PC-Compounds ::= { { id { id cid 56847357 }, 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 }, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 23, 23, 24 }, aid2 { 5, 6, 16, 51, 22, 54, 22, 6, 7, 25, 8, 26, 9, 27, 28, 10, 29, 30, 31, 32, 33, 11, 34, 12, 35, 15, 36, 37, 14, 16, 38, 39, 17, 40, 41, 18, 43, 19, 42, 22, 44, 45, 20, 47, 21, 46, 23, 48, 49, 24, 50, 24, 52, 53 }, order { single, single, single, single, single, single, double, single, 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, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 25, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 8, below 26, parity any, type tetrahedral }, tetrahedral { center 16, above 2, top 13, bottom 19, below 42, parity any, type tetrahedral }, planar { left 10, ltop 8, lbottom 34, right 11, rtop 12, rbottom 35, parity same, type planar }, planar { left 15, ltop 12, lbottom 43, right 18, rtop 20, rbottom 47, parity same, type planar }, planar { left 19, ltop 16, lbottom 46, right 21, rtop 50, rbottom 24, parity opposite, type planar }, planar { left 23, ltop 20, lbottom 52, right 24, rtop 21, rbottom 53, 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, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -6314, 10, -4 }, { 32619, 10, -4 }, { 41208, 10, -4 }, { 20548, 10, -4 }, { -5199, 10, -4 }, { -11135, 10, -4 }, { 8704, 10, -4 }, { -25984, 10, -4 }, { 9928, 10, -4 }, { -31382, 10, -4 }, { -33136, 10, -4 }, { -29925, 10, -4 }, { 34834, 10, -4 }, { 2873, 10, -3 }, { -41788, 10, -4 }, { 25349, 10, -4 }, { 38653, 10, -4 }, { -40854, 10, -4 }, { 1349, 10, -3 }, { -27833, 10, -4 }, { 584, 10, -4 }, { 3226, 10, -3 }, { -23133, 10, -4 }, { -10223, 10, -4 }, { -11645, 10, -4 }, { -5478, 10, -4 }, { 12492, 10, -4 }, { 15257, 10, -4 }, { -2874, 10, -3 }, { -31089, 10, -4 }, { 3817, 10, -4 }, { 20327, 10, -4 }, { 6575, 10, -4 }, { -33988, 10, -4 }, { -37235, 10, -4 }, { -21079, 10, -4 }, { -27159, 10, -4 }, { 43759, 10, -4 }, { 38516, 10, -4 }, { 24783, 10, -4 }, { 20169, 10, -4 }, { 21977, 10, -4 }, { -51725, 10, -4 }, { 42456, 10, -4 }, { 47046, 10, -4 }, { 15948, 10, -4 }, { -50001, 10, -4 }, { -20568, 10, -4 }, { -2952, 10, -3 }, { -1597, 10, -4 }, { 26373, 10, -4 }, { -30609, 10, -4 }, { -7706, 10, -4 }, { 37118, 10, -4 } }, y { { -32946, 10, -4 }, { 40869, 10, -4 }, { -29289, 10, -4 }, { -20122, 10, -4 }, { -26495, 10, -4 }, { -19476, 10, -4 }, { -23736, 10, -4 }, { -18062, 10, -4 }, { -11501, 10, -4 }, { -23072, 10, -4 }, { -15327, 10, -4 }, { -671, 10, -4 }, { 17401, 10, -4 }, { 475, 10, -3 }, { 7679, 10, -4 }, { 29459, 10, -4 }, { -6816, 10, -4 }, { 19848, 10, -4 }, { 26482, 10, -4 }, { 26643, 10, -4 }, { 26508, 10, -4 }, { -1913, 10, -3 }, { 2351, 10, -3 }, { 23494, 10, -4 }, { -29856, 10, -4 }, { -11785, 10, -4 }, { -32454, 10, -4 }, { -22462, 10, -4 }, { -7618, 10, -4 }, { -23654, 10, -4 }, { -12519, 10, -4 }, { -9976, 10, -4 }, { -2521, 10, -4 }, { -33604, 10, -4 }, { -19801, 10, -4 }, { 1469, 10, -4 }, { 1793, 10, -4 }, { 20233, 