PC-Compounds ::= { { id { id cid 73603995 }, 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, 61, 62, 63, 64, 65, 66, 67, 68 }, element { o, o, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 31, 33, 33, 33, 34, 34, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 10, 43, 15, 20, 22, 61, 32, 33, 23, 34, 68, 32, 13, 15, 39, 11, 12, 13, 15, 17, 38, 14, 18, 16, 19, 20, 20, 40, 27, 41, 21, 42, 22, 23, 22, 28, 24, 25, 44, 45, 26, 46, 47, 29, 30, 48, 31, 32, 49, 50, 51, 36, 52, 53, 35, 54, 55, 56, 57, 34, 37, 58, 35, 59, 60, 62, 63, 64, 65, 66, 67 }, order { single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 12, bottom 11, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 17, bottom 15, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 25, top 30, bottom 29, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 5, top 37, bottom 34, below 58, parity counterclockwise, type tetrahedral }, tetrahedral { center 34, above 7, top 35, bottom 33, below 59, parity counterclockwise, type tetrahedral }, planar { left 17, ltop 11, lbottom 41, right 27, rtop 31, rbottom 32, parity same, type planar }, planar { left 30, ltop 26, lbottom 54, right 35, rtop 60, rbottom 34, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { -20187, 10, -4 }, { -45361, 10, -4 }, { 20067, 10, -4 }, { 35287, 10, -4 }, { -2533, 10, -3 }, { 45239, 10, -4 }, { -12512, 10, -4 }, { -15075, 10, -4 }, { -26287, 10, -4 }, { -14682, 10, -4 }, { -24772, 10, -4 }, { -1237, 10, -4 }, { -14068, 10, -4 }, { 1053, 10, -3 }, { -34034, 10, -4 }, { -3134, 10, -4 }, { -325, 10, -2 }, { -28, 10, -3 }, { 2265, 10, -3 }, { 9988, 10, -4 }, { 12001, 10, -4 }, { 23465, 10, -4 }, { 34665, 10, -4 }, { 33397, 10, -4 }, { 39065, 10, -4 }, { 29866, 10, -4 }, { -31892, 10, -4 }, { 12527, 10, -4 }, { 37586, 10, -4 }, { 17465, 10, -4 }, { -39693, 10, -4 }, { -2289, 10, -3 }, { -18028, 10, -4 }, { -7238, 10, -4 }, { 4905, 10, -4 }, { 28984, 10, -4 }, { -28486, 10, -4 }, { -19334, 10, -4 }, { -28849, 10, -4 }, { -3275, 10, -4 }, { -39158, 10, -4 }, { -9243, 10, -4 }, { -12966, 10, -4 }, { 23055, 10, -4 }, { 39084, 10, -4 }, { 41158, 10, -4 }, { 48722, 10, -4 }, { 26933, 10, -4 }, { 3112, 10, -4 }, { 14477, 10, -4 }, { 20396, 10, -4 }, { 41219, 10, -4 }, { 46422, 10, -4 }, { 19014, 10, -4 }, { -46006, 10, -4 }, { -46232, 10, -4 }, { -32941, 10, -4 }, { -13413, 10, -4 }, { -4204, 10, -4 }, { 3288, 10, -4 }, { 42664, 10, -4 }, { 24663, 10, -4 }, { 35086, 10, -4 }, { 20861, 10, -4 }, { -3373, 10, -3 }, { -36098, 10, -4 }, { -23924, 10, -4 }, { -5499, 10, -4 } }, y { { 30623, 10, -4 }, { 11364, 10, -4 }, { 3283, 10, -3 }, { 2822, 10, -4 }, { -20993, 10, -4 }, { 17536, 10, -4 }, { -13639, 10, -4 }, { -25549, 10, -4 }, { 24465, 10, -4 }, { 2063, 10, -3 }, { 9122, 10, -4 }, { 16657, 10, -4 }, { 26096, 10, -4 }, { 19091, 10, -4 }, { 14997, 10, -4 }, { 30066, 10, -4 }, { 3763, 10, -4 }, { 10527, 10, -4 }, { 13767, 10, -4 }, { 27745, 10, -4 }, { 6327, 10, -4 }, { 7746, 10, -4 }, { 12568, 10, -4 }, { 429, 10, -3 }, { -9828, 10, -4 }, { -19579, 10, -4 }, { -8691, 10, -4 }, { -78, 10, -4 }, { -32386, 10, -4 }, { -23314, 10, -4 }, { -12758, 10, -4 }, { -19221, 10, -4 }, { -31206, 10, -4 }, { -24824, 10, -4 }, { -20222, 10, -4 }, { -42029, 10, -4 }, { -38717, 10, -4 }, { 1096, 10, -4 }, { 28626, 10, -4 }, { 3368, 10, -3 }, { 10901, 10, -4 }, { 9128, 10, -4 }, { 35989, 10, -4 }, { 396, 10, -3 }, { 9592, 10, -4 }, { -13976, 10, -4 }, { -9136, 10, -4 }, { -14969, 10, -4 }, { 1143, 10, -4 }, { -10805, 10, -4 }, { 4452, 10, -4 }, { -37322, 10, -4 }, { -29844, 10, -4 }, { -29146, 10, -4 }, { -21411, 10, -4 }, { -4734, 10, -4 }, { -1544, 10, -3 }, { -38368, 10, -4 }, { -32255, 10, -4 }, { -14274, 10, -4 }, { 5363, 10, -4 }, { -37228, 10, -4 }, { -50441, 