PC-Compounds ::= { { id { id cid 54703800 }, 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, 58, 59, 60 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 16, 54, 15, 26, 30, 9, 10, 11, 15, 19, 21, 7, 8, 12, 31, 9, 32, 33, 10, 34, 35, 36, 37, 38, 39, 13, 14, 40, 41, 42, 43, 15, 16, 17, 18, 20, 22, 44, 23, 45, 20, 25, 46, 26, 47, 48, 24, 49, 24, 50, 27, 51, 52, 53, 28, 55, 56, 57, 29, 58, 30, 59, 60 }, order { single, single, double, 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, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 4, top 13, bottom 14, below 40, parity any, 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, 58, 59, 60 }, conformers { { x { { 1081, 10, -3 }, { -10681, 10, -4 }, { -56935, 10, -4 }, { 25518, 10, -4 }, { -22625, 10, -4 }, { 52019, 10, -4 }, { 39523, 10, -4 }, { 50096, 10, -4 }, { 26864, 10, -4 }, { 37085, 10, -4 }, { 13118, 10, -4 }, { 64485, 10, -4 }, { 1108, 10, -4 }, { 13352, 10, -4 }, { -11175, 10, -4 }, { 47, 10, -3 }, { 14261, 10, -4 }, { 12687, 10, -4 }, { -22712, 10, -4 }, { -11624, 10, -4 }, { -34776, 10, -4 }, { 14506, 10, -4 }, { 12931, 10, -4 }, { 13839, 10, -4 }, { -35269, 10, -4 }, { -44844, 10, -4 }, { 14107, 10, -4 }, { -44515, 10, -4 }, { -57218, 10, -4 }, { -64406, 10, -4 }, { 53354, 10, -4 }, { 38618, 10, -4 }, { 40432, 10, -4 }, { 58565, 10, -4 }, { 49975, 10, -4 }, { 18371, 10, -4 }, { 27177, 10, -4 }, { 37841, 10, -4 }, { 36867, 10, -4 }, { 12678, 10, -4 }, { 63733, 10, -4 }, { 73412, 10, -4 }, { 65946, 10, -4 }, { 14943, 10, -4 }, { 11979, 10, -4 }, { -11671, 10, -4 }, { -38979, 10, -4 }, { -32297, 10, -4 }, { 15234, 10, -4 }, { 12391, 10, -4 }, { -43088, 10, -4 }, { -33493, 10, -4 }, { -38976, 10, -4 }, { 7919, 10, -4 }, { 3913, 10, -4 }, { 19863, 10, -4 }, { 18835, 10, -4 }, { -36174, 10, -4 }, { -607, 10, -2 }, { -74417, 10, -4 } }, y { { -14206, 10, -4 }, { -1562, 10, -4 }, { -8412, 10, -4 }, { -7018, 10, -4 }, { -13436, 10, -4 }, { -18699, 10, -4 }, { -2728, 10, -3 }, { -4954, 10, -4 }, { -19962, 10, -4 }, { 1625, 10, -4 }, { -38, 10, -3 }, { -25634, 10, -4 }, { -7225, 10, -4 }, { 14371, 10, -4 }, { -7094, 10, -4 }, { -13268, 10, -4 }, { 18322, 10, -4 }, { 2398, 10, -3 }, { -19588, 10, -4 }, { -19568, 10, -4 }, { -13531, 10, -4 }, { 31883, 10, -4 }, { 37539, 10, -4 }, { 41492, 10, -4 }, { -26213, 10, -4 }, { -3485, 10, -4 }, { 55993, 10, -4 }, { 10185, 10, -4 }, { 13896, 10, -4 }, { 2228, 10, -4 }, { -17275, 10, -4 }, { -29897, 10, -4 }, { -36709, 10, -4 }, { 1553, 10, -4 }, { -5954, 10, -4 }, { -26537, 10, -4 }, { -18641, 10, -4 }, { 3953, 10, -4 }, { 11103, 10, -4 }, { -1031, 10, -4 }, { -27333, 10, -4 }, { -1957, 10, -3 }, { -35338, 10, -4 }, { 11117, 10, -4 }, { 21072, 10, -4 }, { -2433, 10, -3 }, { -23634, 10, -4 }, { -11033, 10, -4 }, { 34839, 10, -4 }, { 44931, 10, -4 }, { -18873, 10, -4 }, { -31534, 10, -4 }, { -33722, 10, -4 }, { -19035, 10, -4 }, { 59683, 10, -4 }, { 57759, 10, -4 }, { 61872, 10, -4 }, { 16683, 10, -4 }, { 23829, 10, -4 }, { -73, 10, -4 } }, z { { 21129, 10, -4 }, { -19557, 10, -4 }, { -2975, 10, -4 }, { -1642, 10, -4 }, { -3414, 10, -4 }, { -62, 10, -2 }, { -3952, 10, -4 }, { 296, 10, -4 }, { -8458, 10, -4 }, { -4345, 10, -4 }, { -5662, 10, -4 }, { -777, 10, -4 }, { 141, 10, -4 }, { -2114, 10, -4 }, { -8557, 10, -4 }, { 12102, 10, -4 }, { 11232, 10, -4 }, { -12205, 10, -4 }, { 9141, 10, -4 }, { 16717, 10, -4 }, { -11558, 10, -4 }, { 14488, 10, -4 }, { -8947, 10, -4 }, { 4399, 10, -4 }, { 14099, 10, -4 }, { -6748, 10, -4 }, { 7876, 10, -4 }, { -5249, 10, -4 }, { -233, 10, -4 }, { 975, 10, -4 }, { -17007, 10, -4 }, { 6674, 10, -4 }, { -9478, 10, -4 }, { -2203, 10, -4 }, { 11232, 10, -4 }, { -6289, 10, -4 }, { -19359, 10, -4 }, { -15056, 10, -4 }, { 1092, 10, -4 }, { -16628, 10, -4 }, { 10017, 10, -4 }, { -2635, 10, -4 }, { -5636, 10, -4 }, { 19309, 10, -4 }, { -22651, 10, -4 }, { 26475, 10, -4 }, { -11935, 10, -4 }, { -21944, 10, -4 }, { 