PC-Compounds ::= { { id { id cid 60192759 }, 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 }, element { o, o, o, o, n, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 23, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31 }, aid2 { 15, 29, 21, 25, 20, 22, 9, 20, 43, 16, 19, 52, 17, 22, 26, 20, 27, 58, 10, 11, 32, 12, 33, 34, 13, 35, 36, 13, 37, 38, 39, 40, 15, 16, 18, 41, 17, 42, 44, 45, 46, 47, 48, 49, 50, 21, 23, 51, 53, 54, 24, 55, 56, 57, 25, 28, 30, 59, 60, 61, 28, 31, 62, 63, 64, 65, 31, 66, 67 }, order { single, single, single, single, 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, 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, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 15, top 16, bottom 18, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 17, bottom 14, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 23, bottom 21, below 51, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 48258, 10, -4 }, { 21393, 10, -4 }, { -34652, 10, -4 }, { 14292, 10, -4 }, { -53685, 10, -4 }, { 46638, 10, -4 }, { 18325, 10, -4 }, { -33134, 10, -4 }, { -63091, 10, -4 }, { -76824, 10, -4 }, { -66029, 10, -4 }, { -83727, 10, -4 }, { -76516, 10, -4 }, { 51416, 10, -4 }, { 42203, 10, -4 }, { 4725, 10, -3 }, { 27861, 10, -4 }, { 53374, 10, -4 }, { 42725, 10, -4 }, { -39883, 10, -4 }, { 27467, 10, -4 }, { 12358, 10, -4 }, { 49481, 10, -4 }, { 3115, 10, -4 }, { 7991, 10, -4 }, { 14727, 10, -4 }, { -19435, 10, -4 }, { -10573, 10, -4 }, { 44273, 10, -4 }, { -956, 10, -4 }, { -14642, 10, -4 }, { -59026, 10, -4 }, { -76387, 10, -4 }, { -82486, 10, -4 }, { -70346, 10, -4 }, { -5718, 10, -3 }, { -82875, 10, -4 }, { -944, 10, -2 }, { -83427, 10, -4 }, { -71684, 10, -4 }, { 61366, 10, -4 }, { 41992, 10, -4 }, { -57156, 10, -4 }, { 37738, 10, -4 }, { 5465, 10, -3 }, { 23364, 10, -4 }, { 28073, 10, -4 }, { 44243, 10, -4 }, { 61209, 10, -4 }, { 56454, 10, -4 }, { 46467, 10, -4 }, { 55783, 10, -4 }, { 23535, 10, -4 }, { 25217, 10, -4 }, { 47031, 10, -4 }, { 60394, 10, -4 }, { 46266, 10, -4 }, { -38995, 10, -4 }, { 23327, 10, -4 }, { 6281, 10, -4 }, { 12071, 10, -4 }, { -13596, 10, -4 }, { 4953, 10, -3 }, { 47229, 10, -4 }, { 33572, 10, -4 }, { 2543, 10, -4 }, { -21501, 10, -4 } }, y { { 3297, 10, -3 }, { -21473, 10, -4 }, { 11705, 10, -4 }, { 6965, 10, -4 }, { -674, 10, -4 }, { -10415, 10, -4 }, { 11607, 10, -4 }, { -11275, 10, -4 }, { 10158, 10, -4 }, { 5209, 10, -4 }, { 16897, 10, -4 }, { 789, 10, -4 }, { 7972, 10, -4 }, { 11084, 10, -4 }, { 19988, 10, -4 }, { -372, 10, -3 }, { 22377, 10, -4 }, { 16865, 10, -4 }, { -24565, 10, -4 }, { 937, 10, -4 }, { -26482, 10, -4 }, { 4773, 10, -4 }, { -31847, 10, -4 }, { -6215, 10, -4 }, { -19132, 10, -4 }, { 9634, 10, -4 }, { -13836, 10, -4 }, { -3511, 10, -4 }, { 3941, 10, -3 }, { -29443, 10, -4 }, { -26752, 10, -4 }, { 17342, 10, -4 }, { -2862, 10, -4 }, { 13501, 10, -4 }, { 2683, 10, -3 }, { 1814, 10, -3 }, { -10061, 10, -4 }, { 3221, 10, -4 }, { 13795, 10, -4 }, { 615, 10, -4 }, { 11377, 10, -4 }, { 15479, 10, -4 }, { -9762, 10, -4 }, { -4389, 10, -4 }, { -8887, 10, -4 }, { 31433, 10, -4 }, { 2436, 10, -3 }, { 16146, 10, -4 }, { 11349, 10, -4 }, { 27361, 10, -4 }, { -28923, 10, -4 }, { -9575, 10, -4 }, { -2135, 10, -3 }, { -37182, 10, -4 }, { -42524, 10, -4 }, { -31006, 10, -4 }, { -27856, 10, -4 }, { -19281, 10, -4 }, { 5496, 10, -4 }, { 287, 10, -3 }, { 19318, 10, -4 }, { 6686, 10, -4 }, { 48992, 10, -4 }, { 33538, 10, -4 }, { 41539, 10, -4 }, { -39608, 10, -4 }, { -34875, 10, -4 } }, z { { 4867, 10, -4 }, { -5182, 10, -4 }, { -6444, 10, -4 }, { -21075, 10, -4 }, { -2093, 10, -4 }, { 679, 10, -3 }, { 1564, 10, -4 }, { -1679, 10, -4 }, { -3559, 10, -4 }, { -794, 10, -3 }, { 9783, 10, -4 }, { 4953, 10, -4 }, { 16363, 10, -4 }, { -5023, 10, -4 }, { 3747, 10, -4 }, { -6186, 10, -4 }, { -1294, 10, -4 }, { -19135, 10, -4 }, { 5872, 10, -4 }, { -3677, 10, -4 }, { 6766, 10, -4 }, { -913, 10, -3 }, { 17506, 10, -4 }, { -5972, 10, -4 }, { -3693, 10, -4 }, { 15638, 10, -4 }, { -2364, 10, -4 }, { -5398, 10, -4 }, { 16832, 10, -4 }, { -786, 10, -4 }, { -51, 10, -4 }, { -10758, 10, -4 }, { -15321, 10, -4 }, { -12362, 10, -4 }, { 8034, 10, -4 }, { 16104, 10, -4 }, { 6249, 10, -4 }, { 4741, 10, -4 }, { 2254, 10, -3 }, { 22898, 10, -4 }, { -337, 10, -4 }, { 13738, 10, -4 }, { 821, 10, -4 }, { -11475, 10, -4 }, { -12437, 10, -4 }, { 2882, 10, -4 }, { -12059, 10, -4 }, { -25123, 10, -4 }, { -24454, 10, -4 }, { -18795, 10, -4 }, { -3479, 10, -4 }, { 11228, 10, -4 }, { 15651, 10, -4 }, { 7634, 10, -4 }, { 17312, 10, -4 }, { 16925, 10, -4 }, { 27196, 10, -4 }, { 554, 10, -4 }, { 20958, 10, -4 }, { 16963, 10, -4 }, { 19982, 10, -4 }, { -7319, 10, -4 }, { 17363, 10, -4 }, { 25589, 10, -4 }, { 17211, 10, -4 }, { 757, 10, -4 }, { 2236, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039677F700000001" }, { 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 { 909337, 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 { 50795, 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 { "10050765 1 18339357582361510679", "10411042 1 17906733601480129734", "10675989 125 18341610477739964552", "10693767 8 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17774723168847156947" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59456, 10, -2 }, { 1964, 10, -2 }, { 388, 10, -2 }, { 143, 10, -2 }, { 4362, 10, -2 }, { 7, 10, -2 }, { -12, 10, -2 }, { 969, 10, -2 }, { -381, 10, -2 }, { -775, 10, -2 }, { -166, 10, -2 }, { -105, 10, -2 }, { 52, 10, -2 }, { -118, 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 { 1224574, 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 { 3393, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 40, 85, 35, 22, 72, 37, 78, 7, 68, 46, 59, 45, 62, 86, 55, 75, 73, 18, 70, 52, 83, 41, 16, 47, 43, 33, 51, 34, 61, 15, 23, 76, 79, 81, 11, 5, 63, 49, 50, 67, 64, 14, 10, 58, 60, 24, 82, 36, 9, 77, 17, 39, 32, 44, 56, 54, 6, 26, 84, 3, 53, 66, 28, 42, 13, 25, 29, 30, 80, 69, 2, 12, 27, 4, 48, 31, 38, 57, 71, 19, 74, 8, 20, 21, 65 } } } } }, 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 { "30", "1 -0.56", "15 0.28", "16 0.27", "17 0.3", "19 0.27", "2 -0.36", "20 0.69", "21 0.28", "22 0.54", "24 0.09", "25 0.08", "26 0.3", "27 0.12", "28 -0.15", "29 0.28", "3 -0.57", "30 -0.15", "31 -0.15", "4 -0.57", "43 0.37", "5 -0.73", "52 0.36", "58 0.37", "6 -0.9", "62 0.15", "66 0.15", "67 0.15", "7 -0.66", "8 -0.55", "9 0.3" } }, { 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 { 78, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "1 8 donor", "5 9 10 11 12 13 rings", "6 24 25 27 28 30 31 rings" } } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }