PC-Compounds ::= { { id { id cid 5359476 }, 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 }, element { s, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 2, 3, 7, 11, 23, 28, 42, 28, 17, 33, 9, 14, 34, 18, 17, 26, 12, 13, 15, 29, 16, 30, 15, 16, 31, 32, 19, 20, 22, 25, 35, 21, 36, 23, 28, 24, 37, 24, 38, 27, 39, 27, 40, 41 }, order { double, double, single, single, double, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 9, ltop -1, lbottom 8, right 18, rtop 22, rbottom 20, parity opposite, 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, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 46152, 10, -4 }, { 49286, 10, -4 }, { 52372, 10, -4 }, { -68598, 10, -4 }, { -62287, 10, -4 }, { -40252, 10, -4 }, { 49463, 10, -4 }, { -12901, 10, -4 }, { -21008, 10, -4 }, { 49695, 10, -4 }, { 28814, 10, -4 }, { 23261, 10, -4 }, { 20512, 10, -4 }, { 1041, 10, -4 }, { 9409, 10, -4 }, { 666, 10, -3 }, { 44292, 10, -4 }, { -32471, 10, -4 }, { 34424, 10, -4 }, { -35541, 10, -4 }, { -47298, 10, -4 }, { -42961, 10, -4 }, { -57769, 10, -4 }, { -54689, 10, -4 }, { 29727, 10, -4 }, { 44878, 10, -4 }, { 35002, 10, -4 }, { -49212, 10, -4 }, { 29525, 10, -4 }, { 24612, 10, -4 }, { 5214, 10, -4 }, { 505, 10, -4 }, { 48821, 10, -4 }, { -16231, 10, -4 }, { 30379, 10, -4 }, { -2824, 10, -3 }, { -40816, 10, -4 }, { -62318, 10, -4 }, { 21962, 10, -4 }, { 49312, 10, -4 }, { 31486, 10, -4 }, { -63999, 10, -4 } }, y { { -14865, 10, -4 }, { -27957, 10, -4 }, { -1094, 10, -3 }, { 4602, 10, -4 }, { 21094, 10, -4 }, { 27182, 10, -4 }, { -2973, 10, -4 }, { -114, 10, -2 }, { -19015, 10, -4 }, { 17186, 10, -4 }, { -1385, 10, -3 }, { -5103, 10, -4 }, { -21784, 10, -4 }, { -12222, 10, -4 }, { -4292, 10, -4 }, { -20972, 10, -4 }, { 10297, 10, -4 }, { -13469, 10, -4 }, { 15088, 10, -4 }, { -2, 10, -3 }, { 5921, 10, -4 }, { -20025, 10, -4 }, { -706, 10, -4 }, { -14098, 10, -4 }, { 27971, 10, -4 }, { 29669, 10, -4 }, { 35466, 10, -4 }, { 19213, 10, -4 }, { 1177, 10, -4 }, { -28608, 10, -4 }, { 2579, 10, -4 }, { -27287, 10, -4 }, { -6309, 10, -4 }, { -7404, 10, -4 }, { 9131, 10, -4 }, { 5452, 10, -4 }, { -29858, 10, -4 }, { -18987, 10, -4 }, { 32156, 10, -4 }, { 35092, 10, -4 }, { 45526, 10, -4 }, { 29898, 10, -4 } }, z { { 2065, 10, -4 }, { -3537, 10, -4 }, { 14652, 10, -4 }, { -9008, 10, -4 }, { 998, 10, -3 }, { 9311, 10, -4 }, { -9955, 10, -4 }, { 8118, 10, -4 }, { 557, 10, -4 }, { 229, 10, -3 }, { 3843, 10, -4 }, { 13184, 10, -4 }, { -4077, 10, -4 }, { 6697, 10, -4 }, { 14607, 10, -4 }, { -2653, 10, -4 }, { -7953, 10, -4 }, { -1803, 10, -4 }, { -16335, 10, -4 }, { 3662, 10, -4 }, { 1353, 10, -4 }, { -9903, 10, -4 }, { -6778, 10, -4 }, { -12203, 10, -4 }, { -14029, 10, -4 }, { 4226, 10, -4 }, { -3572, 10, -4 }, { 7257, 10, -4 }, { 19455, 10, -4 }, { -11468, 10, -4 }, { 21915, 10, -4 }, { -9007, 10, -4 }, { -19666, 10, -4 }, { 16828, 10, -4 }, { -24444, 10, -4 }, { 9495, 10, -4 }, { -13943, 10, -4 }, { -18158, 10, -4 }, { -20361, 10, -4 }, { 12511, 10, -4 }, { -1584, 10, -4 }, { 13956, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0051C77400000001" }, { 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 { 840593, 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 { 66061, 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 { "10439779 11 18267576000165014888", "10595046 47 18341609364942124647", "11070050 100 16081088177701453752", "11101153 10 18339078302565859605", "13878862 14 18041541612103308686", "14528608 73 18411699928008259262", "14848178 96 17968661647855616628", "15001296 14 18335138734580766209", "15064981 194 18262816175968598199", "15183329 4 18341896289894236397", "15289351 153 18341607188206335912", "17844677 252 18409175432300159243", "20567600 9 18408890654656686492", "20715895 44 18411136970108182698", "21033648 144 18040990795348290599", "21033648 29 16805605923058426274", "21298829 104 18410576227889835904", "22122407 14 18408330981731481891", "23559900 14 17845647024294129291", "245318 6 17751935849768556812", "249057 3 18408605847149942046", "25269216 80 15769502031882645673", "2838139 119 18408321064831362593", "3004659 81 18129942274274011610", "34797466 226 17774731955864733455", "393628 179 17696186290205677880", "44317340 157 18336270128003520347", "508706 21 17095521769079275237", "5104073 3 18040999574250907355", "513532 50 18201728375308048284" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53081, 10, -2 }, { 169, 10, -1 }, { 373, 10, -2 }, { 132, 10, -2 }, { 1649, 10, -2 }, { 236, 10, -2 }, { 4, 10, -2 }, { 552, 10, -2 }, { 214, 10, -2 }, { -328, 10, -2 }, { 24, 10, -2 }, { -26, 10, -2 }, { 22, 10, -2 }, { -244, 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 { 113887, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2917, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 102, 31, 53, 43, 92, 85, 38, 79, 73, 29, 16, 71, 36, 70, 100, 69, 35, 4, 110, 19, 103, 101, 11, 33, 87, 77, 80, 17, 2, 96, 104, 30, 83, 65, 34, 72, 47, 81, 46, 20, 42, 95, 21, 8, 76, 5, 84, 48, 57, 88, 56, 64, 13, 105, 90, 62, 24, 26, 49, 68, 6, 50, 94, 106, 89, 3, 37, 93, 109, 107, 9, 97, 14, 7, 75, 40, 32, 41, 52, 54, 61, 78, 23, 45, 15, 63, 98, 111, 51, 108, 74, 91, 86, 27, 39, 28, 99, 67, 66, 12, 22, 59, 82, 44, 60, 55, 58, 18, 25, 10 } } } } }, 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 { "42", "1 1.45", "10 -0.62", "11 -0.01", "12 -0.15", "13 -0.15", "14 0.1", "15 -0.15", "16 -0.15", "17 0.51", "18 0.42", "19 -0.15", "2 -0.65", "20 -0.14", "21 0.03", "22 -0.14", "23 0.54", "24 -0.14", "25 -0.15", "26 0.16", "27 -0.15", "28 0.71", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.42", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.5", "5 -0.65", "6 -0.57", "7 -0.76", "8 -0.46", "9 -0.49" } }, { 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 { 6, 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 { "13", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "3 5 6 28 anion", "6 10 17 19 25 26 27 rings", "6 11 12 13 14 15 16 rings", "6 18 20 21 22 23 24 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }