PC-Compounds ::= { { id { id cid 5281232 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 23, 47, 24, 48, 23, 24, 7, 9, 13, 8, 10, 14, 11, 25, 12, 26, 15, 27, 16, 28, 12, 29, 30, 31, 32, 33, 34, 35, 36, 17, 37, 18, 38, 19, 39, 20, 40, 21, 23, 22, 24, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop 9, lbottom 13, right 7, rtop 25, rbottom 11, parity opposite, type planar }, planar { left 6, ltop 10, lbottom 14, right 8, rtop 26, rbottom 12, parity opposite, type planar }, planar { left 9, ltop 5, lbottom 27, right 15, rtop 37, rbottom 17, parity opposite, type planar }, planar { left 10, ltop 6, lbottom 28, right 16, rtop 38, rbottom 18, parity opposite, type planar }, planar { left 11, ltop 7, lbottom 29, right 12, rtop 30, rbottom 8, parity opposite, type planar }, planar { left 17, ltop 15, lbottom 39, right 19, rtop 21, rbottom 23, parity same, type planar }, planar { left 18, ltop 16, lbottom 40, right 20, rtop 22, rbottom 24, parity same, type planar } }, 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 }, conformers { { x { { 89186, 10, -4 }, { -92152, 10, -4 }, { 100636, 10, -4 }, { -92923, 10, -4 }, { 2705, 10, -3 }, { -31774, 10, -4 }, { 16431, 10, -4 }, { -21377, 10, -4 }, { 40927, 10, -4 }, { -458, 10, -2 }, { 2367, 10, -4 }, { -7303, 10, -4 }, { 24566, 10, -4 }, { -2949, 10, -3 }, { 51809, 10, -4 }, { -51452, 10, -4 }, { 65428, 10, -4 }, { -65536, 10, -4 }, { 76711, 10, -4 }, { -72018, 10, -4 }, { 77344, 10, -4 }, { -66046, 10, -4 }, { 90026, 10, -4 }, { -8661, 10, -3 }, { 18476, 10, -4 }, { -23521, 10, -4 }, { 4228, 10, -3 }, { -5187, 10, -3 }, { -621, 10, -4 }, { -4533, 10, -4 }, { 28308, 10, -4 }, { 14204, 10, -4 }, { 29854, 10, -4 }, { -3838, 10, -3 }, { -27218, 10, -4 }, { -2142, 10, -3 }, { 50545, 10, -4 }, { -45339, 10, -4 }, { 66056, 10, -4 }, { -71067, 10, -4 }, { 83693, 10, -4 }, { 6767, 10, -3 }, { 81656, 10, -4 }, { -55374, 10, -4 }, { -67254, 10, -4 }, { -71008, 10, -4 }, { 98016, 10, -4 }, { -101743, 10, -4 } }, y { { -11992, 10, -4 }, { 22161, 10, -4 }, { 7058, 10, -4 }, { 1349, 10, -4 }, { 864, 10, -4 }, { -18969, 10, -4 }, { -7335, 10, -4 }, { -10547, 10, -4 }, { -3171, 10, -4 }, { -15642, 10, -4 }, { -4364, 10, -4 }, { -13488, 10, -4 }, { 15128, 10, -4 }, { -3333, 10, -3 }, { 4593, 10, -4 }, { -402, 10, -3 }, { 52, 10, -4 }, { -1193, 10, -4 }, { 7307, 10, -4 }, { 10132, 10, -4 }, { 21749, 10, -4 }, { 2223, 10, -3 }, { 1047, 10, -4 }, { 10381, 10, -4 }, { -17578, 10, -4 }, { -317, 10, -4 }, { -13563, 10, -4 }, { -23417, 10, -4 }, { 5589, 10, -4 }, { -23548, 10, -4 }, { 22064, 10, -4 }, { 17963, 10, -4 }, { 17162, 10, -4 }, { -37623, 10, -4 }, { -39389, 10, -4 }, { -34483, 10, -4 }, { 14943, 10, -4 }, { 358, 10, -3 }, { -10402, 10, -4 }, { -9298, 10, -4 }, { 22832, 10, -4 }, { 26132, 10, -4 }, { 27787, 10, -4 }, { 21269, 10, -4 }, { 31037, 10, -4 }, { 24171, 10, -4 }, { -15933, 10, -4 }, { 22513, 10, -4 } }, z { { -585, 10, -3 }, { -2991, 10, -4 }, { -1395, 10, -4 }, { 6014, 10, -4 }, { 1872, 10, -4 }, { 615, 10, -4 }, { 31, 10, -3 }, { 2265, 10, -4 }, { -394, 10, -4 }, { 2615, 10, -4 }, { 2278, 10, -4 }, { 372, 10, -4 }, { 6207, 10, -4 }, { -3311, 10, -4 }, { 102, 10, -3 }, { -1046, 10, -4 }, { -1011, 10, -4 }, { 899, 10, -4 }, { 242, 10, -4 }, { -2453, 10, -4 }, { 4414, 10, -4 }, { -9063, 10, -4 }, { -2352, 10, -4 }, { 743, 10, -4 }, { -283, 10, -3 }, { 5353, 10, -4 }, { -3367, 10, -4 }, { 7215, 10, -4 }, { 5322, 10, -4 }, { -2624, 10, -4 }, { -142, 10, -3 }, { 7991, 10, -4 }, { 15597, 10, -4 }, { -8093, 10, -4 }, { 5526, 10, -4 }, { -1061, 10, -3 }, { 3966, 10, -4 }, { -5792, 10, -4 }, { -398, 10, -3 }, { 5632, 10, -4 }, { 13278, 10, -4 }, { 6919, 10, -4 }, { -3647, 10, -4 }, { -11163, 10, -4 }, { -2662, 10, -4 }, { -18633, 10, -4 }, { -7501, 10, -4 }, { -961, 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 "005095D000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 541233, 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 { 50866, 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 18040434378862734219", "106641 1 7853572405489288770", "10674148 151 18113615707880412696", "11135609 99 10015569623981669817", "11315181 36 17418099861742912659", "11408170 132 18337114570799772444", "11410812 94 14404914548877375523", "125118 31 18261956358002563572", "12758862 11 18202560713298123041", "13530399 1 17822300136698926972", "13726171 33 17972876965965203641", "13885169 127 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18409446973618848845", "9663363 56 17346878954411681048", "9980921 7 17895467044117933413" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 3729, 10, -2 }, { 238, 10, -2 }, { 71, 10, -2 }, { 1781, 10, -2 }, { 57, 10, -2 }, { 1, 10, -2 }, { -2021, 10, -2 }, { 257, 10, -2 }, { -386, 10, -2 }, { 25, 10, -2 }, { -17, 10, -2 }, { -9, 10, -2 }, { 132, 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 { 933957, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2767, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 4, 7, 3, 38, 1, 14, 21, 6, 28, 30, 20, 10, 13, 41, 15, 42, 24, 33, 9, 16, 40, 35, 17, 19, 5, 31, 44, 25, 45, 34, 12, 39, 32, 11, 8, 27, 29, 18, 23, 22, 26, 37, 36, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.65", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.14", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.12", "2 -0.65", "20 -0.12", "21 0.14", "22 0.14", "23 0.71", "24 0.71", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "47 0.5", "48 0.5", "5 -0.14", "6 -0.14", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 1 acceptor", "1 13 hydrophobe", "1 14 hydrophobe", "1 2 acceptor", "1 21 hydrophobe", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 1 3 23 anion", "3 2 4 24 anion" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 7, bond-chiral-def 7, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }