PC-Compounds ::= { { id { id cid 71491924 }, 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 }, element { o, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 8, 4, 5, 8, 6, 7, 11, 6, 27, 28, 9, 10, 29, 30, 31, 8, 12, 14, 15, 32, 33, 34, 13, 35, 13, 36, 18, 16, 37, 17, 38, 19, 39, 19, 40, 20, 41, 21, 22, 23, 24, 42, 25, 43, 26, 44, 26, 45, 46 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, triple, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 9, bottom 10, below 29, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { -17591, 10, -4 }, { -27689, 10, -4 }, { -2267, 10, -4 }, { -26335, 10, -4 }, { -41198, 10, -4 }, { -13409, 10, -4 }, { -3853, 10, -4 }, { -16649, 10, -4 }, { -49744, 10, -4 }, { -4734, 10, -3 }, { 10743, 10, -4 }, { 8705, 10, -4 }, { 17863, 10, -4 }, { -49583, 10, -4 }, { -57783, 10, -4 }, { -57461, 10, -4 }, { -65662, 10, -4 }, { 31877, 10, -4 }, { -65501, 10, -4 }, { 43708, 10, -4 }, { 57793, 10, -4 }, { 66577, 10, -4 }, { 62745, 10, -4 }, { 80313, 10, -4 }, { 76479, 10, -4 }, { 85264, 10, -4 }, { -265, 10, -2 }, { -34648, 10, -4 }, { -40806, 10, -4 }, { -13718, 10, -4 }, { -11517, 10, -4 }, { -47279, 10, -4 }, { -41602, 10, -4 }, { -57659, 10, -4 }, { 13867, 10, -4 }, { 10974, 10, -4 }, { -43343, 10, -4 }, { -58196, 10, -4 }, { -5733, 10, -3 }, { -71912, 10, -4 }, { -71631, 10, -4 }, { 62871, 10, -4 }, { 56025, 10, -4 }, { 87154, 10, -4 }, { 80336, 10, -4 }, { 95958, 10, -4 } }, y { { 2217, 10, -4 }, { 8114, 10, -4 }, { 10526, 10, -4 }, { 9157, 10, -4 }, { 7787, 10, -4 }, { 16076, 10, -4 }, { 552, 10, -3 }, { 5036, 10, -4 }, { -2502, 10, -4 }, { 21766, 10, -4 }, { 9778, 10, -4 }, { 1626, 10, -4 }, { 4241, 10, -4 }, { -15798, 10, -4 }, { 1316, 10, -4 }, { -25279, 10, -4 }, { -8163, 10, -4 }, { 1771, 10, -4 }, { -21461, 10, -4 }, { -318, 10, -4 }, { -2804, 10, -4 }, { 6945, 10, -4 }, { -14985, 10, -4 }, { 4515, 10, -4 }, { -17417, 10, -4 }, { -7666, 10, -4 }, { -106, 10, -3 }, { 14758, 10, -4 }, { 4971, 10, -4 }, { 26764, 10, -4 }, { 14841, 10, -4 }, { 2642, 10, -3 }, { 28481, 10, -4 }, { 21701, 10, -4 }, { 13263, 10, -4 }, { -2694, 10, -4 }, { -18898, 10, -4 }, { 11511, 10, -4 }, { -35634, 10, -4 }, { -5201, 10, -4 }, { -28842, 10, -4 }, { 1649, 10, -3 }, { -22685, 10, -4 }, { 12106, 10, -4 }, { -26901, 10, -4 }, { -9559, 10, -4 } }, z { { -24319, 10, -4 }, { -4204, 10, -4 }, { 7121, 10, -4 }, { 10389, 10, -4 }, { -959, 10, -3 }, { 14521, 10, -4 }, { -5573, 10, -4 }, { -12385, 10, -4 }, { -2506, 10, -4 }, { -9221, 10, -4 }, { 11095, 10, -4 }, { -9854, 10, -4 }, { 673, 10, -4 }, { -6718, 10, -4 }, { 8233, 10, -4 }, { -189, 10, -4 }, { 14762, 10, -4 }, { 742, 10, -4 }, { 10552, 10, -4 }, { 801, 10, -4 }, { 872, 10, -4 }, { 56, 10, -2 }, { -3782, 10, -4 }, { 5672, 10, -4 }, { -3711, 10, -4 }, { 1017, 10, -4 }, { 14384, 10, -4 }, { 1473, 10, -3 }, { -2019, 10, -3 }, { 12119, 10, -4 }, { 25229, 10, -4 }, { 683, 10, -4 }, { -15727, 10, -4 }, { -12915, 10, -4 }, { 20853, 10, -4 }, { -19513, 10, -4 }, { -15059, 10, -4 }, { 11911, 10, -4 }, { -3462, 10, -4 }, { 23136, 10, -4 }, { 1564, 10, -3 }, { 9262, 10, -4 }, { -7497, 10, -4 }, { 9353, 10, -4 }, { -7335, 10, -4 }, { 1072, 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 "0442E15400000001" }, { 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 { 522975, 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 { 30549, 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 16702306754031137394", "10299344 5 18342460357061556494", "10554248 39 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"17780758 139 17703795825712848419", "18335252 98 18412829110166817274", "18608769 82 18342174492412478722", "20105231 36 17489596666960737270", "21150785 3 16226048898914257898", "21304253 13 14549015494356251194", "21521721 280 17131827708006498090", "21623969 137 18060142029162956838", "21756936 100 13758357787267252343", "21792961 116 18271520901755983245", "22288116 15 14923951184395136051", "23081809 10 16009021744921523064", "23424782 7 18260830427893221618", "23522609 53 16271369763131290096", "23569943 247 17830737557239732898", "23576562 1 11386948738577622019", "23845131 108 12582856024055996151", "3178227 256 17632580470160808362", "3383291 50 17967818287903938083", "4169191 19 11314302824250741564", "4339292 15 18338507638735598095", "437795 83 12540682722211494719", "444735 82 10807633616315033746", "445580 167 16298394582495056934", "4938544 92 18114739322938968189", "5104073 3 16844463626194088150", "5385378 56 14476972159952682732", "54039377 194 16878235259692168171", "5758199 1 14046024096225562324", "58083652 198 16773784918337147217", "5969126 39 16660357082659661783", "6009941 240 18338796715614407917", "636775 72 10519990352748299147", "636775 8 18342468036832685190", "6376802 90 18193840332302449429", "6691757 9 14476959013226503613", "7226269 152 13326861032641302259", "9953998 17 18411985750314552961", "999808 66 18343865523804626415" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51924, 10, -2 }, { 247, 10, -1 }, { 19, 10, -1 }, { 137, 10, -2 }, { 3731, 10, -2 }, { 76, 10, -2 }, { 22, 10, -2 }, { 1286, 10, -2 }, { -406, 10, -2 }, { -268, 10, -2 }, { -9, 10, -2 }, { -172, 10, -2 }, { -25, 10, -2 }, { 151, 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 { 1137332, 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 { 2802, 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, 6, 2, 3, 7, 8, 5, 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 { "37", "1 -0.57", "11 -0.3", "12 -0.15", "13 0.02", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.02", "19 -0.15", "2 -0.66", "20 -0.07", "21 0.07", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 0.05", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.3", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 0.44", "6 0.26", "7 -0.24", "8 0.71", "9 -0.14" } }, { 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 { 26, 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 { "6", "1 1 acceptor", "1 3 cation", "5 3 7 11 12 13 rings", "6 2 3 4 6 7 8 rings", "6 21 22 23 24 25 26 rings", "6 9 14 15 16 17 19 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }