026341", "1100329 8 18338798914062254259", "11578080 2 16167163685847144052", "12038231 1 18410855481602998277", "12539773 59 17559666240468934849", "12553582 1 18266458702633897967", "13122387 1 17762055436946636806", "13140716 1 18410575084663079273", "138480 1 17978510836498432000", "14223421 5 18410575067488484482", "14790565 3 18266198264592548357", "16945 1 18266459797802975238", "19591789 44 18410579525664537735", "19930381 70 18410008875193762691", "20739085 24 18191333609152818985", "20775438 99 16905198737447674455", "20905425 154 18197223748297036524", "2334 1 18338799042911272967", "23559900 14 18413384337531903888", "238 59 17539364844809533317", "2748010 2 18410575123317784622", "335352 9 18338516343868883389", "350125 39 18337960085485097323", "352729 6 18410575050303340550" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49391, 10, -2 }, { 532, 10, -2 }, { 532, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1208838, 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 { 2106, 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 "2010.05.05" }, value ivec { 1 } } } } }, 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 { "24", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15" } }, { 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 { 0, 10, 0 } }, { 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 { "7", "6 1 2 3 4 5 6 rings", "6 1 2 7 8 14 15 rings", "6 1 3 7 9 13 21 rings", "6 2 4 8 10 23 24 rings", "6 3 5 9 11 18 20 rings", "6 4 6 10 12 16 19 rings", "6 5 6 11 12 17 22 rings" } } }, count { heavy-atom 24, 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 } } }