PC-Compounds ::= { { id { id cid 69271712 }, 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, 37, 38, 39 }, element { cl, o, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 18, 19, 19, 20, 20, 21, 22 }, aid2 { 21, 15, 9, 15, 32, 10, 16, 36, 6, 11, 12, 23, 13, 14, 8, 9, 19, 15, 16, 20, 17, 18, 24, 25, 26, 27, 28, 29, 17, 30, 18, 31, 33, 34, 35, 21, 37, 22, 38, 22, 39 }, order { single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 8, ltop 7, lbottom 15, right 16, rtop 4, rbottom 33, parity any, type planar } }, 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, 37, 38, 39 }, conformers { { x { { -50419, 10, -4 }, { -1303, 10, -3 }, { -34845, 10, -4 }, { 6596, 10, -4 }, { 6022, 10, -3 }, { 46152, 10, -4 }, { -29908, 10, -4 }, { -17447, 10, -4 }, { -40152, 10, -4 }, { 1984, 10, -3 }, { 67963, 10, -4 }, { 67978, 10, -4 }, { 43588, 10, -4 }, { 3556, 10, -3 }, { -20861, 10, -4 }, { -4917, 10, -4 }, { 30432, 10, -4 }, { 22405, 10, -4 }, { -32824, 10, -4 }, { -53508, 10, -4 }, { -46291, 10, -4 }, { -56532, 10, -4 }, { 60112, 10, -4 }, { 62683, 10, -4 }, { 77911, 10, -4 }, { 69289, 10, -4 }, { 77928, 10, -4 }, { 6271, 10, -3 }, { 69303, 10, -4 }, { 51683, 10, -4 }, { 3739, 10, -3 }, { -40536, 10, -4 }, { -3637, 10, -4 }, { 28575, 10, -4 }, { 1462, 10, -3 }, { 5551, 10, -4 }, { -24915, 10, -4 }, { -61382, 10, -4 }, { -66968, 10, -4 } }, y { { -35287, 10, -4 }, { 30266, 10, -4 }, { 21199, 10, -4 }, { 8924, 10, -4 }, { -9968, 10, -4 }, { -5016, 10, -4 }, { -1261, 10, -4 }, { 6328, 10, -4 }, { 8252, 10, -4 }, { 4254, 10, -4 }, { -5692, 10, -4 }, { -5679, 10, -4 }, { 8695, 10, -4 }, { -14092, 10, -4 }, { 20948, 10, -4 }, { 1739, 10, -4 }, { 1333, 10, -3 }, { -9458, 10, -4 }, { -1477, 10, -3 }, { 4735, 10, -4 }, { -18555, 10, -4 }, { -8895, 10, -4 }, { -20953, 10, -4 }, { -8855, 10, -4 }, { -10274, 10, -4 }, { 5169, 10, -4 }, { -10259, 10, -4 }, { -8835, 10, -4 }, { 5183, 10, -4 }, { 15942, 10, -4 }, { -24805, 10, -4 }, { 29581, 10, -4 }, { -9008, 10, -4 }, { 24041, 10, -4 }, { -17001, 10, -4 }, { 19016, 10, -4 }, { -22201, 10, -4 }, { 12184, 10, -4 }, { -11963, 10, -4 } }, z { { 3, 10, -4 }, { -9, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { -4, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -3, 10, -4 }, { 12614, 10, -4 }, { -12598, 10, -4 }, { 1, 10, -3 }, { -15, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 9, 10, -4 }, { -15, 10, -4 }, { -3, 10, -4 }, { 4, 10, -4 }, { 1, 10, -4 }, { 6, 10, -4 }, { -5, 10, -4 }, { 21678, 10, -4 }, { 12746, 10, -4 }, { 13122, 10, -4 }, { -12721, 10, -4 }, { -21672, 10, -4 }, { -13094, 10, -4 }, { 21, 10, -4 }, { -24, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { 2, 10, -3 }, { -25, 10, -4 }, { 5, 10, -4 }, { -5, 10, -4 }, { 7, 10, -4 }, { 9, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042100A000000001" }, { 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 { 725294, 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 { 40684, 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 { "10 15 18201988955326639218", "10411042 1 18266460005101284555", "10595046 47 18334297561399235132", "10622 236 16837678862695601583", "11045515 52 18113334215529258173", "11315181 36 18408044009033432977", "11524674 6 16917068867290919719", "12107183 9 17543627535278571432", "12166972 35 17676491678512991084", "12236239 1 17822011995119867428", "12516196 113 18131630076056071936", "12760667 363 18343863338393974159", "13167823 11 18410009940023742766", "13288520 33 18411139134666295709", "13631057 29 18411135848599875355", "13911882 115 17917720067397759326", "1420 363 18202565068800992742", "14251732 16 18412542150358646680", "14341114 176 18412267246191457180", "14461889 52 18341324583552525730", "15183329 4 18335422357214905978", "15196674 1 18410575123333615333", "15250474 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urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 945245, 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 { 2438, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 14, 7, 12, 8, 11, 3, 13, 4, 9, 6, 5, 2, 10 } } } } }, 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 { "30", "1 -0.18", "10 0.1", "13 -0.15", "14 -0.15", "15 0.62", "16 -0.05", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.18", "22 -0.15", "3 -0.55", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.6", "5 0.14", "6 -0.14", "7 0.03", "8 -0.01", "9 0.12" } }, { 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 { 32, 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 { "8", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "3 5 11 12 hydrophobe", "5 3 7 8 9 15 rings", "6 6 10 13 14 17 18 rings", "6 7 9 19 20 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 5 } } }