PC-Compounds ::= { { id { id cid 54693363 }, 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 }, element { s, s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 23, 24, 24, 26, 26, 26 }, aid2 { 15, 22, 18, 22, 21, 26, 16, 23, 40, 25, 11, 16, 31, 17, 25, 38, 17, 22, 11, 12, 27, 28, 29, 30, 13, 14, 19, 32, 20, 33, 17, 23, 18, 34, 35, 21, 36, 21, 37, 24, 25, 39, 41, 42, 43 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 34834, 10, -4 }, { 36835, 10, -4 }, { -63808, 10, -4 }, { 6673, 10, -4 }, { 30837, 10, -4 }, { 16621, 10, -4 }, { 4404, 10, -4 }, { 22455, 10, -4 }, { 28948, 10, -4 }, { -10315, 10, -4 }, { -9283, 10, -4 }, { -24577, 10, -4 }, { -31077, 10, -4 }, { -31261, 10, -4 }, { 29541, 10, -4 }, { 11258, 10, -4 }, { 26918, 10, -4 }, { 25468, 10, -4 }, { -44259, 10, -4 }, { -44443, 10, -4 }, { -50942, 10, -4 }, { 33159, 10, -4 }, { 27907, 10, -4 }, { 23587, 10, -4 }, { 20561, 10, -4 }, { -70042, 10, -4 }, { -5111, 10, -4 }, { -4974, 10, -4 }, { -14648, 10, -4 }, { -13826, 10, -4 }, { 9117, 10, -4 }, { -25976, 10, -4 }, { -26296, 10, -4 }, { 2667, 10, -3 }, { 2794, 10, -3 }, { -49272, 10, -4 }, { -49039, 10, -4 }, { 20594, 10, -4 }, { 22103, 10, -4 }, { 29219, 10, -4 }, { -80222, 10, -4 }, { -64984, 10, -4 }, { -70923, 10, -4 } }, y { { 869, 10, -4 }, { 28832, 10, -4 }, { -9363, 10, -4 }, { 36211, 10, -4 }, { -29242, 10, -4 }, { -36778, 10, -4 }, { 26234, 10, -4 }, { -15294, 10, -4 }, { 6653, 10, -4 }, { 7805, 10, -4 }, { 21826, 10, -4 }, { 3222, 10, -4 }, { -362, 10, -3 }, { 5834, 10, -4 }, { -11802, 10, -4 }, { 33095, 10, -4 }, { -6798, 10, -4 }, { 36418, 10, -4 }, { -7852, 10, -4 }, { 1602, 10, -4 }, { -5242, 10, -4 }, { 11775, 10, -4 }, { -25431, 10, -4 }, { -33752, 10, -4 }, { -28839, 10, -4 }, { -6362, 10, -4 }, { 7432, 10, -4 }, { 654, 10, -4 }, { 29047, 10, -4 }, { 22102, 10, -4 }, { 23977, 10, -4 }, { -5696, 10, -4 }, { 11175, 10, -4 }, { 4729, 10, -3 }, { 32988, 10, -4 }, { -13174, 10, -4 }, { 3966, 10, -4 }, { -11343, 10, -4 }, { -44332, 10, -4 }, { -38808, 10, -4 }, { -1037, 10, -3 }, { -11364, 10, -4 }, { 4443, 10, -4 } }, z { { -17913, 10, -4 }, { -6156, 10, -4 }, { -2395, 10, -4 }, { -8991, 10, -4 }, { -24052, 10, -4 }, { 20855, 10, -4 }, { 11878, 10, -4 }, { 14767, 10, -4 }, { 6676, 10, -4 }, { 4454, 10, -4 }, { 10408, 10, -4 }, { 2629, 10, -4 }, { 12901, 10, -4 }, { -9331, 10, -4 }, { -78, 10, -2 }, { 1987, 10, -4 }, { 4786, 10, -4 }, { 5891, 10, -4 }, { 11212, 10, -4 }, { -11021, 10, -4 }, { -751, 10, -4 }, { -4697, 10, -4 }, { -112, 10, -2 }, { -1591, 10, -4 }, { 12328, 10, -4 }, { -14875, 10, -4 }, { -5209, 10, -4 }, { 10847, 10, -4 }, { 4142, 10, -4 }, { 20376, 10, -4 }, { 20586, 10, -4 }, { 22271, 10, -4 }, { -1739, 10, -3 }, { 5631, 10, -4 }, { 15978, 10, -4 }, { 1925, 10, -3 }, { -20557, 10, -4 }, { 23926, 10, -4 }, { -3471, 10, -4 }, { -24781, 10, -4 }, { -14448, 10, -4 }, { -23205, 10, -4 }, { -16437, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03428DF300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 568348, 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 { 5083, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10675989 125 18339646749598333457", "114674 6 18336833073493091560", "12553582 1 17976553710396723322", "13533116 47 18202003270273398721", "13617811 41 16588016940831756647", "14848160 33 18410568453439451639", "15003188 105 18335416837955200634", "15183329 4 18273494573163908645", "15324115 91 17967252009265659958", "15484559 13 18339079414482452060", "15664445 248 18408046216831687676", "15721738 15 17972305236591811383", "17492 54 18117015449526564892", "1813 80 18130503042446505763", "19026451 147 18411132502989234722", "20645477 70 18340484564504685613", "20775530 9 18193570960226748882", "21285901 2 18040986376149125245", "238 59 18336561485705111314", "239999 70 18411983563533082198", "345986 75 17775569711027348001", "46194498 28 18042403693955756797", "463206 1 18127406972036823941", "58260988 114 13322123087256894740", "5951187 136 15502378941135313863", "59682541 52 18340750617018396765", "68570916 9 10737280231240372789", "70251023 43 18198072382353660230" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50435, 10, -2 }, { 1175, 10, -2 }, { 483, 10, -2 }, { 174, 10, -2 }, { 253, 10, -1 }, { 32, 10, -2 }, { 2, 10, -1 }, { -297, 10, -2 }, { 483, 10, -2 }, { -767, 10, -2 }, { -77, 10, -2 }, { -42, 10, -2 }, { -112, 10, -2 }, { 8, 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 { 1051042, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2883, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 125, 110, 68, 64, 86, 99, 8, 94, 35, 50, 4, 13, 46, 111, 96, 81, 114, 7, 63, 67, 82, 142, 95, 56, 57, 77, 33, 39, 131, 87, 139, 70, 105, 113, 3, 129, 132, 104, 22, 27, 65, 106, 42, 62, 89, 75, 32, 69, 14, 115, 6, 28, 138, 38, 80, 66, 30, 41, 60, 130, 58, 45, 85, 116, 11, 10, 24, 118, 12, 112, 108, 123, 97, 126, 100, 76, 101, 88, 52, 59, 133, 31, 122, 79, 135, 55, 48, 102, 40, 53, 92, 73, 84, 26, 103, 37, 51, 124, 44, 119, 134, 136, 72, 23, 121, 137, 49, 16, 127, 43, 21, 128, 91, 78, 141, 74, 140, 47, 20, 61, 29, 109, 90, 19, 107, 17, 98, 83, 117, 25, 120, 93, 34, 36, 5, 71, 18, 54, 15, 9, 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 { "34", "1 -0.08", "10 0.14", "11 0.3", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.01", "16 0.57", "17 0.29", "18 0.29", "19 -0.15", "2 -0.29", "20 -0.15", "21 0.08", "22 0.43", "23 0.12", "24 -0.14", "25 0.62", "26 0.28", "3 -0.36", "31 0.37", "32 0.15", "33 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.57", "40 0.45", "5 -0.53", "6 -0.57", "7 -0.73", "8 -0.49", "9 -0.57" } }, { 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 { 8, 10, 0 } }, { 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 1 9 15 17 22 rings", "6 12 13 14 19 20 21 rings", "6 8 15 17 23 24 25 rings" } } }, count { heavy-atom 26, 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 } } }