PC-Compounds ::= { { id { id cid 64962591 }, 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, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 16, 9, 10, 6, 10, 14, 8, 9, 24, 7, 9, 21, 12, 13, 22, 10, 11, 23, 15, 25, 26, 27, 28, 29, 30, 31, 32, 16, 17, 33, 34, 35, 18, 19, 36, 20, 37, 20, 38, 39 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 9, below 21, parity any, type tetrahedral }, tetrahedral { center 8, above 5, top 10, bottom 11, below 23, parity any, 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 }, conformers { { x { { -12487, 10, -4 }, { 22814, 10, -4 }, { 2775, 10, -4 }, { -413, 10, -4 }, { 25068, 10, -4 }, { 6076, 10, -4 }, { 9228, 10, -4 }, { 22351, 10, -4 }, { 18524, 10, -4 }, { 7266, 10, -4 }, { 2966, 10, -3 }, { -3492, 10, -4 }, { 19572, 10, -4 }, { -14794, 10, -4 }, { 25168, 10, -4 }, { -21273, 10, -4 }, { -22206, 10, -4 }, { -35163, 10, -4 }, { -36096, 10, -4 }, { -42576, 10, -4 }, { -594, 10, -4 }, { 13447, 10, -4 }, { 25859, 10, -4 }, { 33737, 10, -4 }, { 27944, 10, -4 }, { 4047, 10, -3 }, { -109, 10, -3 }, { -10327, 10, -4 }, { -8798, 10, -4 }, { 29444, 10, -4 }, { 20908, 10, -4 }, { 16444, 10, -4 }, { 27132, 10, -4 }, { 30722, 10, -4 }, { 14541, 10, -4 }, { -17352, 10, -4 }, { -40366, 10, -4 }, { -41869, 10, -4 }, { -53391, 10, -4 } }, y { { -1302, 10, -4 }, { -17329, 10, -4 }, { 20932, 10, -4 }, { 892, 10, -4 }, { 2442, 10, -4 }, { -11961, 10, -4 }, { -20483, 10, -4 }, { 9581, 10, -4 }, { -9234, 10, -4 }, { 11469, 10, -4 }, { 22951, 10, -4 }, { -26891, 10, -4 }, { -31206, 10, -4 }, { 195, 10, -3 }, { 31897, 10, -4 }, { 1089, 10, -4 }, { 3902, 10, -4 }, { 2179, 10, -4 }, { 4991, 10, -4 }, { 413, 10, -3 }, { -17707, 10, -4 }, { -14346, 10, -4 }, { 3422, 10, -4 }, { 4388, 10, -4 }, { 28115, 10, -4 }, { 21289, 10, -4 }, { -33773, 10, -4 }, { -19441, 10, -4 }, { -32615, 10, -4 }, { -26936, 10, -4 }, { -38005, 10, -4 }, { -37306, 10, -4 }, { 27385, 10, -4 }, { 41334, 10, -4 }, { 34419, 10, -4 }, { 4538, 10, -4 }, { 1531, 10, -4 }, { 6495, 10, -4 }, { 4975, 10, -4 } }, z { { -26344, 10, -4 }, { -18051, 10, -4 }, { 13531, 10, -4 }, { 1709, 10, -4 }, { -6609, 10, -4 }, { -1568, 10, -4 }, { 10687, 10, -4 }, { 5688, 10, -4 }, { -9845, 10, -4 }, { 7037, 10, -4 }, { 5854, 10, -4 }, { 16226, 10, -4 }, { 7292, 10, -4 }, { 659, 10, -4 }, { -5557, 10, -4 }, { -11662, 10, -4 }, { 12314, 10, -4 }, { -12331, 10, -4 }, { 11647, 10, -4 }, { -676, 10, -4 }, { -8107, 10, -4 }, { 18728, 10, -4 }, { 14031, 10, -4 }, { -11535, 10, -4 }, { 15373, 10, -4 }, { 5027, 10, -4 }, { 24409, 10, -4 }, { 20326, 10, -4 }, { 8543, 10, -4 }, { 5263, 10, -4 }, { 15789, 10, -4 }, { -1252, 10, -4 }, { -15332, 10, -4 }, { -5198, 10, -4 }, { -5022, 10, -4 }, { 22019, 10, -4 }, { -21854, 10, -4 }, { 20722, 10, -4 }, { -1194, 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 "03DF401F00000001" }, { 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 { 831512, 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 { 35521, 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 { "10064457 181 17972353718013447763", "10165383 225 17969529097836325725", "10980938 120 18060136544162476873", "11578080 2 17896873253604073933", "12326174 3 18340753867332738514", "12788726 201 16677792832888910059", "13009979 54 16701189568639701655", "13134695 92 17900239932433309746", "13149001 5 18193869052733102102", "14787075 74 17981325904794887979", "14817 1 10945061303301020758", "15309172 13 18116143549073162833", "15852999 172 18267862972609602288", "16945 1 18335424530077623290", "1813 80 17913206460480849014", "18186145 218 18409735087955317252", "19765921 60 18270669999740674009", "20361792 2 18055340341319217895", "20600515 1 17339828678240204264", "20645477 70 18272366447935979461", "21524375 3 18197768010985168976", "22112679 90 17631712890602956643", "22182313 1 17767994256548627556", "2255824 54 18413109433221906526", "22907989 373 17257091996008432564", "23419403 2 17693144915971174070", "23557571 272 16732980904085720477", "23559900 14 15936966327983549979", "23598291 2 17917430887449847889", "238 59 18268698571323801621", "25 1 18271247234781942240", "2748010 2 17911538793609882432", "298252 57 17417534742709239140", "3286 77 18115585920784570867", "34934 24 17917704699872749209", "4340502 62 18335700594134201355", "474 4 18340483473335033656", "495365 180 17824241745109382423", "5845 1 12912332938108442284", "633830 44 18341342153583380913", "77492 1 17774995774499804793", "81228 2 16388705937374482810", "9981440 41 16406441609866055632" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39176, 10, -2 }, { 557, 10, -2 }, { 308, 10, -2 }, { 186, 10, -2 }, { 437, 10, -2 }, { 92, 10, -2 }, { -94, 10, -2 }, { -25, 10, -1 }, { -22, 10, -2 }, { -379, 10, -2 }, { 104, 10, -2 }, { 63, 10, -2 }, { 28, 10, -2 }, { 33, 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 { 811636, 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 { 2237, 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, 38, 30, 12, 31, 40, 14, 9, 26, 35, 28, 7, 34, 44, 41, 22, 33, 32, 10, 4, 45, 6, 18, 42, 8, 23, 19, 29, 5, 3, 24, 36, 43, 47, 11, 46, 17, 2, 39, 15, 16, 48, 37, 21, 20, 13, 25, 27 } } } } }, 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", "1 -0.18", "10 0.57", "14 0.12", "16 0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "24 0.37", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "5 -0.73", "6 0.36", "8 0.36", "9 0.57" } }, { 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 { 38, 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 { "7", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "3 7 12 13 hydrophobe", "6 14 16 17 18 19 20 rings", "6 4 5 6 8 9 10 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }