PC-Compounds ::= { { id { id cid 7577 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13 }, aid2 { 14, 26, 27, 15, 28, 29, 4, 5, 16, 17, 6, 8, 7, 9, 10, 18, 11, 19, 12, 20, 13, 21, 14, 22, 15, 23, 14, 24, 15, 25 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, 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, 27, 28, 29 }, conformers { { x { { 47718, 10, -4 }, { -47745, 10, -4 }, { -14, 10, -4 }, { 12692, 10, -4 }, { -12516, 10, -4 }, { 18335, 10, -4 }, { -18362, 10, -4 }, { 18343, 10, -4 }, { -1837, 10, -3 }, { 30034, 10, -4 }, { -30061, 10, -4 }, { 30042, 10, -4 }, { -3007, 10, -3 }, { 3589, 10, -3 }, { -35917, 10, -4 }, { 43, 10, -4 }, { 44, 10, -4 }, { 13858, 10, -4 }, { -13915, 10, -4 }, { 1387, 10, -3 }, { -13927, 10, -4 }, { 34494, 10, -4 }, { -34521, 10, -4 }, { 34508, 10, -4 }, { -34535, 10, -4 }, { 51965, 10, -4 }, { 5197, 10, -3 }, { -51998, 10, -4 }, { -51992, 10, -4 } }, y { { -1, 10, -4 }, { 3, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { -1208, 10, -3 }, { 12079, 10, -4 }, { 12079, 10, -4 }, { -12079, 10, -4 }, { -12081, 10, -4 }, { 12081, 10, -4 }, { 1208, 10, -3 }, { -1208, 10, -3 }, { -1, 10, -4 }, { 2, 10, -4 }, { -8649, 10, -4 }, { 8647, 10, -4 }, { -21536, 10, -4 }, { 21564, 10, -4 }, { 21535, 10, -4 }, { -21565, 10, -4 }, { -2156, 10, -3 }, { 21561, 10, -4 }, { 21559, 10, -4 }, { -21558, 10, -4 }, { -8756, 10, -4 }, { 8755, 10, -4 }, { -8751, 10, -4 }, { 8759, 10, -4 } }, z { { 14279, 10, -4 }, { 14278, 10, -4 }, { -16721, 10, -4 }, { -846, 10, -3 }, { -8592, 10, -4 }, { -479, 10, -3 }, { -4791, 10, -4 }, { -48, 10, -2 }, { -4798, 10, -4 }, { 2806, 10, -4 }, { 2805, 10, -4 }, { 2795, 10, -4 }, { 2796, 10, -4 }, { 6598, 10, -4 }, { 6597, 10, -4 }, { -23503, 10, -4 }, { -23504, 10, -4 }, { -7701, 10, -4 }, { -7684, 10, -4 }, { -7719, 10, -4 }, { -7697, 10, -4 }, { 5707, 10, -4 }, { 5704, 10, -4 }, { 5686, 10, -4 }, { 5689, 10, -4 }, { 17034, 10, -4 }, { 17025, 10, -4 }, { 17024, 10, -4 }, { 17031, 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 "00001D9900000001" }, { 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 { 595807, 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 { 30447, 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 { "10366900 7 18339361975684831618", "10498660 4 13470688122716001147", "10799339 124 18410856533869985889", "11046707 91 16153420623797029368", "11132069 177 18273220798435247151", "12251169 10 18410855468723371383", "12363563 72 15502094150322426655", "12382932 28 18413388730628923796", "12507560 40 18270400486210829524", "12633257 1 18410575119022817731", "12696612 119 18410013264518451340", "12707595 3 14490192734387130772", "12892183 10 18338798914062254297", "13296908 3 15719105881283046871", "13581323 91 18259708886787379863", "13693222 15 18187081788565238549", "13705890 14 12468639409250171862", "13764800 53 16271934847683144887", "14576447 43 11746933192297546864", "15239191 94 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14 17915486959265389511", "25 1 12175631701982745444", "26918003 58 17894346696442708473", "27216 239 17060049406410817227", "4028521 119 12679465270270248107", "42 15 18041002834320598625", "4280585 95 11028838781159836768", "465052 167 15068925074125350425", "474 4 14476956813417283538", "5374978 207 18408895044345332537", "7097593 13 18411413986508322686", "90316 7 18187654565900303109" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 29873, 10, -2 }, { 84, 10, -1 }, { 141, 10, -2 }, { 125, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { 0, 10, 0 }, { 499, 10, -2 }, { 0, 10, 0 }, { -6, 10, -2 }, { 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 { 642237, 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 { 1654, 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, 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 { "27", "1 -0.9", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.1", "15 0.1", "18 0.15", "19 0.15", "2 -0.9", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.4", "27 0.4", "28 0.4", "29 0.4", "3 0.29", "4 -0.14", "5 -0.14", "6 -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 { 2, 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 { "6", "1 1 cation", "1 1 donor", "1 2 cation", "1 2 donor", "6 4 6 8 10 12 14 rings", "6 5 7 9 11 13 15 rings" } } }, count { heavy-atom 15, 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 } } }