PC-Compounds ::= { { id { id cid 71195521 }, 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 }, element { f, f, f, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14 }, aid2 { 15, 15, 15, 8, 12, 16, 7, 9, 10, 17, 8, 18, 19, 11, 20, 21, 22, 23, 24, 25, 13, 16, 14, 15, 14, 26, 27 }, order { single, single, single, single, double, triple, single, single, single, single, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { 29805, 10, -4 }, { 38976, 10, -4 }, { 3263, 10, -3 }, { 5038, 10, -4 }, { -32621, 10, -4 }, { -25315, 10, -4 }, { -18625, 10, -4 }, { -7059, 10, -4 }, { -15506, 10, -4 }, { -37191, 10, -4 }, { -9111, 10, -4 }, { 15568, 10, -4 }, { 1965, 10, -4 }, { 14575, 10, -4 }, { 28954, 10, -4 }, { -22084, 10, -4 }, { -29118, 10, -4 }, { -14846, 10, -4 }, { -26058, 10, -4 }, { -10717, 10, -4 }, { -7681, 10, -4 }, { -20691, 10, -4 }, { -33973, 10, -4 }, { -44502, 10, -4 }, { -42299, 10, -4 }, { 935, 10, -4 }, { 2322, 10, -3 } }, y { { -15082, 10, -4 }, { 422, 10, -3 }, { -8493, 10, -4 }, { -503, 10, -3 }, { 24983, 10, -4 }, { -15462, 10, -4 }, { -7617, 10, -4 }, { 1002, 10, -4 }, { -24922, 10, -4 }, { -23446, 10, -4 }, { 14127, 10, -4 }, { 2486, 10, -4 }, { 21538, 10, -4 }, { 15681, 10, -4 }, { -4102, 10, -4 }, { 20118, 10, -4 }, { -8397, 10, -4 }, { -14732, 10, -4 }, { -1618, 10, -4 }, { -31692, 10, -4 }, { -19405, 10, -4 }, { -31049, 10, -4 }, { -30803, 10, -4 }, { -16801, 10, -4 }, { -28806, 10, -4 }, { 31883, 10, -4 }, { 21457, 10, -4 } }, z { { -7574, 10, -4 }, { -3564, 10, -4 }, { 12895, 10, -4 }, { 4143, 10, -4 }, { -118, 10, -4 }, { -3093, 10, -4 }, { 8363, 10, -4 }, { 3918, 10, -4 }, { -10065, 10, -4 }, { 2338, 10, -4 }, { -19, 10, -4 }, { 222, 10, -4 }, { -3983, 10, -4 }, { -3889, 10, -4 }, { 499, 10, -4 }, { -73, 10, -4 }, { -10579, 10, -4 }, { 15843, 10, -4 }, { 13753, 10, -4 }, { -2909, 10, -4 }, { -15363, 10, -4 }, { -17523, 10, -4 }, { 9787, 10, -4 }, { 7063, 10, -4 }, { -5733, 10, -4 }, { -7164, 10, -4 }, { -6972, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043E5B8100000001" }, { 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 { 24669, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 20297, 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 { "11322862 65 18267308621064695759", "11578080 2 17702373139002210865", "116883 192 18412546543867435039", "12553582 1 18196652019388757791", "13083527 12 17906704232060236320", "13140716 1 18409442566433673352", "13380535 76 18196086638794582893", "13583140 156 14404920076110056671", "14178342 30 18336812118442431282", "15042514 8 18264206920110858443", "15669948 3 18335702702504090632", "15852999 172 17844806984224153343", "16945 1 17974298920990738336", "193761 8 18337674234111428421", "20261772 1 18338252500429424137", "20524608 308 18341050709876507601", "20645476 183 17025187058042576858", "20645477 70 18049158066852116543", "20711985 365 18410855494915226621", "20871998 184 18342742905431795319", "20871999 31 18337403672857152782", "21296965 67 18338516468776511875", "21501502 16 18334580174041548076", "2255824 54 17042605886712479623", "2334 1 18335143141100901048", "23388829 49 18193835075114681524", "23402539 116 18260266335610472238", "23419403 2 17398616580107452204", "23557571 272 18343309175853924244", "23559900 14 18198340663981738558", "2748010 2 18126016978796396303", "34934 24 18187644648604207256", "54173680 148 18410013213115876489", "6338986 31 18266728254749928314", "69090 78 18337950065622152105", "7364860 26 17982171432962052272", "81228 2 18335416906911781713" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 29749, 10, -2 }, { 583, 10, -2 }, { 298, 10, -2 }, { 86, 10, -2 }, { 178, 10, -2 }, { 87, 10, -2 }, { 5, 10, -2 }, { -28, 10, -1 }, { 18, 10, -2 }, { -264, 10, -2 }, { -53, 10, -2 }, { 9, 10, -2 }, { -3, 10, -1 }, { -31, 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 { 615621, 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 { 1716, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 3, 5, 2, 4 } } } } }, 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 { "15", "1 -0.34", "11 0.07", "12 0.17", "13 -0.15", "14 -0.15", "15 1.16", "16 0.48", "2 -0.34", "26 0.15", "27 0.15", "3 -0.34", "4 -0.62", "5 -0.56", "7 0.14", "8 0.17" } }, { 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 { 3, 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 { "4", "1 4 acceptor", "1 5 acceptor", "3 6 9 10 hydrophobe", "6 4 8 11 12 13 14 rings" } } }, count { heavy-atom 16, 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 } } }