PC-Compounds ::= { { id { id cid 71189282 }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { f, o, o, o, o, n, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29 }, aid2 { 27, 7, 19, 8, 20, 9, 48, 10, 49, 13, 14, 46, 9, 11, 30, 10, 12, 31, 13, 32, 14, 33, 15, 34, 35, 16, 36, 37, 38, 39, 40, 41, 17, 42, 43, 18, 44, 45, 19, 21, 20, 23, 22, 25, 24, 47, 26, 50, 27, 51, 26, 29, 28, 52, 53, 28, 54, 55, 56, 57 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 11, bottom 9, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 3, top 10, bottom 12, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 7, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 8, bottom 14, below 33, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -54793, 10, -4 }, { 21166, 10, -4 }, { -21003, 10, -4 }, { 47445, 10, -4 }, { -15649, 10, -4 }, { 11041, 10, -4 }, { 3378, 10, -3 }, { -11459, 10, -4 }, { 34737, 10, -4 }, { -5308, 10, -4 }, { 45424, 10, -4 }, { -18054, 10, -4 }, { 2378, 10, -3 }, { 709, 10, -4 }, { 44388, 10, -4 }, { -23573, 10, -4 }, { 303, 10, -2 }, { -30976, 10, -4 }, { 19621, 10, -4 }, { -29214, 10, -4 }, { 27677, 10, -4 }, { 6582, 10, -4 }, { -39589, 10, -4 }, { 1463, 10, -3 }, { -36276, 10, -4 }, { 4098, 10, -4 }, { -46535, 10, -4 }, { -44908, 10, -4 }, { 11963, 10, -4 }, { 33945, 10, -4 }, { -3637, 10, -4 }, { 34437, 10, -4 }, { 2216, 10, -4 }, { 55154, 10, -4 }, { 44939, 10, -4 }, { -26402, 10, -4 }, { -10955, 10, -4 }, { 26943, 10, -4 }, { 22924, 10, -4 }, { 4399, 10, -4 }, { -7236, 10, -4 }, { 47292, 10, -4 }, { 5128, 10, -3 }, { -30191, 10, -4 }, { -15347, 10, -4 }, { 12199, 10, -4 }, { 35896, 10, -4 }, { 48366, 10, -4 }, { -11643, 10, -4 }, { -1689, 10, -4 }, { -40974, 10, -4 }, { -35045, 10, -4 }, { -6099, 10, -4 }, { -50348, 10, -4 }, { 12927, 10, -4 }, { 18984, 10, -4 }, { 1884, 10, -4 } }, y { { 24866, 10, -4 }, { -1152, 10, -4 }, { -18149, 10, -4 }, { -26083, 10, -4 }, { -40778, 10, -4 }, { -2759, 10, -3 }, { -6807, 10, -4 }, { -17841, 10, -4 }, { -20576, 10, -4 }, { -3175, 10, -3 }, { 2066, 10, -4 }, { -13884, 10, -4 }, { -30177, 10, -4 }, { -3659, 10, -3 }, { 155, 10, -2 }, { 263, 10, -4 }, { 2067, 10, -3 }, { 1909, 10, -4 }, { 12154, 10, -4 }, { -7191, 10, -4 }, { 34127, 10, -4 }, { 17131, 10, -4 }, { 12813, 10, -4 }, { 3905, 10, -3 }, { -5611, 10, -4 }, { 30566, 10, -4 }, { 14441, 10, -4 }, { 5214, 10, -4 }, { 53411, 10, -4 }, { -7913, 10, -4 }, { -10599, 10, -4 }, { -19661, 10, -4 }, { -31891, 10, -4 }, { -2429, 10, -4 }, { 3715, 10, -4 }, { -20635, 10, -4 }, { -14402, 10, -4 }, { -40471, 10, -4 }, { -29508, 10, -4 }, { -46884, 10, -4 }, { -37284, 10, -4 }, { 14385, 10, -4 }, { 22619, 10, -4 }, { 2323, 10, -4 }, { 7508, 10, -4 }, { -2902, 10, -3 }, { 40775, 10, -4 }, { -34537, 10, -4 }, { -49588, 10, -4 }, { 10637, 10, -4 }, { 20074, 10, -4 }, { -12747, 10, -4 }, { 34294, 10, -4 }, { 6467, 10, -4 }, { 59409, 10, -4 }, { 57226, 10, -4 }, { 54802, 10, -4 } }, z { { 8545, 10, -4 }, { 4914, 10, -4 }, { 2911, 10, -4 }, { 4053, 10, -4 }, { -12692, 10, -4 }, { 9376, 10, -4 }, { 1035, 10, -4 }, { -781, 10, -3 }, { 7497, 10, -4 }, { -8783, 10, -4 }, { 54, 10, -2 }, { -21009, 10, -4 }, { 2807, 10, -4 }, { 4432, 10, -4 }, { -1707, 10, -4 }, { -19781, 10, -4 }, { -1145, 10, -4 }, { -6819, 10, -4 }, { 1974, 10, -4 }, { 3687, 10, -4 }, { -403, 10, -3 }, { 2591, 10, -4 }, { -5031, 10, -4 }, { -3536, 10, -4 }, { 15639, 10, -4 }, { -188, 10, -4 }, { 696, 10, -3 }, { 17272, 10, -4 }, { -6563, 10, -4 }, { -9903, 10, -4 }, { -5286, 10, -4 }, { 18431, 10, -4 }, { -16749, 10, -4 }, { 3154, 10, -4 }, { 16247, 10, -4 }, { -233, 10, -2 }, { -29338, 10, -4 }, { 4958, 10, -4 }, { -8104, 10, -4 }, { 3448, 10, -4 }, { 11973, 10, -4 }, { -12224, 10, -4 }, { 2977, 10, -4 }, { -28272, 10, -4 }, { -20073, 10, -4 }, { 19409, 10, -4 }, { -6599, 10, -4 }, { 8769, 10, -4 }, { -13643, 10, -4 }, { 5291, 10, -4 }, { -13001, 10, -4 }, { 23745, 10, -4 }, { 311, 10, -4 }, { 26587, 10, -4 }, { 2541, 10, -4 }, { -14054, 10, -4 }, { -10621, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043E432200000001" }, { 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 { 723872, 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 { 6096, 10, -2 } }, { 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 18196916963579301688", "1100329 8 18338233886057149416", "11059048 146 17831310762862471396", "11135926 11 18335413600377852932", "12422481 6 17623861119413974201", "12539773 59 17774718783247450815", "12553582 1 18410003309184886596", "12633257 1 18263911289291101348", "12788726 201 17703237204364334024", "12925494 130 18337113350781056169", "12978246 48 18339364174882375321", "13122387 1 18193546994525469684", "14117953 113 18125159333835361110", "14178342 30 17981870136932667528", "14765038 42 18342745139158083488", "14790565 3 18047760583563394396", "15064986 96 18129680611859566039", "151778 21 18335710480458027925", "15276724 80 18126557918013727014", "18785283 64 18337687338536034113", "19311894 1 18339918316375369542", "20739085 24 18339371751283890872", "21796203 349 18262821591864440816", "22113638 7 18411974741617216258", "23558518 356 18052253191635322038", "238 59 17615076326461362574", "474 4 18200308793711110427", "50150288 127 16979880844096792641", "5048184 11 18339644571721924593", "5081480 168 17414193211124790782", "6287921 2 17466231142183780700", "6371009 1 17762037136702950808", "7097593 13 18339078314607048092", "9980921 221 16675870388944737596" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56107, 10, -2 }, { 934, 10, -2 }, { 615, 10, -2 }, { 137, 10, -2 }, { 271, 10, -2 }, { 185, 10, -2 }, { 32, 10, -2 }, { 315, 10, -2 }, { -281, 10, -2 }, { -369, 10, -2 }, { 87, 10, -2 }, { 168, 10, -2 }, { -4, 10, -1 }, { -195, 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 { 1204051, 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 { 3111, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 17, 26, 54, 31, 38, 58, 79, 40, 41, 51, 56, 75, 7, 6, 18, 81, 22, 12, 52, 70, 42, 11, 29, 36, 66, 43, 33, 28, 63, 4, 69, 8, 74, 71, 35, 61, 65, 15, 47, 72, 73, 13, 30, 34, 77, 25, 37, 19, 16, 24, 45, 60, 80, 46, 5, 62, 68, 9, 59, 32, 57, 10, 49, 2, 76, 21, 50, 27, 3, 39, 55, 53, 23, 44, 64, 14, 67, 78, 20, 48 } } } } }, 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 { "36", "1 -0.19", "10 0.28", "13 0.27", "14 0.27", "15 0.14", "16 0.14", "17 -0.14", "18 -0.14", "19 0.08", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.19", "28 -0.15", "29 0.14", "3 -0.36", "4 -0.68", "46 0.36", "47 0.15", "48 0.4", "49 0.4", "5 -0.68", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.9", "7 0.28", "8 0.28", "9 0.28" } }, { 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 { 76, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "6 17 19 21 22 24 26 rings", "6 18 20 23 25 27 28 rings", "6 2 7 11 15 17 19 rings", "6 3 8 12 16 18 20 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }