PC-Compounds ::= { { id { id cid 59755709 }, 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, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 17, 18, 19, 19, 20, 20, 21 }, aid2 { 10, 48, 13, 13, 5, 6, 22, 23, 7, 24, 25, 8, 26, 27, 13, 28, 29, 9, 30, 11, 31, 12, 15, 32, 14, 33, 34, 16, 35, 36, 18, 38, 19, 37, 39, 40, 41, 18, 20, 42, 43, 44, 21, 45, 21, 46, 47 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single } }, stereo { tetrahedral { center 10, above 1, top 12, bottom 15, below 32, parity any, type tetrahedral }, planar { left 8, ltop 6, lbottom 30, right 9, rtop 11, rbottom 31, parity same, type planar }, planar { left 14, ltop 11, lbottom 38, right 18, rtop 17, rbottom 44, parity same, type planar }, planar { left 15, ltop 10, lbottom 37, right 19, rtop 45, rbottom 21, parity opposite, type planar }, planar { left 20, ltop 17, lbottom 46, right 21, rtop 19, rbottom 47, 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 { { 2817, 10, -3 }, { 41734, 10, -4 }, { 3758, 10, -3 }, { -1201, 10, -4 }, { 12218, 10, -4 }, { -9679, 10, -4 }, { 20736, 10, -4 }, { -1302, 10, -3 }, { -23718, 10, -4 }, { 14557, 10, -4 }, { -33669, 10, -4 }, { 1379, 10, -3 }, { 3469, 10, -3 }, { -40473, 10, -4 }, { 8029, 10, -4 }, { -365, 10, -4 }, { -24343, 10, -4 }, { -36317, 10, -4 }, { -2066, 10, -4 }, { -18373, 10, -4 }, { -8279, 10, -4 }, { 716, 10, -4 }, { -6767, 10, -4 }, { 17728, 10, -4 }, { 10546, 10, -4 }, { -425, 10, -3 }, { -18775, 10, -4 }, { 15404, 10, -4 }, { 2206, 10, -3 }, { -6342, 10, -4 }, { -25427, 10, -4 }, { 9928, 10, -4 }, { -29364, 10, -4 }, { -41459, 10, -4 }, { 18986, 10, -4 }, { 19431, 10, -4 }, { 11979, 10, -4 }, { -49278, 10, -4 }, { -5765, 10, -4 }, { -6033, 10, -4 }, { -38, 10, -4 }, { -27687, 10, -4 }, { -1684, 10, -3 }, { -42183, 10, -4 }, { -5713, 10, -4 }, { -22627, 10, -4 }, { -4579, 10, -4 }, { 28248, 10, -4 } }, y { { -1885, 10, -3 }, { 16568, 10, -4 }, { 10565, 10, -4 }, { 29074, 10, -4 }, { 21957, 10, -4 }, { 29938, 10, -4 }, { 21868, 10, -4 }, { 16506, 10, -4 }, { 9267, 10, -4 }, { -22541, 10, -4 }, { 13694, 10, -4 }, { -35274, 10, -4 }, { 1566, 10, -3 }, { 1994, 10, -4 }, { -24049, 10, -4 }, { -39694, 10, -4 }, { 1049, 10, -4 }, { -3646, 10, -4 }, { -1629, 10, -3 }, { -10018, 10, -4 }, { -17779, 10, -4 }, { 393, 10, -2 }, { 24119, 10, -4 }, { 26934, 10, -4 }, { 11611, 10, -4 }, { 35694, 10, -4 }, { 35707, 10, -4 }, { 16417, 10, -4 }, { 32176, 10, -4 }, { 12541, 10, -4 }, { -19, 10, -3 }, { -14354, 10, -4 }, { 20337, 10, -4 }, { 19564, 10, -4 }, { -43481, 10, -4 }, { -33611, 10, -4 }, { -31825, 10, -4 }, { -2056, 10, -4 }, { -31692, 10, -4 }, { -42496, 10, -4 }, { -48399, 10, -4 }, { 8773, 10, -4 }, { 5892, 10, -4 }, { -11862, 10, -4 }, { -8704, 10, -4 }, { -11856, 10, -4 }, { -25609, 10, -4 }, { -10575, 10, -4 } }, z { { -611, 10, -3 }, { 17207, 10, -4 }, { -4431, 10, -4 }, { -2585, 10, -4 }, { -4687, 10, -4 }, { -15322, 10, -4 }, { 7983, 10, -4 }, { -2115, 10, -3 }, { -17526, 10, -4 }, { -8205, 10, -4 }, { -72, 10, -2 }, { -16749, 10, -4 }, { 