PC-Compounds ::= { { id { id cid 214346 }, 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 }, element { 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 17, 23, 21, 22, 15, 19, 21, 13, 22, 42, 12, 17, 8, 12, 13, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 14, 17, 20, 16, 34, 35, 18, 36, 37, 21, 38, 39, 22, 40, 41, 23, 24, 25, 43, 44, 45, 46, 47, 48 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, double, 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, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -31589, 10, -4 }, { 45965, 10, -4 }, { 14868, 10, -4 }, { 38016, 10, -4 }, { 2368, 10, -4 }, { -37312, 10, -4 }, { -19381, 10, -4 }, { -14307, 10, -4 }, { -25432, 10, -4 }, { -35489, 10, -4 }, { -42128, 10, -4 }, { -32333, 10, -4 }, { -10701, 10, -4 }, { -15481, 10, -4 }, { 41411, 10, -4 }, { 55835, 10, -4 }, { -28577, 10, -4 }, { 56785, 10, -4 }, { 26118, 10, -4 }, { -10325, 10, -4 }, { 46556, 10, -4 }, { 14019, 10, -4 }, { -20494, 10, -4 }, { 3206, 10, -4 }, { -21597, 10, -4 }, { -7601, 10, -4 }, { -8507, 10, -4 }, { -21115, 10, -4 }, { -30549, 10, -4 }, { -4313, 10, -3 }, { -30402, 10, -4 }, { -48984, 10, -4 }, { -48134, 10, -4 }, { 40283, 10, -4 }, { 34847, 10, -4 }, { 62509, 10, -4 }, { 58661, 10, -4 }, { 66775, 10, -4 }, { 53893, 10, -4 }, { 27306, 10, -4 }, { 24888, 10, -4 }, { 3054, 10, -4 }, { 5806, 10, -4 }, { 10635, 10, -4 }, { 4006, 10, -4 }, { -31228, 10, -4 }, { -20664, 10, -4 }, { -137, 10, -2 } }, y { { -25207, 10, -4 }, { 22075, 10, -4 }, { 6267, 10, -4 }, { 2517, 10, -4 }, { 3876, 10, -4 }, { -2076, 10, -4 }, { 1285, 10, -3 }, { 2684, 10, -3 }, { 3726, 10, -3 }, { 35276, 10, -4 }, { 21591, 10, -4 }, { 10279, 10, -4 }, { 2022, 10, -4 }, { -10877, 10, -4 }, { -11515, 10, -4 }, { -11557, 10, -4 }, { -12057, 10, -4 }, { 64, 10, -3 }, { 7428, 10, -4 }, { -24061, 10, -4 }, { 10122, 10, -4 }, { 5836, 10, -4 }, { -3237, 10, -3 }, { -28204, 10, -4 }, { -46956, 10, -4 }, { 29482, 10, -4 }, { 27329, 10, -4 }, { 47319, 10, -4 }, { 36432, 10, -4 }, { 43122, 10, -4 }, { 3612, 10, -3 }, { 21636, 10, -4 }, { 19684, 10, -4 }, { -15817, 10, -4 }, { -16676, 10, -4 }, { -10209, 10, -4 }, { -20853, 10, -4 }, { 5063, 10, -4 }, { -1789, 10, -4 }, { 18123, 10, -4 }, { 2091, 10, -4 }, { 545, 10, -3 }, { -2383, 10, -3 }, { -25001, 10, -4 }, { -39076, 10, -4 }, { -49836, 10, -4 }, { -5189, 10, -3 }, { -50758, 10, -4 } }, z { { 4612, 10, -4 }, { 6352, 10, -4 }, { 10583, 10, -4 }, { -4065, 10, -4 }, { -9209, 10, -4 }, { 4735, 10, -4 }, { -261, 10, -3 }, { -4966, 10, -4 }, { -5862, 10, -4 }, { 5398, 10, -4 }, { 4158, 10, -4 }, { 2142, 10, -4 }, { -4605, 10, -4 }, { -1967, 10, -4 }, { -4046, 10, -4 }, { 607, 10, -4 }, { 2558, 10, -4 }, { 9694, 10, -4 }, { -10672, 10, -4 }, { -2637, 10, -4 }, { 3888, 10, -4 }, { -1647, 10, -4 }, { 1444, 10, -4 }, { -6836, 10, -4 }, { 295, 10, -3 }, { 331, 10, -3 }, { -14257, 10, -4 }, { -5367, 10, -4 }, { -15536, 10, -4 }, { 5068, 10, -4 }, { 15084, 10, -4 }, { -4408, 10, -4 }, { 1313, 10, -3 }, { -14037, 10, -4 }, { 3031, 10, -4 }, { -7998, 10, -4 }, { 5623, 10, -4 }, { 9541, 10, -4 }, { 19967, 10, -4 }, { -12709, 10, -4 }, { -20146, 10, -4 }, { -19241, 10, -4 }, { -16529, 10, -4 }, { 533, 10, -4 }, { -7845, 10, -4 }, { 7283, 10, -4 }, { -6774, 10, -4 }, { 9506, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0003454A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 64845, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35666, 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 { "10319926 262 18341317947796144978", "10411042 1 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"2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 6, 10, 5, 9, 4, 7, 12, 3, 8, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.28", "11 0.14", "12 0.17", "13 0.12", "15 0.3", "17 0.4", "18 0.06", "19 0.36", "2 -0.57", "20 -0.18", "21 0.57", "22 0.57", "23 -0.04", "24 0.18", "25 0.18", "3 -0.57", "4 -0.66", "42 0.37", "5 -0.55", "6 -0.57", "7 -0.14", "8 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 56, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "5 1 14 17 20 23 rings", "5 4 15 16 18 21 rings", "6 6 7 12 13 14 17 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } } }