PC-Compounds ::= { { id { id cid 71313226 }, 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, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { o, o, o, o, o, o, o, o, n, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 30, 31, 32, 32, 33, 33, 35, 36, 36, 36, 37, 37, 38, 39, 39, 39 }, aid2 { 12, 26, 15, 55, 23, 34, 27, 36, 25, 30, 34, 35, 24, 66, 67, 29, 35, 68, 34, 77, 78, 13, 15, 40, 14, 41, 42, 17, 18, 43, 16, 44, 19, 20, 45, 21, 46, 47, 48, 49, 50, 22, 51, 52, 53, 54, 24, 25, 23, 28, 27, 56, 30, 29, 58, 59, 60, 32, 57, 61, 62, 63, 31, 31, 64, 33, 65, 38, 69, 37, 70, 71, 72, 38, 39, 73, 74, 75, 76 }, order { single, single, single, single, single, single, single, single, double, double, double, 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, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 15, bottom 13, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 17, bottom 18, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 12, bottom 16, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 15, top 20, bottom 19, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 22, bottom 27, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 4, top 23, bottom 32, below 57, parity clockwise, type tetrahedral }, planar { left 19, ltop 16, lbottom 51, right 22, rtop 28, rbottom 23, parity opposite, type planar }, planar { left 32, ltop 27, lbottom 65, right 33, rtop 38, rbottom 69, parity same, type planar }, planar { left 37, ltop 35, lbottom 39, right 38, rtop 73, rbottom 33, 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, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { -5032, 10, -4 }, { -9296, 10, -4 }, { 4455, 10, -3 }, { 26012, 10, -4 }, { -12133, 10, -4 }, { -55741, 10, -4 }, { 30505, 10, -4 }, { -11791, 10, -4 }, { -5828, 10, -3 }, { -8725, 10, -4 }, { 53359, 10, -4 }, { -11195, 10, -4 }, { -26391, 10, -4 }, { -36109, 10, -4 }, { -4667, 10, -4 }, { 10885, 10, -4 }, { -33978, 10, -4 }, { -36965, 10, -4 }, { 17191, 10, -4 }, { 16072, 10, -4 }, { -34591, 10, -4 }, { 28539, 10, -4 }, { 33222, 10, -4 }, { -45895, 10, -4 }, { -2194, 10, -3 }, { -5785, 10, -4 }, { 36793, 10, -4 }, { 3731, 10, -3 }, { -21332, 10, -4 }, { -45543, 10, -4 }, { -3251, 10, -3 }, { 40518, 10, -4 }, { 3265, 10, -3 }, { 41754, 10, -4 }, { -4677, 10, -4 }, { 3052, 10, -3 }, { 10195, 10, -4 }, { 18187, 10, -4 }, { 14316, 10, -4 }, { -8985, 10, -4 }, { -29588, 10, -4 }, { -2838, 10, -3 }, { -46052, 10, -4 }, { -8025, 10, -4 }, { 13937, 10, -4 }, { -41631, 10, -4 }, { -24529, 10, -4 }, { -28271, 10, -4 }, { -4577, 10, -3 }, { -37983, 10, -4 }, { 11788, 10, -4 }, { 13063, 10, -4 }, { 12212, 10, -4 }, { 27012, 10, -4 }, { -6828, 10, -4 }, { 2503, 10, -3 }, { 45711, 10, -4 }, { 446, 10, -4 }, { -15958, 10, -4 }, { -1864, 10, -4 }, { 36085, 10, -4 }, { 35202, 10, -4 }, { 47838, 10, -4 }, { -32767, 10, -4 }, { 51259, 10, -4 }, { -59735, 10, -4 }, { -66189, 10, -4 }, { -1569, 10, -4 }, { 37701, 10, -4 }, { 37486, 10, -4 }, { 35201, 10, -4 }, { 21828, 10, -4 }, { 13484, 10, -4 }, { 8763, 10, -4 }, { 24931, 10, -4 }, { 12186, 10, -4 }, { 53205, 10, -4 }, { 62445, 10, -4 } }, y { { -23199, 10, -4 }, { -47582, 10, -4 }, { -4247, 10, -4 }, { 6461, 10, -4 }, { 1985, 10, -4 }, { 25622, 10, -4 }, { -5952, 10, -4 }, { 47516, 10, -4 }, { -584, 10, -4 }, { 26274, 10, -4 }, { -6866, 10, -4 }, { -2364, 10, -3 }, { -2465, 10, -3 }, { -2576, 10, -3 }, { -3505, 10, -3 }, { -35336, 10, -4 }, { -15648, 10, -4 }, { -39971, 10, -4 }, { -21931, 10, -4 }, { -45778, 10, -4 }, { -984, 10, -4 }, { -16899, 10, -4 }, { -293, 10, -3 }, { 5162, 10, -4 }, { 6807, 10, -4 }, { -10189, 10, -4 }, { 6195, 10, -4 }, { -24471, 10, -4 }, { 20642, 10, -4 }, { 19531, 10, -4 }, { 26432, 10, -4 }, { 20168, 10, -4 }, { 30583, 10, -4 }, { -5704, 10, -4 }, { 38594, 10, -4 }, { 974, 10, -3 }, { 40752, 10, -4 }, { 30722, 10, -4 }, { 54184, 10, -4 }, { -14324, 10, -4 }, { -15769, 10, -4 }, { -32923, 10, -4 }, { -23922, 10, -4 }, { -34424, 10, -4 }, { -38679, 10, -4 }, { -17362, 10, -4 }, { -17979, 10, -4 }, { -42568, 10, -4 }, { -40917, 10, -4 }, { -4738, 10, -3 }, { -1588, 10, -3 }, { -43326, 10, -4 }, { -55752, 10, -4 }, { -46374, 