6744, 10, -4 }, { -714, 10, -4 }, { 5247, 10, -4 }, { -20294, 10, -4 }, { 18466, 10, -4 }, { 1073, 10, -3 }, { 9481, 10, -4 }, { 26674, 10, -4 }, { 22442, 10, -4 }, { 904, 10, -4 }, { 5415, 10, -4 }, { -12763, 10, -4 }, { -7897, 10, -4 }, { -22926, 10, -4 }, { -13279, 10, -4 }, { 15874, 10, -4 }, { 11506, 10, -4 }, { -28753, 10, -4 }, { -22624, 10, -4 }, { -13854, 10, -4 }, { 343, 10, -4 }, { -12236, 10, -4 }, { -11635, 10, -4 }, { -26015, 10, -4 }, { 11753, 10, -4 }, { -564, 10, -3 }, { -25453, 10, -4 }, { -11364, 10, -4 }, { -26921, 10, -4 }, { 25519, 10, -4 }, { 12225, 10, -4 }, { 14781, 10, -4 }, { 2653, 10, -4 }, { 36509, 10, -4 }, { 29004, 10, -4 }, { -1004, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "038FCCBD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 190029, 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 { 35577, 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 { "11321824 6 16748489824906882273", "12156800 1 16468606828778572771", "12467345 10 14979412668435137172", "13402501 40 18260271832356351360", "19777482 4 17110992193870815355", "19930381 70 18270679745385381255", "20600515 1 17240488047795209541", "20905425 154 17969487247865066489", "21141583 151 17472140579059001379", "238918 7 18409158922719602016", "328310 18 16532626571969777838", "35225 105 16765383760505602045", "5283178 26 18191605226594211064", "84936 31 18200334168256199323" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41456, 10, -2 }, { 604, 10, -2 }, { 488, 10, -2 }, { 258, 10, -2 }, { 43, 10, -2 }, { 199, 10, -2 }, { -44, 10, -2 }, { -252, 10, -2 }, { -131, 10, -2 }, { 325, 10, -2 }, { 259, 10, -2 }, { -94, 10, -2 }, { 121, 10, -2 }, { 297, 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 { 78916, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2525, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 90, 11, 51, 122, 80, 92, 66, 55, 15, 102, 12, 127, 61, 91, 41, 105, 16, 53, 103, 29, 46, 104, 21, 130, 14, 106, 64, 101, 89, 131, 82, 25, 125, 94, 34, 87, 3, 18, 28, 115, 13, 77, 100, 107, 97, 116, 39, 99, 47, 85, 32, 117, 108, 26, 96, 118, 109, 31, 56, 7, 112, 57, 69, 123, 71, 40, 17, 70, 78, 10, 5, 36, 52, 67, 42, 6, 4, 113, 124, 73, 24, 23, 110, 84, 45, 126, 33, 50, 48, 88, 30, 62, 44, 19, 59, 27, 111, 121, 120, 49, 86, 22, 128, 35, 132, 68, 20, 37, 93, 72, 98, 79, 81, 43, 38, 58, 8, 75, 63, 83, 60, 119, 9, 2, 129, 76, 114, 65, 95, 54, 74 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.68", "10 0.42", "11 0.28", "13 0.91", "14 -0.29", "15 -0.29", "17 0.28", "18 -0.29", "19 -0.15", "2 -0.9", "20 -0.29", "21 -0.15", "3 -0.9", "30 0.15", "31 0.15", "37 0.15", "38 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.4", "6 0.14", "7 -0.11", "8 -0.29", "9 -0.29" } }, { 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 { 12, 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 { "7", "1 1 acceptor", "1 1 donor", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 13 anion", "5 4 5 6 7 8 hydrophobe" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }