PC-Compounds ::= { { id { id cid 59015001 }, 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 }, element { o, o, 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 }, isotope { { aid 17, value 2 }, { aid 18, value 2 }, { aid 19, value 2 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14 }, aid2 { 15, 33, 15, 4, 8, 9, 16, 5, 17, 18, 10, 11, 7, 12, 13, 14, 15, 19, 20, 21, 22, 23, 24, 25, 12, 26, 13, 27, 28, 29, 30, 31, 32 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 14, bottom 15, below 19, 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 }, conformers { { x { { -4589, 10, -3 }, { -25368, 10, -4 }, { 37784, 10, -4 }, { 30643, 10, -4 }, { 15603, 10, -4 }, { -12194, 10, -4 }, { -27052, 10, -4 }, { 33528, 10, -4 }, { 52946, 10, -4 }, { 803, 10, -3 }, { 9277, 10, -4 }, { -5868, 10, -4 }, { -4622, 10, -4 }, { -3443, 10, -3 }, { -32386, 10, -4 }, { 35273, 10, -4 }, { 34253, 10, -4 }, { 33384, 10, -4 }, { -29989, 10, -4 }, { 34842, 10, -4 }, { 23082, 10, -4 }, { 39539, 10, -4 }, { 56062, 10, -4 }, { 56232, 10, -4 }, { 58202, 10, -4 }, { 12819, 10, -4 }, { 15072, 10, -4 }, { -11589, 10, -4 }, { -9387, 10, -4 }, { -33224, 10, -4 }, { -30616, 10, -4 }, { -45173, 10, -4 }, { -49098, 10, -4 } }, y { { 9491, 10, -4 }, { 18958, 10, -4 }, { 4755, 10, -4 }, { -7257, 10, -4 }, { -6786, 10, -4 }, { -5896, 10, -4 }, { -5393, 10, -4 }, { 18049, 10, -4 }, { 3079, 10, -4 }, { -53, 10, -3 }, { -12594, 10, -4 }, { -86, 10, -4 }, { -12151, 10, -4 }, { -12569, 10, -4 }, { 893, 10, -3 }, { 5077, 10, -4 }, { -16581, 10, -4 }, { -797, 10, -3 }, { -10335, 10, -4 }, { 17942, 10, -4 }, { 20411, 10, -4 }, { 26291, 10, -4 }, { 2855, 10, -4 }, { -6242, 10, -4 }, { 1133, 10, -3 }, { 3994, 10, -4 }, { -17473, 10, -4 }, { 4821, 10, -4 }, { -16719, 10, -4 }, { -7256, 10, -4 }, { -22757, 10, -4 }, { -13258, 10, -4 }, { 18729, 10, -4 } }, z { { -4394, 10, -4 }, { -2708, 10, -4 }, { -3742, 10, -4 }, { 276, 10, -3 }, { 1584, 10, -4 }, { -587, 10, -4 }, { -176, 10, -3 }, { 254, 10, -3 }, { -2473, 10, -4 }, { 11489, 10, -4 }, { -9407, 10, -4 }, { 10404, 10, -4 }, { -10492, 10, -4 }, { 9727, 10, -4 }, { -2941, 10, -4 }, { -14423, 10, -4 }, { -1785, 10, -4 }, { 13374, 10, -4 }, { -11126, 10, -4 }, { 13413, 10, -4 }, { 307, 10, -4 }, { -1462, 10, -4 }, { 8026, 10, -4 }, { -7191, 10, -4 }, { -7394, 10, -4 }, { 20131, 10, -4 }, { -17198, 10, -4 }, { 18232, 10, -4 }, { -19125, 10, -4 }, { 19234, 10, -4 }, { 11026, 10, -4 }, { 7707, 10, -4 }, { -5167, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03847F5900000001" }, { 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 { 318978, 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 { 30506, 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 { "106641 1 14635166649718928460", "11132069 177 15574711400116415114", "11796584 16 10735876166843252965", "12251169 10 13407081400766052866", "12670546 177 17346309444577032261", "13214271 11 18334012813298755463", "13705890 14 11167938065623495126", "13760787 19 18407755932650030810", "13760787 5 17346888823012527238", "14252887 29 13262393333215564232", "14289901 80 17968099771512196202", "14911166 2 16988840583751856910", "14943859 89 18335419062610674794", "14993402 34 16200428070041609999", "15209294 21 16805599235567571069", "15219456 202 18341057328305306623", "16945 1 16845569803236639259", "17834072 8 18131357389051642206", "18186145 218 17203607120695636706", "19026448 4 18261117361098612970", "19026448 5 18040709264610857842", "200 152 11455892460156515998", "201361 129 18041554720274975834", "20233049 118 18059850662886775048", "20645476 183 18272645779513539150", "20645477 56 18260270720429092611", "20645477 70 17917151572377879742", "20871999 31 17703497908810252375", "21119208 17 18131353020800928348", "21339142 149 17385730231089390867", "21501925 9 11097854086145834010", "21652331 79 18407476665202055789", "22854114 59 16443062789984828138", "23114952 82 17700703860669234229", "231179 274 18412826872050863334", "23402539 116 18187362168599868071", "23493267 7 18411135831346108003", "23557571 272 18335149721264812771", "23559900 14 18337669707537639090", "3545911 37 18259705583968117557", "4175511 318 18060700614986032374", "474 4 17531251681525727940", "4990 188 15698281118236677964" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 29695, 10, -2 }, { 878, 10, -2 }, { 156, 10, -2 }, { 102, 10, -2 }, { 361, 10, -2 }, { 49, 10, -2 }, { 12, 10, -2 }, { 292, 10, -2 }, { -65, 10, -2 }, { -4, 10, -1 }, { -2, 10, -1 }, { -23, 10, -2 }, { -19, 10, -2 }, { 53, 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 { 602664, 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 { 1731, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 10, 5, 12, 18, 13, 9, 16, 2, 19, 6, 4, 17, 14, 11, 7, 8, 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 { "16", "1 -0.65", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "15 0.66", "2 -0.57", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "33 0.5", "4 0.14", "5 -0.14", "6 -0.14", "7 0.2" } }, { 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 { 4, 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 acceptor", "1 14 hydrophobe", "1 2 acceptor", "3 1 2 15 anion", "3 3 8 9 hydrophobe", "6 5 6 10 11 12 13 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 3, covalent-unit 1, tautomers 1 } } }