PC-Compounds ::= { { id { id cid 51546410 }, 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 }, element { p, f, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 6, 8, 9, 10, 14, 15, 54, 19, 56, 25, 30, 32, 61, 62, 12, 15, 17, 22, 13, 16, 33, 14, 21, 34, 19, 20, 18, 25, 18, 35, 36, 19, 37, 38, 26, 39, 40, 24, 27, 28, 23, 41, 42, 43, 44, 45, 24, 46, 47, 29, 30, 48, 49, 50, 51, 52, 53, 31, 55, 32, 57, 58, 59, 32, 60 }, order { single, single, single, double, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 15, bottom 17, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 16, bottom 13, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 21, bottom 14, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 11, bottom 18, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 15, top 26, bottom 16, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 4, top 17, bottom 14, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 14, top 24, bottom 27, below 28, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -62003, 10, -4 }, { 20575, 10, -4 }, { -21446, 10, -4 }, { 7135, 10, -4 }, { -38635, 10, -4 }, { -52982, 10, -4 }, { 70225, 10, -4 }, { -6319, 10, -3 }, { -51952, 10, -4 }, { -75096, 10, -4 }, { -8303, 10, -4 }, { 3384, 10, -4 }, { 17574, 10, -4 }, { 20023, 10, -4 }, { -20243, 10, -4 }, { -132, 10, -3 }, { -5679, 10, -4 }, { -16199, 10, -4 }, { 7946, 10, -4 }, { 34263, 10, -4 }, { 2301, 10, -3 }, { -10253, 10, -4 }, { 3832, 10, -3 }, { 43314, 10, -4 }, { -33634, 10, -4 }, { -24643, 10, -4 }, { 34408, 10, -4 }, { 39979, 10, -4 }, { 54794, 10, -4 }, { -40498, 10, -4 }, { 51453, 10, -4 }, { 59673, 10, -4 }, { 3498, 10, -4 }, { 23784, 10, -4 }, { 4363, 10, -4 }, { -332, 10, -4 }, { -13633, 10, -4 }, { -5502, 10, -4 }, { -16635, 10, -4 }, { 9464, 10, -4 }, { 20578, 10, -4 }, { 18698, 10, -4 }, { -13323, 10, -4 }, { -1268, 10, -4 }, { -17984, 10, -4 }, { 42857, 10, -4 }, { 41516, 10, -4 }, { -24425, 10, -4 }, { -34993, 10, -4 }, { -20689, 10, -4 }, { 29449, 10, -4 }, { 44694, 10, -4 }, { 29667, 10, -4 }, { -21775, 10, -4 }, { 3425, 10, -3 }, { -76, 10, -4 }, { 60919, 10, -4 }, { -42466, 10, -4 }, { -34274, 10, -4 }, { 54994, 10, -4 }, { -6903, 10, -3 }, { -55415, 10, -4 } }, y { { -1744, 10, -3 }, { -7804, 10, -4 }, { 6139, 10, -4 }, { -14244, 10, -4 }, { 1783, 10, -3 }, { -4261, 10, -4 }, { -6934, 10, -4 }, { -17691, 10, -4 }, { -29702, 10, -4 }, { -17809, 10, -4 }, { 6135, 10, -4 }, { 1388, 10, -3 }, { 10371, 10, -4 }, { -5101, 10, -4 }, { 12415, 10, -4 }, { 28366, 10, -4 }, { -8872, 10, -4 }, { 27344, 10, -4 }, { -13636, 10, -4 }, { -9156, 10, -4 }, { 16732, 10, -4 }, { 8923, 10, -4 }, { 15178, 10, -4 }, { 3173, 10, -4 }, { 9824, 10, -4 }, { 37982, 10, -4 }, { -14495, 10, -4 }, { -20461, 10, -4 }, { 3859, 10, -4 }, { -3096, 10, -4 }, { -19852, 10, -4 }, { -7597, 10, -4 }, { 11185, 10, -4 }, { 14594, 10, -4 }, { 34644, 10, -4 }, { 32743, 10, -4 }, { -14894, 10, -4 }, { -11105, 10, -4 }, { 29407, 10, -4 }, { -23926, 10, -4 }, { 27394, 10, -4 }, { 12095, 10, -4 }, { 19213, 10, -4 }, { 728, 10, -3 }, { 2362, 10, -4 }, { 24346, 10, -4 }, { 14408, 10, -4 }, { 37157, 10, -4 }, { 3784, 10, -3 }, { 4792, 10, -3 }, { -24238, 10, -4 }, { -16025, 10, -4 }, { -7641, 10, -4 }, { -3505, 10, -4 }, { -29701, 10, -4 }, { -2034, 10, -3 }, { 12813, 10, -4 }, { -3094, 10, -4 }, { -11584, 10, -4 }, { -28263, 10, -4 }, { -24343, 10, -4 }, { -38874, 10, -4 } }, z { { -161, 10, -4 }, { -14021, 10, -4 }, { -19094, 10, -4 }, { 18753, 10, -4 }, { 7936, 10, -4 }, { 2647, 10, -4 }, { -15688, 10, -4 }, { -16286, 10, -4 }, { 302, 10, -3 }, { 7165, 10, -4 }, { 1675, 10, -4 }, { -4673, 10, -4 }, { -5, 10, -3 }, { -367, 10, -4 }, { -6268, 10, -4 }, { -4326, 10, -4 }, { -896, 10, -4 }, { -8612, 10, -4 }, { 4597, 10, -4 }, { 5531, 10, -4 }, { 12707, 10, -4 }, { 16787, 10, -4 }, { 13247, 10, -4 }, { 5421, 10, -4 }, { 51, 10, -4 }, { -1694, 10, -4 }, { 20033, 10, -4 }, { -2897, 10, -4 }, { -1495, 10, -4 }, { -3844, 10, -4 }, { -9728, 10, -4 }, { -947, 10, -3 }, { -15387, 10, -4 }, { -8134, 10, -4 }, { -11272, 10, -4 }, { 566, 10, -3 }, { 3603, 10, -4 }, { -11616, 10, -4 }, { -194, 10, -2 }, { 111, 10, -3 }, { 13246, 10, -4 }, { 21606, 10, -4 }, { 18841, 10, -4 }, { 22685, 10, -4 }, { 20956, 10, -4 }, { 9263, 10, -4 }, { 23707, 10, -4 }, { 9209, 10, -4 }, { -5248, 10, -4 }, { -4118, 10, -4 }, { 20878, 10, -4 }, { 23586, 10, -4 }, { 27124, 10, -4 }, { -18261, 10, -4 }, { -3378, 10, -4 }, { 21072, 10, -4 }, { -1504, 10, -4 }, { -1459, 10, -3 }, { -1039, 10, -4 }, { -15572, 10, -4 }, { -20512, 10, -4 }, { 2732, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0312892A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 955563, 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 { 71197, 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 { 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label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1297091, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3419, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 5, 17, 16, 15, 11, 7, 12, 2, 3, 4, 8, 13, 6, 10, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 1.51", "10 -0.7", "14 0.34", "15 0.34", "19 0.28", "2 -0.34", "20 0.28", "23 0.14", "24 -0.28", "25 0.45", "28 -0.29", "29 -0.14", "3 -0.68", "30 0.34", "31 -0.14", "32 0.54", "4 -0.68", "5 -0.57", "54 0.4", "55 0.15", "56 0.4", "57 0.15", "6 -0.55", "60 0.15", "61 0.5", "62 0.5", "7 -0.57", "8 -0.77", "9 -0.77" } }, { 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 { 54, 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 { "14", "1 10 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 8 9 10 anion", "5 11 12 15 16 18 rings", "6 11 12 13 14 17 19 rings", "6 13 14 20 21 23 24 rings", "6 20 24 28 29 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }