PC-Compounds ::= { { id { id cid 56926463 }, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 37 }, aid2 { 22, 28, 12, 15, 20, 11, 12, 19, 9, 16, 43, 13, 15, 50, 20, 23, 68, 10, 12, 38, 14, 39, 40, 15, 18, 41, 17, 20, 42, 25, 44, 45, 22, 46, 47, 26, 48, 49, 51, 52, 53, 54, 55, 56, 23, 24, 57, 58, 59, 60, 61, 62, 27, 63, 64, 65, 66, 67, 30, 31, 28, 29, 32, 33, 69, 35, 70, 36, 71, 34, 72, 34, 73, 74, 37, 75, 37, 76, 77 }, order { single, single, double, 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, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 12, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 15, bottom 18, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 20, bottom 17, below 42, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { -35736, 10, -4 }, { -10223, 10, -4 }, { 10511, 10, -4 }, { 11611, 10, -4 }, { -1982, 10, -4 }, { -30636, 10, -4 }, { 24376, 10, -4 }, { 1594, 10, -3 }, { -26667, 10, -4 }, { -35691, 10, -4 }, { 11999, 10, -4 }, { -12282, 10, -4 }, { 27612, 10, -4 }, { -33899, 10, -4 }, { 15784, 10, -4 }, { -41614, 10, -4 }, { 41735, 10, -4 }, { 21281, 10, -4 }, { -4462, 10, -4 }, { 17416, 10, -4 }, { -4481, 10, -4 }, { -46093, 10, -4 }, { 7117, 10, -4 }, { -14511, 10, -4 }, { -43043, 10, -4 }, { 5206, 10, -3 }, { -27143, 10, -4 }, { -37743, 10, -4 }, { -28582, 10, -4 }, { 57585, 10, -4 }, { 56099, 10, -4 }, { -49441, 10, -4 }, { -40232, 10, -4 }, { -50661, 10, -4 }, { 67148, 10, -4 }, { 65661, 10, -4 }, { 71187, 10, -4 }, { -27027, 10, -4 }, { -46225, 10, -4 }, { -33894, 10, -4 }, { 12285, 10, -4 }, { 26341, 10, -4 }, { -33155, 10, -4 }, { -23509, 10, -4 }, { -36124, 10, -4 }, { -38238, 10, -4 }, { -50205, 10, -4 }, { 43902, 10, -4 }, { 42868, 10, -4 }, { 277, 10, -2 }, { 21618, 10, -4 }, { 31516, 10, -4 }, { 17959, 10, -4 }, { 4455, 10, -4 }, { -12409, 10, -4 }, { -7463, 10, -4 }, { -472, 10, -4 }, { -9659, 10, -4 }, { -4843, 10, -3 }, { -55081, 10, -4 }, { 1325, 10, -3 }, { 3395, 10, -4 }, { -9495, 10, -4 }, { -1752, 10, -3 }, { -5356, 10, -3 }, { -41636, 10, -4 }, { -40882, 10, -4 }, { 21452, 10, -4 }, { -20684, 10, -4 }, { 54529, 10, -4 }, { 51849, 10, -4 }, { -57854, 10, -4 }, { -4114, 10, -3 }, { -59754, 10, -4 }, { 71448, 10, -4 }, { 68801, 10, -4 }, { 78631, 10, -4 } }, y { { -11955, 10, -4 }, { 35366, 10, -4 }, { 7916, 10, -4 }, { -7999, 10, -4 }, { 27968, 10, -4 }, { 16506, 10, -4 }, { 7879, 10, -4 }, { -2682, 10, -3 }, { 3008, 10, -3 }, { 40618, 10, -4 }, { 28361, 10, -4 }, { 3155, 10, -3 }, { -6302, 10, -4 }, { 54209, 10, -4 }, { 13852, 10, -4 }, { 11254, 10, -4 }, { -8872, 10, -4 }, { 36464, 10, -4 }, { 23388, 10, -4 }, { -13483, 10, -4 }, { -40678, 10, -4 }, { -232, 10, -3 }, { -35929, 10, -4 }, { -29524, 10, -4 }, { 64618, 10, -4 }, { -6053, 10, -4 }, { -33776, 10, -4 }, { -24559, 10, -4 }, { -46684, 10, -4 }, { 6703, 10, -4 }, { -16203, 10, -4 }, { -28533, 10, -4 }, { -50483, 10, -4 }, { -41436, 10, -4 }, { 9312, 10, -4 }, { -13596, 10, -4 }, { -838, 10, -4 }, { 3129, 10, -3 }, { 37757, 10, -4 }, { 4144, 10, -3 }, { 33366, 10, -4 }, { -9857, 10, -4 }, { 16299, 10, -4 }, { 57568, 10, -4 }, { 53495, 10, -4 }, { 10081, 10, -4 }, { 18036, 10, -4 }, { -2915, 10, -4 }, { -19315, 10, -4 }, { 1312, 10, -3 }, { 32771, 10, -4 }, { 3632, 10, -3 }, { 46895, 10, -4 }, { 18864, 10, -4 }, { 15894, 10, -4 }, { 32003, 10, -4 }, { -45004, 10, -4 }, { -4871, 10, -3 }, { -1375, 10, -4 }, { -5437, 10, -4 }, { -44535, 10, -4 }, { -31267, 10, -4 }, { -21927, 10, -4 }, { -24748, 10, -4 }, { 61777, 10, -4 }, { 74315, 10, -4 }, { 65841, 10, -4 }, { -30599, 10, -4 }, { -54088, 10, -4 }, { 14699, 10, -4 }, { -26176, 10, -4 }, { -21812, 10, -4 }, { -60522, 10, -4 }, { -44391, 10, -4 }, { 19245, 10, -4 }, { -21496, 10, -4 }, { 1192, 10, -4 } }, z { { -2237, 10, -4 }, { 15344, 10, -4 }, { 12133, 10, -4 }, { -24037, 10, -4 }, { -5088, 10, -4 }, { 253, 10, -3 }, { -6351, 10, -4 }, { -11198, 10, -4 }, { -1325, 10, -4 }, { 5149, 10, -4 }, { -39, 10, -3 }, { 3776, 10, -4 }, { -5903, 10, -4 }, { -1498, 10, -4 }, { 2695, 10, -4 }, { -5578, 10, -4 }, { -10937, 10, -4 }, { -9379, 10, -4 }, { -18776, 10, -4 }, { -14691, 10, -4 }, { -9521, 10, -4 }, { -124, 10, -4 }, { -18257, 10, -4 }, { -6139, 10, -4 }, { 4762, 10, -4 }, { -341, 10, -4 }, { 1199, 10, -4 }, { 2909, 10, -4 }, { 6589, 10, -4 }, { 799, 10, -4 }, { 8332, 10, -4 }, { 956, 10, -3 }, { 13255, 10, -4 }, { 14693, 10, -4 }, { 10614, 10, -4 }, { 18146, 10, -4 }, { 19287, 10, -4 }, { -12189, 10, -4 }, { 4059, 10, -4 }, { 1594, 10, -3 }, { 9377, 10, -4 }, { 4402, 10, -4 }, { 12409, 10, -4 }, { -557, 10, -4 }, { -12209, 10, -4 }, { -15938, 10, -4 }, { -5445, 10, -4 }, { -19909, 10, -4 }, { -14147, 10, -4 }, { -1437, 10, -3 }, { -19669, 10, -4 }, { -548, 10, -3 }, { -9828, 10, -4 }, { -2315, 10, -3 }, { -1888, 10, -3 }, { -2481, 10, -3 }, { -269, 10, -4 }, { -14913, 10, -4 }, { 10557, 10, -4 }, { -5584, 10, -4 }, { -21135, 10, -4 }, { -27438, 10, -4 }, { -16, 10, -4 }, { -15554, 10, -4 }, { 3684, 10, -4 }, { -116, 10, -4 }, { 15424, 10, -4 }, { -3547, 10, -4 }, { 5715, 10, -4 }, { -5898, 10, -4 }, { 756, 10, -3 }, { 10943, 10, -4 }, { 17298, 10, -4 }, { 19846, 10, -4 }, { 11502, 10, -4 }, { 24904, 10, -4 }, { 2693, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0364A0FF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 915026, 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 { 55821, 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 { "10074138 170 18194656234676411482", "10939801 23 18194683894397587980", "11093857 5 18269006301393362500", "11828532 37 17681279081602081907", "12107698 1 18190460665223668723", "12202916 173 18271795810160131351", "12422481 6 17986381399256447514", "13560911 43 18119538875160346682", "14017579 89 17768534889398558928", "14466204 15 18411135879034398534", "14659021 117 18410004451488451969", "14725015 67 18412257368130641035", "15264996 151 17974292324316455051", "15400415 2 17977388226600972020", "15475509 84 18264771137370035814", "16993438 75 18341886368783825943", "20764821 26 18268443497775011831", "21792964 463 17823990137758021452", "23845131 108 18123749751665626308", "354706 109 18125974141035556288", "3552219 110 18042404819911739452", "3882209 13 18054202587540106471", "45266715 3 17906434551534024765", "5776283 40 17547028328907095590", "9961470 85 17979355261529167571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71804, 10, -2 }, { 1439, 10, -2 }, { 916, 10, -2 }, { 164, 10, -2 }, { 2116, 10, -2 }, { 578, 10, -2 }, { -21, 10, -2 }, { -459, 10, -2 }, { 857, 10, -2 }, { -19, 10, 0 }, { 143, 10, -2 }, { 137, 10, -2 }, { -87, 10, -2 }, { 127, 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 { 1477646, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4082, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 24, 19, 16, 4, 5, 7, 30, 25, 27, 26, 22, 6, 11, 18, 29, 8, 3, 9, 20, 17, 10, 28, 14, 13, 21, 15, 12, 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 { "44", "1 -0.36", "11 0.36", "12 0.57", "13 0.36", "15 0.57", "16 0.27", "17 0.14", "19 0.3", "2 -0.57", "20 0.57", "22 0.28", "23 0.3", "24 0.14", "26 -0.14", "27 -0.14", "28 0.08", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.57", "43 0.36", "5 -0.66", "50 0.37", "6 -0.9", "68 0.37", "69 0.15", "7 -0.73", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "77 0.15", "8 -0.73", "9 0.33" } }, { 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 { 66, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 6 donor", "1 7 donor", "1 8 donor", "6 26 30 31 35 36 37 rings", "6 27 28 29 32 33 34 rings" } } }, count { heavy-atom 37, 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 18 } } }