PC-Compounds ::= { { id { id cid 31423 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16 }, aid2 { 2, 3, 5, 4, 6, 7, 11, 8, 12, 9, 13, 10, 14, 8, 17, 18, 10, 19, 20, 15, 21, 16, 22, 15, 23, 16, 24, 25, 26 }, order { single, double, single, double, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, double, single, double, 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, 25, 26 }, conformers { { x { { -7085, 10, -4 }, { 7085, 10, -4 }, { -14154, 10, -4 }, { 14154, 10, -4 }, { -14154, 10, -4 }, { 14154, 10, -4 }, { -6982, 10, -4 }, { 6981, 10, -4 }, { -6981, 10, -4 }, { 6982, 10, -4 }, { -28178, 10, -4 }, { 28178, 10, -4 }, { -28178, 10, -4 }, { 28178, 10, -4 }, { -35126, 10, -4 }, { 35126, 10, -4 }, { -12205, 10, -4 }, { 12203, 10, -4 }, { -12203, 10, -4 }, { 12205, 10, -4 }, { -33829, 10, -4 }, { 33827, 10, -4 }, { -33827, 10, -4 }, { 33828, 10, -4 }, { -45989, 10, -4 }, { 45989, 10, -4 } }, y { { 0, 10, 0 }, { 0, 10, 0 }, { 1225, 10, -3 }, { 12251, 10, -4 }, { -12251, 10, -4 }, { -1225, 10, -3 }, { 2429, 10, -3 }, { 2429, 10, -3 }, { -2429, 10, -3 }, { -2429, 10, -3 }, { 12083, 10, -4 }, { 12084, 10, -4 }, { -12084, 10, -4 }, { -12083, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 33836, 10, -4 }, { 33836, 10, -4 }, { -33836, 10, -4 }, { -33836, 10, -4 }, { 2138, 10, -3 }, { 21382, 10, -4 }, { -21382, 10, -4 }, { -2138, 10, -3 }, { 0, 10, 0 }, { 1, 10, -4 } }, z { { 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 }, { 0, 10, 0 }, { -1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00007ABF00000001" }, { 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 { 552043, 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 { 2043, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10967382 1 18410575097558614759", "11132069 177 18412257324748074536", "11471102 20 18410288108360808925", "11680986 33 18050004694746361457", "12382932 28 18411699872189235872", "13140716 1 18410856516690117072", "13221675 6 18410575088958091686", "13380535 76 18410572889935173923", "13897977 150 18338514145135849245", "14614273 12 18116146662860954381", "14790565 3 18338538385642065892", "15196674 1 18410575088958046212", "15536298 74 18344145895343584774", "16945 1 18410855464423129094", "193761 8 17762336911923347460", "19591789 44 18410579482710181158", "20510252 161 18272369737506869208", "20588541 1 18410858758663051628", "20905425 154 18053102826519293030", "21267235 1 18410583880756458406", "21501502 16 18410856533869998792", "22721475 48 18410578383198111653", "2334 1 18410856589704560647", "23402539 116 18342446050293437222", "23419403 2 16041881920678951465", "23463225 33 18408039598186104160", "23559900 14 18270688679624706332", "238 59 17757224337958452469", "2748010 2 18410856572524691567", "2897 32 18337111163755913468", "335352 9 18050568447716229566", "5104073 3 18410575084663079912", "528886 8 18411414020704199522", "53812653 166 18341891909112127168", "589210 1 17689999354742484833", "8809292 202 18333455347707503714" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32927, 10, -2 }, { 483, 10, -2 }, { 283, 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 { 771543, 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 { 1506, 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 } } } } }, 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 { "20", "10 -0.15", "11 -0.15", "12 -0.15", "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", "7 -0.15", "8 -0.15", "9 -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 { "4", "6 1 2 3 4 7 8 rings", "6 1 2 5 6 9 10 rings", "6 1 3 5 11 13 15 rings", "6 2 4 6 12 14 16 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 1 } } }