10, -4 }, { -46248, 10, -4 }, { -3196, 10, -3 }, { -43052, 10, -4 }, { -4678, 10, -3 }, { -10183, 10, -4 } }, z { { 10899, 10, -4 }, { -13613, 10, -4 }, { -16502, 10, -4 }, { 22444, 10, -4 }, { -2119, 10, -4 }, { 347, 10, -4 }, { -255, 10, -2 }, { 18064, 10, -4 }, { -17615, 10, -4 }, { 2277, 10, -4 }, { -181, 10, -4 }, { 7748, 10, -4 }, { -11717, 10, -4 }, { 445, 10, -4 }, { -10899, 10, -4 }, { -18188, 10, -4 }, { 11478, 10, -4 }, { 20369, 10, -4 }, { 5116, 10, -4 }, { -11732, 10, -4 }, { 25421, 10, -4 }, { 17717, 10, -4 }, { -338, 10, -3 }, { -1609, 10, -3 }, { -14323, 10, -4 }, { -663, 10, -3 }, { 16589, 10, -4 }, { 38898, 10, -4 }, { -324, 10, -3 }, { -14425, 10, -4 }, { 28732, 10, -4 }, { 11115, 10, -4 }, { -9367, 10, -4 }, { -18421, 10, -4 }, { -10782, 10, -4 }, { 4654, 10, -4 }, { -17592, 10, -4 }, { -5237, 10, -4 }, { -26495, 10, -4 }, { -28401, 10, -4 }, { 16314, 10, -4 }, { 26355, 10, -4 }, { 14589, 10, -4 }, { -19627, 10, -4 }, { -23829, 10, -4 }, { -24272, 10, -4 }, { -9151, 10, -4 }, { 2838, 10, -4 }, { 44361, 10, -4 }, { 379, 10, -2 }, { 45022, 10, -4 }, { -12341, 10, -4 }, { 2743, 10, -4 }, { -23482, 10, -4 }, { 26459, 10, -4 }, { 32308, 10, -4 }, { 36925, 10, -4 }, { -2453, 10, -4 }, { -25904, 10, -4 }, { -1845, 10, -4 }, { 1668, 10, -3 }, { 13498, 10, -4 }, { 8115, 10, -4 }, { -1343, 10, -4 }, { -24438, 10, -4 }, { -11013, 10, -4 }, { -23413, 10, -4 }, { -31288, 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 "04631B9B00000001" }, { 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 { 1068808, 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 { 71181, 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 { "10675989 125 16835151115453650847", "11578080 2 17629473365811702337", "12156800 1 17620699129745629262", "12422481 6 18047791210863718033", "13642711 20 16882169453238882476", "14004853 49 17977964693048374692", "14725015 67 17830449484316626183", "15484559 13 17463104878945149589", "17921350 177 18040705961591031821", "19315092 285 16484116346774620013", "20691752 17 17827914032062648769", "20764821 26 18340477911304951839", "27425 322 17097241387753042021", "3380486 77 17472939237097533394", "3493558 16 15600583621994546019", "35225 105 17824804673182090719", "392239 28 16555066586917880714", "469060 322 18194115450363480238", "57527358 35 14928784495454917967", "57527452 28 16901810012160962242" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70951, 10, -2 }, { 701, 10, -2 }, { 505, 10, -2 }, { 302, 10, -2 }, { 102, 10, -2 }, { 288, 10, -2 }, { -213, 10, -2 }, { 171, 10, -2 }, { 0, 10, 0 }, { 21, 10, -2 }, { 243, 10, -2 }, { -62, 10, -2 }, { 3, 10, -2 }, { 71, 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 { 1532797, 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 { 389, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 8, 3, 6, 4, 5, 7, 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 { "42", "1 -0.68", "10 0.56", "11 0.2", "12 -0.14", "13 -0.03", "14 0.09", "15 0.57", "16 -0.14", "17 -0.29", "18 -0.15", "19 0.09", "2 -0.57", "20 0.47", "21 -0.14", "22 0.08", "23 0.42", "24 0.06", "26 0.14", "27 -0.12", "28 0.14", "3 -0.57", "30 -0.29", "31 0.14", "32 0.71", "33 0.28", "34 0.42", "35 -0.29", "39 0.37", "4 -0.53", "40 0.15", "41 0.15", "42 0.15", "43 0.4", "5 -0.43", "54 0.15", "6 -0.57", "60 0.15", "61 0.45", "68 0.4", "7 -0.68", "8 -0.57", "9 -0.54" } }, { 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 { 24, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 36 hydrophobe", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 9 donor", "5 9 10 11 13 15 rings", "6 10 12 13 14 16 20 rings", "6 12 14 18 19 21 22 rings" } } }, count { heavy-atom 37, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 582 } } }