PC-Compounds ::= { { id { id cid 71268055 }, 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 }, element { o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 22, 22, 23, 23, 24, 25 }, aid2 { 11, 15, 12, 42, 13, 43, 22, 45, 23, 46, 14, 17, 19, 11, 20, 24, 21, 24, 19, 25, 20, 25, 12, 26, 13, 27, 15, 28, 16, 23, 29, 22, 30, 18, 31, 32, 18, 33, 34, 35, 36, 21, 21, 37, 38, 39, 40, 41, 44 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, 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 } }, stereo { tetrahedral { center 11, above 1, top 7, bottom 12, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 27, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 15, bottom 12, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 6, top 23, bottom 16, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 13, bottom 22, below 30, 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 }, conformers { { x { { -34822, 10, -4 }, { -38819, 10, -4 }, { -37743, 10, -4 }, { -55667, 10, -4 }, { 51639, 10, -4 }, { 32975, 10, -4 }, { -12233, 10, -4 }, { 3798, 10, -4 }, { 25084, 10, -4 }, { 1326, 10, -4 }, { -26122, 10, -4 }, { -32736, 10, -4 }, { -43378, 10, -4 }, { 4702, 10, -3 }, { -47025, 10, -4 }, { 52942, 10, -4 }, { 30931, 10, -4 }, { 45011, 10, -4 }, { 22559, 10, -4 }, { -434, 10, -4 }, { 9381, 10, -4 }, { -52908, 10, -4 }, { 53926, 10, -4 }, { -9173, 10, -4 }, { 14466, 10, -4 }, { -24843, 10, -4 }, { -25605, 10, -4 }, { -52131, 10, -4 }, { 4782, 10, -3 }, { -538, 10, -2 }, { 63732, 10, -4 }, { 51015, 10, -4 }, { 2536, 10, -3 }, { 2583, 10, -3 }, { 45305, 10, -4 }, { 4895, 10, -3 }, { -45819, 10, -4 }, { -6219, 10, -3 }, { 64758, 10, -4 }, { 50209, 10, -4 }, { -16726, 10, -4 }, { -31719, 10, -4 }, { -35134, 10, -4 }, { 16858, 10, -4 }, { -59446, 10, -4 }, { 56159, 10, -4 } }, y { { 765, 10, -4 }, { -23513, 10, -4 }, { 11889, 10, -4 }, { 16834, 10, -4 }, { -15914, 10, -4 }, { 5252, 10, -4 }, { -2174, 10, -4 }, { 13197, 10, -4 }, { -17048, 10, -4 }, { -22325, 10, -4 }, { -805, 10, -3 }, { -10614, 10, -4 }, { 141, 10, -4 }, { 1658, 10, -4 }, { 2489, 10, -4 }, { 14511, 10, -4 }, { 19742, 10, -4 }, { 25564, 10, -4 }, { -3751, 10, -4 }, { -9044, 10, -4 }, { 667, 10, -4 }, { 16124, 10, -4 }, { -2157, 10, -4 }, { 11142, 10, -4 }, { -25386, 10, -4 }, { -17192, 10, -4 }, { -10336, 10, -4 }, { -2762, 10, -4 }, { -6465, 10, -4 }, { -5391, 10, -4 }, { 15507, 10, -4 }, { 14772, 10, -4 }, { 22382, 10, -4 }, { 2371, 10, -3 }, { 35003, 10, -4 }, { 27392, 10, -4 }, { 24146, 10, -4 }, { 17771, 10, -4 }, { -772, 10, -4 }, { 3632, 10, -4 }, { 18878, 10, -4 }, { -30066, 10, -4 }, { 9743, 10, -4 }, { -35957, 10, -4 }, { 25627, 10, -4 }, { -18127, 10, -4 } }, z { { -10398, 10, -4 }, { 10575, 10, -4 }, { 17283, 10, -4 }, { -20055, 10, -4 }, { -11625, 10, -4 }, { 1573, 10, -4 }, { -1782, 10, -4 }, { 139, 10, -4 }, { -233, 10, -4 }, { -2071, 10, -4 }, { -3018, 10, -4 }, { 10582, 10, -4 }, { 11584, 10, -4 }, { 3937, 10, -4 }, { -3013, 10, -4 }, { 9901, 10, -4 }, { 2286, 10, -4 }, { 3129, 10, -4 }, { 373, 10, -4 }, { -1417, 10, -4 }, { -223, 10, -4 }, { -6159, 10, -4 }, { -915, 10, -3 }, { -817, 10, -4 }, { -14, 10, -2 }, { -893, 10, -3 }, { 18891, 10, -4 }, { 17479, 10, -4 }, { 11268, 10, -4 }, { -6544, 10, -4 }, { 8402, 10, -4 }, { 20702, 10, -4 }, { 1135, 10, -3 }, { -6553, 10, -4 }, { 8645, 10, -4 }, { -694, 10, -3 }, { -3873, 10, -4 }, { -604, 10, -4 }, { -8387, 10, -4 }, { -1767, 10, -3 }, { -871, 10, -4 }, { 9475, 10, -4 }, { 26401, 10, -4 }, { -1857, 10, -4 }, { -21778, 10, -4 }, { -19945, 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 "043F76D700000001" }, { 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 { 656651, 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 { 81452, 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 { "10 15 18041282166161766161", "10411042 1 17764024667190528158", "10763959 59 18260831484223542484", "11045977 3 18335707152037637298", "11089746 13 17489582355227574408", "12236239 1 17561365080422869477", "12403259 118 17896031208143741660", "12403259 415 18335706074079785308", "12422481 6 17676200282082789900", "13631057 29 17843389929244626527", "13675066 3 18336830900170911846", "14528608 73 18343578551316873060", "14790565 3 18339367473660332048", "15081414 286 18270689770019008560", "15196674 1 18340206392341721994", "15375358 24 18333446526361395299", "15788980 27 18412263956045684812", "1601671 61 18333168366841182404", "17349148 13 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value fvec { { 46024, 10, -2 }, { 1352, 10, -2 }, { 245, 10, -2 }, { 115, 10, -2 }, { 52, 10, -2 }, { 39, 10, -2 }, { -4, 10, -2 }, { -521, 10, -2 }, { -118, 10, -2 }, { -97, 10, -2 }, { 1, 10, -2 }, { 123, 10, -2 }, { -22, 10, -2 }, { 2, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 994557, 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 { 2518, 10, -1 } } } } }, 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, 70, 73, 54, 50, 21, 43, 38, 42, 9, 47, 77, 84, 56, 55, 83, 72, 76, 2, 64, 14, 71, 53, 57, 52, 86, 20, 40, 74, 63, 45, 37, 66, 16, 11, 62, 58, 36, 34, 46, 78, 85, 44, 29, 82, 81, 13, 59, 15, 51, 75, 7, 68, 6, 24, 49, 48, 32, 67, 5, 10, 19, 80, 39, 31, 30, 61, 60, 65, 69, 41, 28, 4, 23, 8, 18, 25, 26, 27, 12, 79, 22, 17, 35, 3, 33 } } } } }, 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 { "29", "1 -0.56", "10 -0.57", "11 0.54", "12 0.28", "13 0.28", "14 0.37", "15 0.28", "17 0.37", "19 0.41", "2 -0.68", "20 0.11", "21 0.23", "22 0.28", "23 0.28", "24 0.04", "25 0.47", "3 -0.68", "4 -0.68", "41 0.15", "42 0.4", "43 0.4", "44 0.15", "45 0.4", "46 0.4", "5 -0.68", "6 -0.84", "7 0.05", "8 -0.57", "9 -0.62" } }, { 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 { "16", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "3 6 9 19 cation", "3 7 8 24 cation", "3 9 10 25 cation", "5 1 11 12 13 15 rings", "5 6 14 16 17 18 rings", "5 7 8 20 21 24 rings", "6 9 10 19 20 21 25 rings" } } }, count { heavy-atom 25, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }