PC-Compounds ::= { { id { id cid 19679687 }, 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 }, element { s, s, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 13, 15, 17, 22, 16, 19, 16, 15, 17, 35, 17, 18, 36, 9, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 14, 13, 33, 34, 15, 16, 20, 37, 38, 21, 39, 40, 22, 23, 41, 42, 43, 24, 25, 44, 26, 45, 26, 46, 47 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 372, 10, -4 }, { -4764, 10, -4 }, { -4181, 10, -3 }, { 3351, 10, -3 }, { 45885, 10, -4 }, { 8769, 10, -4 }, { -14345, 10, -4 }, { 30954, 10, -4 }, { 33726, 10, -4 }, { 16289, 10, -4 }, { 23057, 10, -4 }, { 6657, 10, -4 }, { 1072, 10, -3 }, { 23873, 10, -4 }, { 1224, 10, -3 }, { 35309, 10, -4 }, { -3648, 10, -4 }, { -28046, 10, -4 }, { 44494, 10, -4 }, { -37174, 10, -4 }, { 40624, 10, -4 }, { -43661, 10, -4 }, { -39157, 10, -4 }, { -52132, 10, -4 }, { -47628, 10, -4 }, { -54113, 10, -4 }, { 3757, 10, -3 }, { 33295, 10, -4 }, { 43526, 10, -4 }, { 34226, 10, -4 }, { 1403, 10, -3 }, { 14717, 10, -4 }, { -3565, 10, -4 }, { 6868, 10, -4 }, { 16621, 10, -4 }, { -12366, 10, -4 }, { -31494, 10, -4 }, { -28156, 10, -4 }, { 46878, 10, -4 }, { 53223, 10, -4 }, { 48807, 10, -4 }, { 38013, 10, -4 }, { 31784, 10, -4 }, { -34143, 10, -4 }, { -57178, 10, -4 }, { -49166, 10, -4 }, { -60705, 10, -4 } }, y { { 8216, 10, -4 }, { -39294, 10, -4 }, { -4347, 10, -4 }, { -18803, 10, -4 }, { -162, 10, -4 }, { -16526, 10, -4 }, { -14833, 10, -4 }, { 40616, 10, -4 }, { 26337, 10, -4 }, { 44617, 10, -4 }, { 16777, 10, -4 }, { 35403, 10, -4 }, { 21084, 10, -4 }, { 253, 10, -3 }, { -337, 10, -3 }, { -517, 10, -3 }, { -2281, 10, -3 }, { -19197, 10, -4 }, { -27059, 10, -4 }, { -7726, 10, -4 }, { -41595, 10, -4 }, { -822, 10, -4 }, { -3972, 10, -4 }, { 9833, 10, -4 }, { 6685, 10, -4 }, { 13587, 10, -4 }, { 47639, 10, -4 }, { 41318, 10, -4 }, { 23276, 10, -4 }, { 26315, 10, -4 }, { 4418, 10, -3 }, { 54987, 10, -4 }, { 37022, 10, -4 }, { 38, 10, -1 }, { -22945, 10, -4 }, { -5174, 10, -4 }, { -24379, 10, -4 }, { -26571, 10, -4 }, { -25058, 10, -4 }, { -24789, 10, -4 }, { -48201, 10, -4 }, { -43688, 10, -4 }, { -43954, 10, -4 }, { -9255, 10, -4 }, { 15209, 10, -4 }, { 9612, 10, -4 }, { 21886, 10, -4 } }, z { { -9355, 10, -4 }, { -8524, 10, -4 }, { -19427, 10, -4 }, { 2681, 10, -4 }, { 7676, 10, -4 }, { -6591, 10, -4 }, { -1661, 10, -4 }, { -1323, 10, -4 }, { 3634, 10, -4 }, { 866, 10, -4 }, { -723, 10, -4 }, { -6789, 10, -4 }, { -5222, 10, -4 }, { -638, 10, -4 }, { -5094, 10, -4 }, { 3582, 10, -4 }, { -5143, 10, -4 }, { 367, 10, -4 }, { 6716, 10, -4 }, { 3611, 10, -4 }, { 5014, 10, -4 }, { -6629, 10, -4 }, { 16898, 10, -4 }, { -358, 10, -3 }, { 19946, 10, -4 }, { 9708, 10, -4 }, { 3871, 10, -4 }, { -12024, 10, -4 }, { -171, 10, -4 }, { 14591, 10, -4 }, { 11599, 10, -4 }, { -231, 10, -3 }, { -3183, 10, -4 }, { -17445, 10, -4 }, { -7342, 10, -4 }, { 686, 10, -4 }, { -8658, 10, -4 }, { 8483, 10, -4 }, { 1722, 10, -3 }, { 498, 10, -4 }, { 8007, 10, -4 }, { -5413, 10, -4 }, { 11031, 10, -4 }, { 24963, 10, -4 }, { -11553, 10, -4 }, { 30292, 10, -4 }, { 12081, 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 "012C49C700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 590964, 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 { 35615, 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 { "11370993 144 18260829306807102381", "12107183 9 18268716022029321713", "12166972 35 18343297055435317555", "12403260 363 18270674385472346327", "12422481 6 17700406984024715430", "12633257 1 18411420622396098045", "12788726 201 17972321716402574754", "13134695 92 18335423439229744270", "13140716 1 18337399326508575771", "13402501 40 18115581527370767749", "13583140 156 18114747139441778043", "13590594 115 18265616472632547176", "14178342 30 17908407401594834954", "14466204 15 18267020557618565841", "14790565 3 17758120684902121852", "15042514 8 17832702375463688442", "15081414 286 18410294683961234562", "15475509 8 17986416450373657492", "1601671 61 18410862079221339422", "16087824 20 18193839245238210876", "20715895 44 18341899537686636873", "20739085 24 18340775836301655566", "21033648 29 17240469322228130309", "21478907 32 18048312246120475154", "21864079 5 18200328739575727561", "22849341 161 18339089181169491602", "345986 75 17679851618696906442", "474 4 18343024380952045599", "5104073 3 18335423529767014377", "6328613 192 18269281312919578764", "79837 15 17327457429309117016", "9981440 41 17760924447572166472" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51379, 10, -2 }, { 1097, 10, -2 }, { 568, 10, -2 }, { 124, 10, -2 }, { 1044, 10, -2 }, { 95, 10, -2 }, { -18, 10, -2 }, { -46, 10, -2 }, { -375, 10, -2 }, { -806, 10, -2 }, { 4, 10, -1 }, { 154, 10, -2 }, { -11, 10, -2 }, { -131, 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 { 1066943, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2953, 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, 40, 55, 62, 51, 85, 115, 53, 81, 126, 120, 119, 69, 130, 64, 95, 79, 74, 139, 111, 54, 107, 93, 86, 52, 104, 147, 133, 43, 60, 124, 131, 3, 106, 34, 36, 44, 125, 128, 118, 28, 65, 56, 48, 24, 15, 76, 12, 136, 17, 100, 96, 41, 47, 67, 2, 90, 129, 38, 98, 108, 127, 102, 140, 59, 29, 134, 18, 70, 113, 143, 103, 68, 75, 117, 63, 11, 32, 137, 122, 39, 71, 46, 31, 10, 110, 82, 92, 89, 16, 138, 23, 22, 83, 135, 57, 145, 146, 84, 72, 45, 33, 37, 66, 61, 26, 13, 116, 141, 9, 109, 87, 88, 112, 30, 6, 14, 27, 8, 91, 80, 121, 114, 78, 5, 99, 97, 35, 142, 25, 148, 21, 144, 4, 123, 73, 94, 19, 105, 50, 42, 58, 132, 7, 49, 77, 20, 101 } } } } }, 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 -0.08", "11 -0.18", "12 0.18", "13 -0.14", "14 -0.09", "15 0.1", "16 0.81", "17 0.5", "18 0.44", "19 0.28", "2 -0.38", "20 -0.14", "22 0.19", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.19", "35 0.37", "36 0.37", "4 -0.43", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.49", "7 -0.73", "9 0.18" } }, { 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 { 88, 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 { "7", "1 2 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 1 11 13 14 15 rings", "6 20 22 23 24 25 26 rings", "6 8 9 10 11 12 13 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 7 } } }