PC-Compounds ::= { { id { id cid 46791653 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { s, o, o, o, o, o, n, n, n, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 16, 17, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 15, 22, 21, 25, 18, 27, 30, 25, 26, 10, 15, 18, 15, 19, 24, 26, 48, 11, 14, 13, 17, 13, 16, 20, 31, 16, 32, 33, 34, 35, 36, 23, 21, 22, 37, 38, 39, 40, 41, 42, 43, 44, 45, 25, 46, 47, 27, 28, 29, 49, 30, 50, 51 }, order { single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 17337, 10, -4 }, { -29581, 10, -4 }, { 4367, 10, -4 }, { -31228, 10, -4 }, { -47266, 10, -4 }, { -41948, 10, -4 }, { 18693, 10, -4 }, { -1884, 10, -4 }, { -44452, 10, -4 }, { 32433, 10, -4 }, { 35137, 10, -4 }, { 58537, 10, -4 }, { 4819, 10, -3 }, { 4278, 10, -3 }, { 10518, 10, -4 }, { 55832, 10, -4 }, { 24252, 10, -4 }, { 15199, 10, -4 }, { -6431, 10, -4 }, { 72491, 10, -4 }, { -20456, 10, -4 }, { 2558, 10, -4 }, { 26218, 10, -4 }, { -51717, 10, -4 }, { -42776, 10, -4 }, { -40085, 10, -4 }, { -32923, 10, -4 }, { -27367, 10, -4 }, { -21909, 10, -4 }, { -24517, 10, -4 }, { 50345, 10, -4 }, { 40797, 10, -4 }, { 63802, 10, -4 }, { 28303, 10, -4 }, { 18198, 10, -4 }, { 17772, 10, -4 }, { 79811, 10, -4 }, { 74363, 10, -4 }, { 74219, 10, -4 }, { -21527, 10, -4 }, { -22676, 10, -4 }, { 1236, 10, -4 }, { 22293, 10, -4 }, { 3464, 10, -3 }, { 29441, 10, -4 }, { -5823, 10, -3 }, { -57726, 10, -4 }, { -42372, 10, -4 }, { -27239, 10, -4 }, { -16718, 10, -4 }, { -22374, 10, -4 } }, y { { -21121, 10, -4 }, { -19405, 10, -4 }, { 4678, 10, -4 }, { 24252, 10, -4 }, { -33617, 10, -4 }, { 8418, 10, -4 }, { -3152, 10, -4 }, { -15381, 10, -4 }, { 1611, 10, -4 }, { -1258, 10, -4 }, { 8047, 10, -4 }, { 2086, 10, -4 }, { 9719, 10, -4 }, { -8891, 10, -4 }, { -1241, 10, -3 }, { -7219, 10, -4 }, { 16367, 10, -4 }, { 4722, 10, -4 }, { -25271, 10, -4 }, { 3864, 10, -4 }, { -30302, 10, -4 }, { -29656, 10, -4 }, { 13735, 10, -4 }, { -10454, 10, -4 }, { -22476, 10, -4 }, { 1021, 10, -3 }, { 22427, 10, -4 }, { 32854, 10, -4 }, { 4165, 10, -3 }, { 35971, 10, -4 }, { 16936, 10, -4 }, { -16168, 10, -4 }, { -1324, 10, -3 }, { 24424, 10, -4 }, { 21166, 10, -4 }, { 10254, 10, -4 }, { 128, 10, -3 }, { 1428, 10, -3 }, { -2517, 10, -4 }, { -34437, 10, -4 }, { -38112, 10, -4 }, { -37211, 10, -4 }, { 19518, 10, -4 }, { 7895, 10, -4 }, { 20948, 10, -4 }, { -12339, 10, -4 }, { -9115, 10, -4 }, { 3866, 10, -4 }, { 34014, 10, -4 }, { 50961, 10, -4 }, { 38858, 10, -4 } }, z { { -10976, 10, -4 }, { -3105, 10, -4 }, { 25586, 10, -4 }, { -14261, 10, -4 }, { 719, 10, -4 }, { 15595, 10, -4 }, { 8065, 10, -4 }, { 5328, 10, -4 }, { -6442, 10, -4 }, { 3, 10, -1 }, { -7033, 10, -4 }, { -6254, 10, -4 }, { -11659, 10, -4 }, { 8408, 10, -4 }, { 2142, 10, -4 }, { 3781, 10, -4 }, { -13, 10, -1 }, { 19652, 10, -4 }, { -3174, 10, -4 }, { -11211, 10, -4 }, { -1401, 10, -4 }, { -1267, 10, -3 }, { 24827, 10, -4 }, { -3712, 10, -4 }, { -1771, 10, -4 }, { 3589, 10, -4 }, { -9, 10, -2 }, { 6145, 10, -4 }, { -3506, 10, -4 }, { -15761, 10, -4 }, { -19503, 10, -4 }, { 16236, 10, -4 }, { 8063, 10, -4 }, { -19225, 10, -4 }, { -5247, 10, -4 }, { -19354, 10, -4 }, { -3484, 10, -4 }, { -14037, 10, -4 }, { -19934, 10, -4 }, { 8695, 10, -4 }, { -8767, 10, -4 }, { -20286, 10, -4 }, { 33268, 10, -4 }, { 28601, 10, -4 }, { 17294, 10, -4 }, { -12294, 10, -4 }, { 5333, 10, -4 }, { -16129, 10, -4 }, { 16889, 10, -4 }, { -1751, 10, -4 }, { -25946, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C9FBE500000001" }, { 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 { 868143, 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 { 40598, 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 { "100830 39 18409167697517090358", "10165383 225 18200324221286073993", "10670039 82 18410291427990759734", "12107183 9 17900810557873318602", "12422481 6 17975952299465288922", "12596602 18 17022902389008108667", "12788726 201 18260260888774582210", "13008946 170 13349172576301406968", "13402501 40 18201714068307715739", "13773456 30 17684355171275088157", "14117953 113 18411415121144184133", "14251751 93 18410009897111045261", "14251757 5 18409731797936210256", "14347329 18 18412260623631202034", "14363568 33 17760097611192507185", "14713325 29 18410018748970297687", "15001296 14 18189054346822676285", "15021287 119 17749105548710288850", "15183329 4 18408325493180392070", "15297060 5 18342182133296123649", "15604295 49 18199468952323739380", "15961568 22 18410296930229195999", "15975801 100 18113892711548722148", "17921350 177 16884682528502790461", "19611394 137 17826526749532550771", "21033650 10 18263950794553654158", "21857420 4 15615483756844379071", "21859007 373 18201145625539255952", "23536364 44 17631743672855145712", "25223398 141 18411131424978745840", "3493558 16 18260839210616227646", "354706 35 17980177722381897829", "4197921 191 18259704501984746182", "469060 322 18266761228005469491", "508706 21 18340204086002248295", "5252454 2 18198906916416877417", "550186 7 18342740701971655023", "6700243 42 17552961641484910879", "7808743 9 18336827489977584245" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57695, 10, -2 }, { 1328, 10, -2 }, { 451, 10, -2 }, { 172, 10, -2 }, { 978, 10, -2 }, { 136, 10, -2 }, { 9, 10, -1 }, { 82, 10, -2 }, { -269, 10, -2 }, { -751, 10, -2 }, { -147, 10, -2 }, { 101, 10, -2 }, { 89, 10, -2 }, { 21, 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 { 1218276, 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 { 3248, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 96, 118, 72, 65, 79, 86, 21, 34, 93, 24, 69, 111, 104, 115, 15, 18, 102, 83, 92, 16, 114, 50, 84, 119, 121, 64, 5, 107, 82, 6, 99, 46, 55, 71, 88, 27, 42, 109, 106, 80, 52, 62, 51, 19, 66, 78, 49, 97, 67, 35, 113, 101, 33, 36, 74, 110, 29, 85, 116, 54, 103, 94, 12, 37, 17, 98, 68, 28, 120, 57, 77, 40, 48, 31, 45, 14, 61, 117, 75, 63, 44, 81, 39, 38, 43, 91, 32, 3, 89, 90, 108, 20, 105, 87, 73, 56, 25, 41, 4, 95, 22, 23, 112, 60, 76, 100, 47, 58, 70, 53, 11, 59, 7, 9, 26, 10, 30, 8, 2 } } } } }, 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 { "38", "1 -0.08", "10 0.12", "11 -0.14", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.44", "16 -0.15", "17 0.14", "18 0.57", "19 0.05", "2 -0.43", "20 0.14", "21 0.46", "22 -0.11", "23 0.06", "24 0.36", "25 0.66", "26 0.71", "27 0.05", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.01", "31 0.15", "32 0.15", "33 0.15", "4 -0.28", "42 0.15", "48 0.37", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.57", "7 -0.24", "8 -0.57", "9 -0.73" } }, { 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 { 1, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "5 1 8 15 19 22 rings", "5 4 27 28 29 30 rings", "6 10 11 12 13 14 16 rings" } } }, count { heavy-atom 30, 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 } } }