24921, 10, -4 }, { -16895, 10, -4 }, { 1618, 10, -3 }, { 23525, 10, -4 }, { 7064, 10, -4 }, { 29048, 10, -4 }, { 938, 10, -3 }, { 17026, 10, -4 }, { -65, 10, -4 }, { -7483, 10, -4 }, { 22, 10, -2 }, { 4312, 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 "0342B6B800000001" }, { 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 { 686812, 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 { 40597, 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 { "10930396 42 18267558288389630970", "10940486 97 17917137390232240830", "11578080 2 17533520055597076988", "11720765 8 18341611533795413040", "12107698 1 18272367564891402413", "12166972 35 18201999937067514889", "12293681 4 18337680706647703443", "12516196 113 18412825751054291342", "12549972 3 17969232311533300971", "12633257 1 17606372579473060433", "12788726 201 18120649128970464442", "13004483 165 18269829823061049702", "13134695 92 18341611551180276548", "13257819 37 10087350197229934840", "13583140 156 18197788893316817127", "13590594 115 18340492162280928465", "14028597 1 17824254904884130682", "14068700 675 17917988360734242161", "14849402 71 18339085994357057573", "14955137 171 18412825767785306492", "15131766 46 16269639094055089026", "15295992 7 18335146440194485963", "15775530 1 17827650458451612442", "16087824 20 18124880049846710077", "17349148 13 13686295794608449451", "17980427 23 17560534918736308209", "18335252 114 18340477852209241757", "18393751 57 16970546102093817265", "18681886 176 18342448223837201603", "20238998 120 18343017753691277744", "20832881 197 18335140877747880298", "21133410 127 17898277549725116133", "21285901 2 17915464883033488662", "22224240 67 8646474211526238391", "23559900 14 18337668719626140867", "244849 19 18117568533085026290", "249057 25 17775292694817150515", "249057 3 18343581824778746295", "283562 15 18192152582275754442", "340366 18 18060134358161364895", "345986 75 17971458616574351050", "4258327 124 10878548830461496698", "437815 12 18411703145112908910", "508180 173 18335140843725960625", "57527295 17 18196379331867201004", "6086070 43 18334285475345810579", "6443956 14 18412825811320658620", "7399639 24 17472147648612373539", "9981440 41 17619901103421484681" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58982, 10, -2 }, { 1195, 10, -2 }, { 52, 10, -1 }, { 145, 10, -2 }, { 768, 10, -2 }, { 881, 10, -2 }, { -34, 10, -2 }, { -78, 10, -1 }, { 199, 10, -2 }, { -497, 10, -2 }, { -146, 10, -2 }, { 28, 10, -2 }, { -17, 10, -2 }, { 122, 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 { 1270142, 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 { 3255, 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 "2012.02.08" }, value ivec { 1, 88, 29, 98, 66, 50, 55, 96, 69, 89, 81, 64, 23, 78, 75, 27, 94, 47, 93, 103, 91, 31, 54, 33, 62, 56, 58, 99, 39, 82, 101, 76, 92, 51, 87, 80, 90, 97, 95, 35, 70, 20, 100, 5, 32, 83, 44, 77, 86, 34, 12, 24, 74, 10, 49, 40, 65, 84, 25, 73, 79, 38, 30, 63, 14, 57, 60, 36, 67, 21, 52, 17, 41, 102, 53, 46, 16, 9, 43, 61, 37, 7, 45, 26, 59, 15, 4, 22, 28, 71, 42, 11, 18, 48, 19, 13, 68, 6, 85, 3, 72, 2, 8 } } } } }, 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 { "35", "1 -0.53", "10 0.27", "11 0.55", "13 -0.12", "14 -0.14", "15 0.62", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.03", "2 -0.57", "20 -0.15", "21 0.48", "22 -0.15", "23 -0.15", "24 -0.14", "25 0.14", "26 -0.04", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.01", "4 -0.81", "44 0.15", "45 0.15", "46 0.15", "49 0.15", "5 -0.47", "50 0.15", "54 0.45", "58 0.15", "59 0.15", "60 0.15", "9 0.27" } }, { 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 { 62, 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 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "5 3 26 28 29 30 rings", "6 14 17 18 22 23 24 rings", "6 4 6 7 8 9 10 rings", "6 5 13 15 16 19 20 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }