PC-Compounds ::= { { id { id cid 14759316 }, 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 }, element { s, s, o, o, o, o, o, n, 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, 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, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32, 34, 34, 35, 35 }, aid2 { 2, 34, 35, 21, 22, 23, 29, 33, 13, 21, 43, 15, 23, 47, 17, 29, 52, 22, 25, 54, 26, 33, 72, 14, 22, 36, 19, 24, 37, 16, 21, 38, 18, 39, 40, 20, 23, 41, 27, 28, 42, 30, 44, 45, 31, 32, 46, 48, 49, 50, 33, 34, 51, 29, 35, 53, 55, 56, 57, 58, 59, 60, 67, 68, 69, 61, 62, 63, 64, 65, 66, 70, 71, 73, 74 }, order { single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 8, top 14, bottom 22, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 24, bottom 19, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 9, top 21, bottom 16, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 10, top 20, bottom 23, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 11, top 33, bottom 34, below 51, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 12, top 29, bottom 35, below 53, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 31917, 10, -4 }, { 16643, 10, -4 }, { 3258, 10, -4 }, { 24973, 10, -4 }, { -22072, 10, -4 }, { -17284, 10, -4 }, { 11412, 10, -4 }, { 12278, 10, -4 }, { -21251, 10, -4 }, { -23227, 10, -4 }, { 28543, 10, -4 }, { 6109, 10, -4 }, { 25927, 10, -4 }, { 35979, 10, -4 }, { -11533, 10, -4 }, { -14704, 10, -4 }, { -33201, 10, -4 }, { -28526, 10, -4 }, { 34908, 10, -4 }, { -44603, 10, -4 }, { 1927, 10, -4 }, { 2662, 10, -3 }, { -25317, 10, -4 }, { 50131, 10, -4 }, { 28408, 10, -4 }, { -4083, 10, -4 }, { -39871, 10, -4 }, { -28867, 10, -4 }, { -15634, 10, -4 }, { 45078, 10, -4 }, { -54154, 10, -4 }, { -52194, 10, -4 }, { 14223, 10, -4 }, { 36873, 10, -4 }, { 1316, 10, -4 }, { 27663, 10, -4 }, { 33778, 10, -4 }, { -11277, 10, -4 }, { -6937, 10, -4 }, { -14291, 10, -4 }, { -3694, 10, -3 }, { -30021, 10, -4 }, { 10179, 10, -4 }, { 24904, 10, -4 }, { 36091, 10, -4 }, { -40636, 10, -4 }, { -23547, 10, -4 }, { 50951, 10, -4 }, { 57446, 10, -4 }, { 53169, 10, -4 }, { 325, 10, -2 }, { -2073, 10, -3 }, { -7166, 10, -4 }, { 29393, 10, -4 }, { -41505, 10, -4 }, { -38711, 10, -4 }, { -49272, 10, -4 }, { -38173, 10, -4 }, { -20557, 10, -4 }, { -28394, 10, -4 }, { -62683, 10, -4 }, { -4929, 10, -3 }, { -58085, 10, -4 }, { -45708, 10, -4 }, { -56347, 10, -4 }, { -60502, 10, -4 }, { 42831, 10, -4 }, { 55241, 10, -4 }, { 44827, 10, -4 }, { 47163, 10, -4 }, { 37295, 10, -4 }, { 8881, 10, -4 }, { -6335, 10, -4 }, { 3225, 10, -4 } }, y { { 35114, 10, -4 }, { 49008, 10, -4 }, { -8182, 10, -4 }, { -4878, 10, -4 }, { -5835, 10, -4 }, { 17999, 10, -4 }, { 34529, 10, -4 }, { -20953, 10, -4 }, { -11664, 10, -4 }, { 19011, 10, -4 }, { 7949, 10, -4 }, { 22711, 10, -4 }, { -16031, 10, -4 }, { -26617, 10, -4 }, { -22411, 10, -4 }, { -33954, 10, -4 }, { 8403, 10, -4 }, { -40278, 10, -4 }, { -38969, 10, -4 }, { 1138, 10, -3 }, { -16242, 10, -4 }, { -3954, 10, -4 }, { -3888, 10, -4 }, { -20732, 10, -4 }, { 20951, 10, -4 }, { 31691, 10, -4 }, { -30086, 10, -4 }, { -46882, 10, -4 }, { 22481, 10, -4 }, { -49859, 10, -4 }, { -527, 10, -4 }, { 23945, 10, -4 }, { 2618, 10, -3 }, { 31301, 10, -4 }, { 39287, 10, -4 }, { -13034, 10, -4 }, { -29879, 10, -4 }, { -25719, 10, -4 }, { -41662, 10, -4 }, { -30491, 10, -4 }, { 7168, 10, -4 }, { -48036, 10, -4 }, { -27353, 10, -4 }, { -43369, 10, -4 }, { -35967, 10, -4 }, { 1324, 10, -3 }, { -8559, 10, -4 }, { -12014, 10, -4 }, { -27984, 10, -4 }, { -17684, 10, -4 }, { 19627, 10, -4 }, { 22918, 10, -4 }, { 38754, 10, -4 }, { 7799, 10, -4 }, { -24327, 10, -4 }, { -23519, 10, -4 }, { -35532, 10, -4 }, { -52532, 10, -4 }, { -53913, 10, -4 }, { -3959, 10, -3 }, { 1887, 10, -4 }, { -9328, 10, -4 }, { -3266, 10, -4 }, { 32765, 10, -4 }, { 22824, 10, -4 }, { 25977, 10, -4 }, { -58836, 10, -4 }, { -4676, 10, -3 }, { -52591, 10, -4 }, { 27571, 10, -4 }, { 40743, 10, -4 }, { 14945, 10, -4 }, { 46365, 10, -4 }, { 32578, 10, -4 } }, z { { 15829, 10, -4 }, { 14148, 10, -4 }, { 1576, 10, -3 }, { -21579, 10, -4 }, { -18213, 10, -4 }, { 19978, 10, -4 }, { -19262, 10, -4 }, { -1388, 10, -4 }, { 4255, 10, -4 }, { -2461, 10, -4 }, { -2558, 10, -4 }, { 1, 10, -4 }, { -176, 10, -4 }, { -4432, 10, -4 }, { 2955, 10, -4 }, { 12317, 10, -4 }, { -218, 10, -3 }, { 9868, 10, -4 }, { 4736, 10, -4 }, { -1178, 10, -3 }, { 6564, 10, -4 }, { -9425, 10, -4 }, { -651, 10, -3 }, { -4482, 10, -4 }, { -9117, 10, -4 }, { 5015, 10, -4 }, { 11002, 10, -4 }, { -3935, 10, -4 }, { 8654, 10, -4 }, { 1635, 10, -4 }, { -1274, 10, -3 }, { -7483, 10, -4 }, { -10675, 10, -4 }, { -1525, 10, -4 }, { 17202, 10, -4 }, { 10227, 10, -4 }, { -14694, 10, -4 }, { -7477, 10, -4 }, { 11436, 10, -4 }, { 22739, 10, -4 }, { 8051, 10, -4 }, { 1748, 10, -3 }, { -8995, 10, -4 }, { 3834, 10, -4 }, { 15223, 10, -4 }, { -21855, 10, -4 }, { 13653, 10, -4 }, { -11046, 10, -4 }, { -818, 10, -3 }, { 5591, 10, -4 }, { -19207, 10, -4 }, { -11505, 10, -4 }, { -2778, 10, -4 }, { 7563, 10, -4 }, { 1876, 10, -4 }, { 19677, 10, -4 }, { 12584, 10, -4 }, { -5176, 10, -4 }, { -5128, 10, -4 }, { -12082, 10, -4 }, { -19179, 10, -4 }, { -17053, 10, -4 }, { -2888, 10, -4 }, { -7525, 10, -4 }, { 2591, 10, -4 }, { -14328, 10, -4 }, { 7491, 10, -4 }, { 4232, 10, -4 }, { -896, 10, -3 }, { -908, 10, -4 }, { -7073, 10, -4 }, { 5938, 10, -4 }, { 20596, 10, -4 }, { 25661, 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 "00E1359400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 887872, 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 { 7106, 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 { "10290309 65 17835801177188299280", "1100329 8 18338520716567707033", "12166972 35 17897452696226357663", "12788726 201 18053390898924459990", "14068700 675 18055059965669622516", "14784336 7 18192981626374449507", "15439362 3 18408595951028457541", "15968369 26 18123437679363576073", "16728300 4 17538806529516143058", "19930381 70 17978518855208116274", "20028762 73 17619062833353788270", "20600515 1 18046034152248082914", "20775438 99 17908669021207197503", "23559900 14 18411131437879614770", "463206 1 18412267203152262829", "57527295 17 17987789843534610453" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67373, 10, -2 }, { 922, 10, -2 }, { 811, 10, -2 }, { 165, 10, -2 }, { 482, 10, -2 }, { 33, 10, -1 }, { -2, 10, -2 }, { 305, 10, -2 }, { -219, 10, -2 }, { -533, 10, -2 }, { 264, 10, -2 }, { 9, 10, -2 }, { -1, 10, 0 }, { 215, 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 { 1333545, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4029, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 11, 7, 8, 9, 2, 10, 4, 5, 6 } } } } }, 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 -0.23", "10 -0.73", "11 -0.73", "12 -0.73", "13 0.36", "15 0.36", "17 0.36", "2 -0.23", "21 0.57", "22 0.57", "23 0.57", "25 0.36", "26 0.36", "29 0.57", "3 -0.57", "33 0.57", "34 0.23", "35 0.23", "4 -0.57", "43 0.37", "47 0.37", "5 -0.57", "52 0.37", "54 0.37", "6 -0.57", "7 -0.57", "72 0.37", "8 -0.73", "9 -0.73" } }, { 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 { 74, 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 donor", "1 11 donor", "1 12 donor", "1 24 hydrophobe", "1 3 acceptor", "1 30 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "3 18 27 28 hydrophobe", "3 20 31 32 hydrophobe" } } }, count { heavy-atom 35, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 32 } } }