10, -4 }, { -47998, 10, -4 }, { 2114, 10, -4 }, { 2013, 10, -4 }, { -10036, 10, -4 }, { -7643, 10, -4 }, { -2627, 10, -4 }, { -20591, 10, -4 }, { -35191, 10, -4 }, { -23471, 10, -4 }, { 36511, 10, -4 }, { 21824, 10, -4 }, { -10134, 10, -4 }, { 4957, 10, -4 }, { 20295, 10, -4 }, { 39709, 10, -4 }, { 2156, 10, -4 }, { 19625, 10, -4 }, { 991, 10, -3 }, { 2166, 10, -3 }, { 56553, 10, -4 }, { 54752, 10, -4 }, { 61951, 10, -4 }, { -8027, 10, -4 }, { -6601, 10, -4 } }, z { { 21724, 10, -4 }, { 5933, 10, -4 }, { -9314, 10, -4 }, { 20574, 10, -4 }, { -15689, 10, -4 }, { 2611, 10, -4 }, { -27474, 10, -4 }, { 483, 10, -3 }, { -3656, 10, -4 }, { -4651, 10, -4 }, { -29837, 10, -4 }, { 8776, 10, -4 }, { 11061, 10, -4 }, { -896, 10, -4 }, { 783, 10, -4 }, { 997, 10, -4 }, { -12392, 10, -4 }, { -6584, 10, -4 }, { -2067, 10, -4 }, { -8996, 10, -4 }, { -8479, 10, -4 }, { 3249, 10, -4 }, { -682, 10, -4 }, { -4486, 10, -4 }, { -10051, 10, -4 }, { 27266, 10, -4 }, { 11264, 10, -4 }, { 12887, 10, -4 }, { -4598, 10, -4 }, { -532, 10, -4 }, { -175, 10, -4 }, { 6767, 10, -4 }, { 3545, 10, -4 }, { -22593, 10, -4 }, { 312, 10, -4 }, { 33635, 10, -4 }, { -654, 10, -4 }, { 3455, 10, -4 }, { -5865, 10, -4 }, { 3505, 10, -4 }, { 16652, 10, -4 }, { 1802, 10, -3 }, { 339, 10, -3 }, { -9621, 10, -4 }, { 1099, 10, -3 }, { -20095, 10, -4 }, { -17427, 10, -4 }, { -12662, 10, -4 }, { -13044, 10, -4 }, { 1411, 10, -4 }, { -9331, 10, -4 }, { -19246, 10, -4 }, { -6644, 10, -4 }, { -878, 10, -3 }, { 15331, 10, -4 }, { -6014, 10, -4 }, { 16153, 10, -4 }, { 36259, 10, -4 }, { 30326, 10, -4 }, { 20389, 10, -4 }, { 23042, 10, -4 }, { 13109, 10, -4 }, { 10036, 10, -4 }, { 3773, 10, -4 }, { 5896, 10, -4 }, { -665, 10, -3 }, { -612, 10, -4 }, { -8735, 10, -4 }, { 505, 10, -4 }, { 37342, 10, -4 }, { 33894, 10, -4 }, { 4027, 10, -3 }, { 7152, 10, -4 }, { -15007, 10, -4 }, { -8385, 10, -4 }, { 1552, 10, -4 }, { -39913, 10, -4 }, { -25333, 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 "0440274A00000001" }, { 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 { 108212, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 65979, 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 18194101122827282880", "10864689 126 18337956671286836253", "11513181 2 18054229009793432397", "12788726 201 18264784155162598500", "13122387 1 18336816567722893296", "1361 2 18410848889282107161", "15320467 1 18410849928384572281", "15975801 100 17385997348243840308", "19319366 153 17458340819436024176", "19930381 70 18337946775782445209", "20764821 26 18408603686342808376", "24941158 1 16773239629785021048", "325973 47 18194398016330494633", "463206 1 18335983064868227657", "5081480 168 17699325271358242260", "5171179 24 18126020483294226004", "5776283 40 18339936948133014172", "6823239 73 18342461456515389684" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 7407, 10, -1 }, { 986, 10, -2 }, { 74, 10, -1 }, { 216, 10, -2 }, { 356, 10, -2 }, { 25, 10, -1 }, { -37, 10, -2 }, { 103, 10, -2 }, { 248, 10, -2 }, { 7, 10, -1 }, { 1, 10, -1 }, { -305, 10, -2 }, { -92, 10, -2 }, { 105, 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 { 1520701, 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 { 4218, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, 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 { "46", "1 -0.56", "10 -0.54", "11 -0.8", "12 0.28", "15 0.28", "16 0.14", "17 0.14", "19 -0.29", "2 -0.68", "21 -0.12", "22 -0.28", "23 0.42", "24 0.11", "25 0.54", "26 0.28", "27 0.42", "28 0.14", "29 0.12", "3 -0.43", "30 0.54", "31 -0.14", "32 -0.29", "33 -0.15", "34 0.78", "35 0.62", "36 0.28", "37 -0.12", "38 -0.15", "39 0.14", "4 -0.56", "5 -0.57", "51 0.15", "55 0.4", "6 -0.57", "64 0.15", "65 0.15", "66 0.4", "67 0.4", "68 0.37", "69 0.15", "7 -0.57", "73 0.15", "77 0.37", "78 0.37", "8 -0.57", "9 -0.9" } }, { 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 { 58, 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 { "13", "1 1 acceptor", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "1 9 donor", "6 21 24 25 29 30 31 rings" } } }, count { heavy-atom 39, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 964 } } }