PC-Compounds ::= { { id { id cid 5284597 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20 }, aid2 { 7, 46, 21, 4, 7, 8, 14, 5, 9, 22, 6, 13, 23, 10, 12, 24, 11, 17, 10, 25, 26, 11, 27, 28, 29, 30, 31, 32, 16, 18, 33, 15, 34, 35, 36, 37, 38, 16, 39, 40, 20, 41, 42, 43, 19, 44, 45, 21, 47, 48, 21, 49 }, 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, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 7, bottom 8, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 3, top 9, bottom 5, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 6, bottom 13, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 12, bottom 10, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 11, bottom 3, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 18, bottom 16, below 33, parity counterclockwise, 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 }, conformers { { x { { -49375, 10, -4 }, { 5881, 10, -3 }, { -24993, 10, -4 }, { -17233, 10, -4 }, { -3075, 10, -4 }, { 4905, 10, -4 }, { -38954, 10, -4 }, { -17337, 10, -4 }, { -26888, 10, -4 }, { -2729, 10, -4 }, { -40854, 10, -4 }, { 19329, 10, -4 }, { 431, 10, -3 }, { -26504, 10, -4 }, { 18276, 10, -4 }, { 2629, 10, -3 }, { -40275, 10, -4 }, { 27463, 10, -4 }, { 42333, 10, -4 }, { 38963, 10, -4 }, { 47537, 10, -4 }, { -16052, 10, -4 }, { -36, 10, -2 }, { 5835, 10, -4 }, { -17134, 10, -4 }, { -22361, 10, -4 }, { -25025, 10, -4 }, { -26067, 10, -4 }, { -2366, 10, -4 }, { 2263, 10, -4 }, { -47453, 10, -4 }, { -45414, 10, -4 }, { 18597, 10, -4 }, { -1226, 10, -4 }, { 5005, 10, -4 }, { -1692, 10, -3 }, { -32213, 10, -4 }, { -31775, 10, -4 }, { 17427, 10, -4 }, { 23388, 10, -4 }, { -39548, 10, -4 }, { -50164, 10, -4 }, { -32768, 10, -4 }, { 2596, 10, -3 }, { 23896, 10, -4 }, { -57884, 10, -4 }, { 47675, 10, -4 }, { 4442, 10, -3 }, { 43603, 10, -4 } }, y { { 932, 10, -3 }, { 1275, 10, -4 }, { 5126, 10, -4 }, { -7309, 10, -4 }, { -8141, 10, -4 }, { 4537, 10, -4 }, { 2495, 10, -4 }, { 1758, 10, -3 }, { -18804, 10, -4 }, { 17583, 10, -4 }, { -12802, 10, -4 }, { 4332, 10, -4 }, { -20737, 10, -4 }, { 5839, 10, -4 }, { -21396, 10, -4 }, { -8891, 10, -4 }, { 6346, 10, -4 }, { 16368, 10, -4 }, { 15002, 10, -4 }, { -9876, 10, -4 }, { 2153, 10, -4 }, { -6739, 10, -4 }, { -8566, 10, -4 }, { 4264, 10, -4 }, { 18026, 10, -4 }, { 26717, 10, -4 }, { -27324, 10, -4 }, { -22412, 10, -4 }, { 19374, 10, -4 }, { 2615, 10, -3 }, { -1512, 10, -3 }, { -17369, 10, -4 }, { 5181, 10, -4 }, { -29723, 10, -4 }, { -20863, 10, -4 }, { 5943, 10, -4 }, { -2585, 10, -4 }, { 15, 10, -1 }, { -22714, 10, -4 }, { -3031, 10, -3 }, { 17203, 10, -4 }, { 3557, 10, -4 }, { 1556, 10, -4 }, { 17448, 10, -4 }, { 25624, 10, -4 }, { 6248, 10, -4 }, { 23397, 10, -4 }, { 15025, 10, -4 }, { -19437, 10, -4 } }, z { { -3005, 10, -4 }, { 8006, 10, -4 }, { -2524, 10, -4 }, { 2344, 10, -4 }, { -3454, 10, -4 }, { 786, 10, -4 }, { 3929, 10, -4 }, { 2238, 10, -4 }, { -337, 10, -4 }, { -2628, 10, -4 }, { 2131, 10, -4 }, { -5139, 10, -4 }, { 1256, 10, -4 }, { -18002, 10, -4 }, { -4827, 10, -4 }, { -2183, 10, -4 }, { 18717, 10, -4 }, { 56, 10, -4 }, { -27, 10, -2 }, { 2141, 10, -4 }, { 3195, 10, -4 }, { 13272, 10, -4 }, { -14401, 10, -4 }, { 11757, 10, -4 }, { 13192, 10, -4 }, { -1152, 10, -4 }, { 6283, 10, -4 }, { -10652, 10, -4 }, { -13434, 10, -4 }, { 2045, 10, -4 }, { -6314, 10, -4 }, { 10992, 10, -4 }, { -16074, 10, -4 }, { -1698, 10, -4 }, { 12209, 10, -4 }, { -23248, 10, -4 }, { -22039, 10, -4 }, { -20921, 10, -4 }, { -15691, 10, -4 }, { -991, 10, -4 }, { 19993, 10, -4 }, { 22553, 10, -4 }, { 25059, 10, -4 }, { 10884, 10, -4 }, { -4604, 10, -4 }, { 564, 10, -4 }, { 1878, 10, -4 }, { -13452, 10, -4 }, { 4303, 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 "0050A2F500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 660861, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35616, 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 { "10062212 137 18339356469600367063", "10366900 7 17846208956044129569", "10616163 171 18340491157005159015", "10967382 1 18410857637892982230", "11132069 177 18408889529185292303", "11578080 2 16735220497328434238", "12236239 1 17632293441727904981", "12403259 415 18334851728055248876", "12403814 3 17822009818019672629", "12507557 5 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"2012.11.26" }, value fvec { { 42043, 10, -2 }, { 1013, 10, -2 }, { 209, 10, -2 }, { 103, 10, -2 }, { 51, 10, -1 }, { 45, 10, -2 }, { -2, 10, -2 }, { -139, 10, -2 }, { -218, 10, -2 }, { 18, 10, -2 }, { 1, 10, -1 }, { -91, 10, -2 }, { -2, 10, -1 }, { -2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 901441, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2309, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.68", "12 0.14", "15 0.14", "16 -0.28", "19 0.06", "2 -0.57", "20 -0.14", "21 0.49", "46 0.4", "49 0.15", "7 0.28" } }, { 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 { 18, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "5 3 4 7 9 11 rings", "6 12 16 18 19 20 21 rings", "6 3 4 5 6 8 10 rings", "6 5 6 12 13 15 16 rings" } } }, count { heavy-atom 21, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }