PC-Compounds ::= { { id { id cid 52894024 }, 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 }, element { br, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 21, 11, 12, 14, 17, 18, 25, 14, 11, 13, 27, 9, 10, 28, 29, 11, 30, 31, 14, 32, 33, 13, 15, 16, 19, 34, 20, 35, 18, 21, 22, 20, 36, 37, 24, 23, 38, 24, 27, 39, 26, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, double, double, single, triple, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 3702, 10, -3 }, { -45063, 10, -4 }, { 1082, 10, -3 }, { 896, 10, -3 }, { 12504, 10, -4 }, { -23115, 10, -4 }, { 66488, 10, -4 }, { -145, 10, -2 }, { -19768, 10, -4 }, { -5754, 10, -4 }, { -28055, 10, -4 }, { -46262, 10, -4 }, { -33436, 10, -4 }, { 6794, 10, -4 }, { -57727, 10, -4 }, { -32064, 10, -4 }, { 22399, 10, -4 }, { 21217, 10, -4 }, { -5609, 10, -3 }, { -43435, 10, -4 }, { 35016, 10, -4 }, { 32651, 10, -4 }, { 45268, 10, -4 }, { 4645, 10, -3 }, { 8189, 10, -4 }, { -5487, 10, -4 }, { 56978, 10, -4 }, { -2298, 10, -3 }, { -8792, 10, -4 }, { -25546, 10, -4 }, { -11379, 10, -4 }, { -2542, 10, -4 }, { -11528, 10, -4 }, { -6764, 10, -3 }, { -2222, 10, -3 }, { -64835, 10, -4 }, { -42356, 10, -4 }, { 32027, 10, -4 }, { 56308, 10, -4 }, { 15586, 10, -4 }, { 975, 10, -3 }, { -733, 10, -3 }, { -13317, 10, -4 }, { -6353, 10, -4 } }, y { { -26182, 10, -4 }, { -11627, 10, -4 }, { -11798, 10, -4 }, { 12453, 10, -4 }, { -22825, 10, -4 }, { -1676, 10, -4 }, { 23226, 10, -4 }, { -32909, 10, -4 }, { -21881, 10, -4 }, { -27738, 10, -4 }, { -11324, 10, -4 }, { 2383, 10, -4 }, { 6271, 10, -4 }, { -20694, 10, -4 }, { 9426, 10, -4 }, { 17614, 10, -4 }, { -4695, 10, -4 }, { 7499, 10, -4 }, { 20613, 10, -4 }, { 24671, 10, -4 }, { -9645, 10, -4 }, { 14742, 10, -4 }, { 979, 10, -3 }, { -2404, 10, -4 }, { 20585, 10, -4 }, { 18921, 10, -4 }, { 17204, 10, -4 }, { -38379, 10, -4 }, { -40097, 10, -4 }, { -26621, 10, -4 }, { -16886, 10, -4 }, { -36213, 10, -4 }, { -21054, 10, -4 }, { 6316, 10, -4 }, { 20871, 10, -4 }, { 26207, 10, -4 }, { 33399, 10, -4 }, { 24416, 10, -4 }, { -6244, 10, -4 }, { 17626, 10, -4 }, { 31067, 10, -4 }, { 8443, 10, -4 }, { 22036, 10, -4 }, { 24942, 10, -4 } }, z { { 19327, 10, -4 }, { -10655, 10, -4 }, { 1027, 10, -3 }, { -2986, 10, -4 }, { -10279, 10, -4 }, { -1463, 10, -4 }, { -6074, 10, -4 }, { -6421, 10, -4 }, { -15717, 10, -4 }, { 5028, 10, -4 }, { -8866, 10, -4 }, { -676, 10, -4 }, { 3306, 10, -4 }, { 333, 10, -4 }, { 3339, 10, -4 }, { 116, 10, -2 }, { 6977, 10, -4 }, { 308, 10, -4 }, { 11547, 10, -4 }, { 15635, 10, -4 }, { 10274, 10, -4 }, { -3064, 10, -4 }, { 232, 10, -4 }, { 6902, 10, -4 }, { -14678, 10, -4 }, { -20951, 10, -4 }, { -3247, 10, -4 }, { -212, 10, -3 }, { -12426, 10, -4 }, { -23755, 10, -4 }, { -20706, 10, -4 }, { 11195, 10, -4 }, { 11492, 10, -4 }, { 186, 10, -4 }, { 14843, 10, -4 }, { 14768, 10, -4 }, { 22016, 10, -4 }, { -7984, 10, -4 }, { 9456, 10, -4 }, { -22225, 10, -4 }, { -11901, 10, -4 }, { -23501, 10, -4 }, { -13981, 10, -4 }, { -30041, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0327194800000001" }, { 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 { 597312, 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 { 40669, 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 { "10382601 240 18261112911428026946", "10670039 82 18201717383542322781", "10906281 52 17824269409526875684", "11513181 2 17988927747152476487", "12236239 1 18411136931116087801", "12422481 6 18118960291704711617", "12633257 1 18268983211401272027", "13782708 43 14851603271525922368", "14294032 229 17775007925516777335", "14341114 328 18272932687533967937", "14394314 77 18409732867974969489", "14739800 52 17986085604705753144", "14765038 42 18335708268898238196", "14790565 3 18409168801081455820", "14840074 17 18186243930566652220", "15238133 3 17774995744218724024", "15297060 5 18059585705916493538", "20511986 3 18337098012693167153", "20739085 24 18115031800956505468", "21033648 144 18040991852005216447", "21033648 29 15482663563735978921", "23559900 14 17345765070420235821", "3633792 109 18263626516128005493", "38570 142 18261686921655451774", "474 4 18337390444642899355", "5048184 11 18272374135869468937", "5104073 3 18042111219852085834", "6328613 192 18338518655294998548", "7064713 232 18200302235047499771", "7288768 16 18260833713237807027", "7808743 9 18272087210273395459" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53787, 10, -2 }, { 1327, 10, -2 }, { 366, 10, -2 }, { 16, 10, -1 }, { 196, 10, -2 }, { 153, 10, -2 }, { 5, 10, -2 }, { -884, 10, -2 }, { -307, 10, -2 }, { 58, 10, -2 }, { 15, 10, -2 }, { -51, 10, -2 }, { -5, 10, -2 }, { -378, 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 { 1123579, 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 { 3097, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 166, 24, 72, 127, 143, 103, 111, 50, 176, 98, 122, 61, 40, 33, 158, 55, 58, 94, 144, 141, 77, 37, 28, 156, 46, 20, 137, 60, 31, 162, 59, 5, 66, 54, 56, 30, 75, 83, 102, 11, 91, 48, 42, 45, 67, 52, 140, 117, 15, 32, 132, 99, 18, 68, 51, 39, 118, 63, 90, 3, 14, 131, 85, 123, 119, 152, 93, 10, 136, 174, 96, 115, 57, 81, 175, 16, 112, 64, 80, 121, 164, 35, 173, 129, 101, 89, 139, 34, 62, 114, 76, 145, 95, 148, 70, 4, 109, 161, 154, 170, 155, 84, 165, 124, 25, 19, 159, 53, 29, 73, 9, 172, 168, 71, 153, 151, 135, 86, 149, 6, 69, 74, 171, 100, 13, 105, 27, 49, 169, 21, 138, 92, 178, 134, 163, 17, 130, 38, 133, 41, 7, 126, 167, 43, 12, 78, 108, 23, 88, 26, 150, 110, 2, 65, 107, 79, 157, 125, 142, 97, 44, 160, 8, 146, 106, 116, 177, 82, 36, 120, 104, 128, 87, 147, 47, 113 } } } } }, 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 { "31", "1 -0.11", "10 0.06", "11 0.2", "12 0.04", "13 0.23", "14 0.66", "15 -0.15", "16 -0.15", "17 0.08", "18 0.08", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.11", "22 -0.15", "23 0.07", "24 -0.15", "25 0.28", "27 0.48", "3 -0.23", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "5 -0.57", "6 -0.57", "7 -0.56", "9 0.18" } }, { 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 { 8, 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 { "8", "1 1 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "5 2 6 11 12 13 rings", "6 12 13 15 16 19 20 rings", "6 17 18 21 22 23 24 rings" } } }, count { heavy-atom 27, 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 } } }