PC-Compounds ::= { { id { id cid 2766326 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23 }, aid2 { 18, 21, 4, 5, 14, 9, 10, 15, 6, 24, 25, 7, 26, 27, 8, 28, 29, 8, 30, 31, 32, 33, 11, 34, 35, 12, 36, 37, 13, 38, 39, 13, 40, 41, 42, 43, 16, 44, 45, 17, 46, 47, 18, 48, 49, 19, 20, 50, 51, 22, 52, 23, 53, 22, 23, 54, 55 }, order { 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, double, 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, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -9725, 10, -4 }, { -53283, 10, -4 }, { 51916, 10, -4 }, { -62468, 10, -4 }, { -59927, 10, -4 }, { -74737, 10, -4 }, { -72112, 10, -4 }, { -8191, 10, -3 }, { 66376, 10, -4 }, { 45878, 10, -4 }, { 7343, 10, -3 }, { 52261, 10, -4 }, { 67374, 10, -4 }, { -41392, 10, -4 }, { 45388, 10, -4 }, { -31351, 10, -4 }, { 30681, 10, -4 }, { -18752, 10, -4 }, { 26426, 10, -4 }, { 21591, 10, -4 }, { 357, 10, -3 }, { 128, 10, -2 }, { 7966, 10, -4 }, { -57372, 10, -4 }, { -6568, 10, -3 }, { -62971, 10, -4 }, { -53477, 10, -4 }, { -81633, 10, -4 }, { -71655, 10, -4 }, { -68854, 10, -4 }, { -77157, 10, -4 }, { -9002, 10, -3 }, { -86481, 10, -4 }, { 68409, 10, -4 }, { 70687, 10, -4 }, { 3516, 10, -3 }, { 46987, 10, -4 }, { 72646, 10, -4 }, { 84106, 10, -4 }, { 49979, 10, -4 }, { 47928, 10, -4 }, { 69662, 10, -4 }, { 71853, 10, -4 }, { -44013, 10, -4 }, { -36631, 10, -4 }, { 46948, 10, -4 }, { 4983, 10, -3 }, { -28654, 10, -4 }, { -35251, 10, -4 }, { -14395, 10, -4 }, { -21231, 10, -4 }, { 33454, 10, -4 }, { 249, 10, -2 }, { 9435, 10, -4 }, { 1141, 10, -4 } }, y { { -13706, 10, -4 }, { 6178, 10, -4 }, { -135, 10, -4 }, { 11746, 10, -4 }, { -4067, 10, -4 }, { 18021, 10, -4 }, { 1694, 10, -4 }, { 8013, 10, -4 }, { -321, 10, -4 }, { 12513, 10, -4 }, { 11206, 10, -4 }, { 24459, 10, -4 }, { 24659, 10, -4 }, { 638, 10, -4 }, { -1148, 10, -3 }, { -4035, 10, -4 }, { -1207, 10, -3 }, { -9659, 10, -4 }, { -10209, 10, -4 }, { -14475, 10, -4 }, { -13175, 10, -4 }, { -10766, 10, -4 }, { -1503, 10, -3 }, { 19543, 10, -4 }, { 3996, 10, -4 }, { -1265, 10, -3 }, { -7808, 10, -4 }, { 21688, 10, -4 }, { 26716, 10, -4 }, { 9241, 10, -4 }, { -6224, 10, -4 }, { 12977, 10, -4 }, { 176, 10, -4 }, { 259, 10, -4 }, { -9732, 10, -4 }, { 13008, 10, -4 }, { 1374, 10, -3 }, { 9811, 10, -4 }, { 11118, 10, -4 }, { 24007, 10, -4 }, { 33781, 10, -4 }, { 26839, 10, -4 }, { 32654, 10, -4 }, { -7667, 10, -4 }, { 8379, 10, -4 }, { -11059, 10, -4 }, { -20893, 10, -4 }, { 4204, 10, -4 }, { -12043, 10, -4 }, { -1794, 10, -4 }, { -18352, 10, -4 }, { -8462, 10, -4 }, { -16005, 10, -4 }, { -9341, 10, -4 }, { -17203, 10, -4 } }, z { { 5982, 10, -4 }, { -1875, 10, -4 }, { 646, 10, -4 }, { -11905, 10, -4 }, { 6306, 10, -4 }, { -527, 10, -3 }, { 13538, 10, -4 }, { 3718, 10, -4 }, { -1976, 10, -4 }, { -3777, 10, -4 }, { 5187, 10, -4 }, { 3329, 10, -4 }, { 1347, 10, -4 }, { -8344, 10, -4 }, { -5882, 10, -4 }, { 2143, 10, -4 }, { -2716, 10, -4 }, { -43, 10, -2 }, { 1036, 10, -3 }, { -12923, 10, -4 }, { 3114, 10, -4 }, { 1329, 10, -3 }, { -9993, 10, -4 }, { -17695, 10, -4 }, { -1899, 10, -3 }, { 175, 10, -4 }, { 14292, 10, -4 }, { -12956, 10, -4 }, { 674, 10, -4 }, { 20811, 10, -4 }, { 19193, 10, -4 }, { 9159, 10, -4 }, { -2446, 10, -4 }, { -1275, 10, -3 }, { 165, 10, -3 }, { -1596, 10, -4 }, { -14638, 10, -4 }, { 16044, 10, -4 }, { 2718, 10, -4 }, { 14055, 10, -4 }, { -472, 10, -4 }, { -9158, 10, -4 }, { 7349, 10, -4 }, { -15029, 10, -4 }, { -14495, 10, -4 }, { -16747, 10, -4 }, { -2389, 10, -4 }, { 8877, 10, -4 }, { 8496, 10, -4 }, { -10599, 10, -4 }, { -105, 10, -2 }, { 18458, 10, -4 }, { -23157, 10, -4 }, { 23523, 10, -4 }, { -18156, 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 "002A35F600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 384042, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10 15 18040152920601616979", "10066227 112 18343863321024122993", "10638233 991 17703791418760164625", "106641 1 14201400508653501062", "10816530 90 18131059472640072848", "11646440 116 17822014211328520660", "125118 31 18260551103978241005", "13540713 5 15696056699167396738", "13668630 136 11887947753498908653", "13685833 64 9223232948908188334", "13955234 65 18042399141132453418", "14251757 52 18411135822919489065", "14251764 18 13118005495756554766", "14461889 52 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114, 10, -2 }, { 2491, 10, -2 }, { 103, 10, -2 }, { -4, 10, -2 }, { 1833, 10, -2 }, { -177, 10, -2 }, { -294, 10, -2 }, { 13, 10, -2 }, { 77, 10, -2 }, { -21, 10, -2 }, { 118, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 935072, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2657, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 32, 4, 7, 20, 18, 29, 30, 25, 15, 3, 22, 16, 12, 24, 23, 21, 10, 2, 5, 26, 28, 27, 9, 14, 31, 13, 6, 11, 19, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.36", "10 0.27", "14 0.27", "15 0.41", "17 -0.14", "18 0.28", "19 -0.15", "2 -0.81", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "3 -0.81", "4 0.27", "5 0.27", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 94, 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 { "6", "1 1 acceptor", "1 2 cation", "1 3 cation", "6 17 19 20 21 22 23 rings", "6 2 4 5 6 7 8 rings", "6 3 9 10 11 12 13 rings" } } }, count { heavy-atom 23, 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 1 } } }