PC-Compounds ::= { { id { id cid 54712522 }, 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 }, element { cl, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23 }, aid2 { 22, 9, 13, 34, 11, 12, 9, 10, 11, 11, 12, 26, 9, 12, 13, 15, 24, 25, 14, 17, 27, 23, 28, 17, 18, 19, 29, 20, 30, 21, 31, 22, 32, 22, 33, 35, 36 }, order { single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 12, right 13, rtop 3, rbottom 14, parity same, type planar }, planar { left 14, ltop 13, lbottom 27, right 17, rtop 16, rbottom 29, parity any, type planar } }, 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 }, conformers { { x { { 70613, 10, -4 }, { -7366, 10, -4 }, { -3458, 10, -4 }, { -53832, 10, -4 }, { -28418, 10, -4 }, { -3062, 10, -3 }, { -40717, 10, -4 }, { -16839, 10, -4 }, { -17538, 10, -4 }, { -31813, 10, -4 }, { -42496, 10, -4 }, { -28882, 10, -4 }, { -4808, 10, -4 }, { 7561, 10, -4 }, { -32593, 10, -4 }, { 32386, 10, -4 }, { 19898, 10, -4 }, { 32144, 10, -4 }, { 44451, 10, -4 }, { 43963, 10, -4 }, { 56271, 10, -4 }, { 56027, 10, -4 }, { -23935, 10, -4 }, { -40922, 10, -4 }, { -23348, 10, -4 }, { -49233, 10, -4 }, { 832, 10, -3 }, { -40807, 10, -4 }, { 21211, 10, -4 }, { 23099, 10, -4 }, { 44823, 10, -4 }, { 43642, 10, -4 }, { 65599, 10, -4 }, { -12026, 10, -4 }, { -25085, 10, -4 }, { -15605, 10, -4 } }, y { { 17195, 10, -4 }, { 10468, 10, -4 }, { -30143, 10, -4 }, { 5697, 10, -4 }, { -31503, 10, -4 }, { 8626, 10, -4 }, { -12527, 10, -4 }, { -10943, 10, -4 }, { 3638, 10, -4 }, { 22918, 10, -4 }, { 1055, 10, -4 }, { -19469, 10, -4 }, { -16657, 10, -4 }, { -9126, 10, -4 }, { 30287, 10, -4 }, { -6506, 10, -4 }, { -14252, 10, -4 }, { 7365, 10, -4 }, { -13046, 10, -4 }, { 14696, 10, -4 }, { -5716, 10, -4 }, { 8154, 10, -4 }, { 39789, 10, -4 }, { 24868, 10, -4 }, { 26308, 10, -4 }, { -18036, 10, -4 }, { 842, 10, -4 }, { 27887, 10, -4 }, { -24728, 10, -4 }, { 12921, 10, -4 }, { -2385, 10, -3 }, { 25493, 10, -4 }, { -10945, 10, -4 }, { -34586, 10, -4 }, { 44858, 10, -4 }, { 42655, 10, -4 } }, z { { 2451, 10, -4 }, { 3885, 10, -4 }, { -4248, 10, -4 }, { 4753, 10, -4 }, { -3596, 10, -4 }, { 4109, 10, -4 }, { 599, 10, -4 }, { -42, 10, -4 }, { 2798, 10, -4 }, { 6817, 10, -4 }, { 3266, 10, -4 }, { -1232, 10, -4 }, { -1589, 10, -4 }, { -602, 10, -4 }, { -6139, 10, -4 }, { -94, 10, -3 }, { -2048, 10, -4 }, { -2389, 10, -4 }, { 1561, 10, -4 }, { -1339, 10, -4 }, { 261, 10, -3 }, { 1161, 10, -4 }, { -9845, 10, -4 }, { 12583, 10, -4 }, { 12899, 10, -4 }, { -75, 10, -4 }, { 3048, 10, -4 }, { -12846, 10, -4 }, { -466, 10, -3 }, { -4679, 10, -4 }, { 2731, 10, -4 }, { -2564, 10, -4 }, { 4563, 10, -4 }, { -4741, 10, -4 }, { -19363, 10, -4 }, { -3522, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342D8CA00000001" }, { 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 { 736381, 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 { 40596, 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 { "10087517 78 18336824286164278484", "10411042 1 17836364127084204871", "10595046 47 18410009983675126754", "10670039 82 18263381273384679540", "11595378 159 17895180091633496320", "12107183 9 17974840680319372290", "12236239 1 18187363251016107226", "12390115 104 18129114324695489401", "12596602 18 17022906791233438768", "14251764 75 17910964534876482105", "14508225 48 18125987502994987423", "15042514 8 18338523057547079011", "15196674 1 18412827993295842290", "17844677 252 18411426090158601410", "20645477 56 18272654549546386034", "20715895 44 17977942389177542512", "21065198 48 18336260219888716338", "21236236 1 18271525390091908919", "21315764 268 18410289199219614172", "23227448 37 18412544297214482405", "23402539 116 18271520991723612270", "23559900 14 18201432640370138168", "245318 6 16955362847600775364", "350125 39 18412827997063639873", "3545911 37 18343305860128654594", "4073 2 18187651366650756202", "4214541 1 18411983546542740240", "5104073 3 18409166615333421570", "6327066 14 18263356989302367173", "7808743 9 18411134736403513512", "9981440 41 18335144159240486867" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44176, 10, -2 }, { 1394, 10, -2 }, { 368, 10, -2 }, { 73, 10, -2 }, { 1841, 10, -2 }, { 173, 10, -2 }, { -2, 10, -2 }, { 597, 10, -2 }, { 162, 10, -2 }, { -414, 10, -2 }, { -101, 10, -2 }, { -23, 10, -2 }, { 25, 10, -2 }, { 24, 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 { 934582, 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 { 2465, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 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 { "34", "1 -0.18", "10 0.44", "11 0.69", "12 0.62", "13 0.08", "14 -0.15", "15 -0.29", "16 0.03", "17 -0.18", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.18", "23 -0.3", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "35 0.15", "36 0.15", "4 -0.57", "5 -0.57", "6 -0.42", "7 -0.49", "8 0.03", "9 0.62" } }, { 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 { 44, 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 2 acceptor", "1 23 hydrophobe", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "6 16 18 19 20 21 22 rings", "6 6 7 8 9 11 12 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 1, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 11 } } }