10, -4 }, { 15172, 10, -4 }, { 7148, 10, -4 }, { 1453, 10, -4 }, { 31666, 10, -4 }, { 3818, 10, -4 }, { -9443, 10, -4 }, { -3852, 10, -4 }, { 2413, 10, -3 }, { 25194, 10, -4 }, { 24158, 10, -4 }, { 37461, 10, -4 }, { 29034, 10, -4 }, { 48304, 10, -4 }, { 21517, 10, -4 }, { 21241, 10, -4 }, { -37329, 10, -4 } }, z { { 762, 10, -3 }, { 2972, 10, -4 }, { -16479, 10, -4 }, { -1868, 10, -3 }, { 20372, 10, -4 }, { 8504, 10, -4 }, { 2467, 10, -3 }, { 7006, 10, -4 }, { 33454, 10, -4 }, { -6084, 10, -4 }, { -16895, 10, -4 }, { -17273, 10, -4 }, { -1948, 10, -4 }, { -812, 10, -3 }, { -13425, 10, -4 }, { -1486, 10, -4 }, { -9293, 10, -4 }, { -7853, 10, -4 }, { 7375, 10, -4 }, { -4769, 10, -4 }, { 368, 10, -3 }, { -15297, 10, -4 }, { 9146, 10, -4 }, { 12802, 10, -4 }, { 28377, 10, -4 }, { 3421, 10, -4 }, { 3013, 10, -3 }, { 1596, 10, -3 }, { 8796, 10, -4 }, { 14957, 10, -4 }, { 42483, 10, -4 }, { 36507, 10, -4 }, { 28162, 10, -4 }, { -671, 10, -3 }, { -25915, 10, -4 }, { -11207, 10, -4 }, { -27603, 10, -4 }, { -7688, 10, -4 }, { 8158, 10, -4 }, { -18076, 10, -4 }, { -2103, 10, -4 }, { -11685, 10, -4 }, { -15585, 10, -4 }, { 639, 10, -4 }, { -15677, 10, -4 }, { 17728, 10, -4 }, { -5411, 10, -4 }, { -12548, 10, -4 }, { -5519, 10, -4 }, { -6631, 10, -4 }, { 3521, 10, -4 }, { 16794, 10, -4 }, { 2313, 10, -3 }, { -20334, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03636BFD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 236415, 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 { 3558, 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 { "10764073 3 17834440828112225401", "10816530 90 18125692671139238429", "13165054 60 13274009957405373356", "13402501 40 17760647366499934203", "14251740 79 17899125293841033872", "14251757 17 18409452522009226443", "14251757 5 16957874170006030209", "18336668 15 17026814275354577282", "19930381 70 17983298419611944887", "20465049 17 18264496079211504733", "35225 105 17178620637376701559", "474144 1 17465940458823021465", "5282940 2 18116129139673935697", "58250162 1 17907283356586187595" } }, { 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 }, { 782, 10, -2 }, { 542, 10, -2 }, { 25, 10, -1 }, { 53, 10, -2 }, { 138, 10, -2 }, { 132, 10, -2 }, { 125, 10, -2 }, { -556, 10, -2 }, { 178, 10, -2 }, { 13, 10, -1 }, { 76, 10, -2 }, { -236, 10, -2 }, { 114, 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 { 910015, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2836, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 24, 14, 79, 64, 127, 42, 7, 121, 117, 106, 29, 41, 102, 73, 113, 63, 105, 119, 88, 16, 89, 62, 23, 71, 85, 21, 96, 116, 50, 37, 84, 70, 47, 122, 81, 80, 32, 100, 56, 53, 39, 118, 67, 92, 83, 125, 20, 6, 57, 115, 38, 78, 18, 126, 76, 12, 120, 95, 87, 109, 49, 66, 19, 65, 68, 111, 112, 108, 45, 101, 33, 114, 10, 52, 2, 74, 44, 26, 86, 124, 13, 40, 123, 30, 34, 93, 27, 31, 99, 90, 82, 59, 104, 22, 11, 15, 129, 9, 98, 35, 54, 128, 60, 8, 46, 51, 69, 94, 48, 72, 130, 97, 17, 5, 58, 107, 3, 43, 131, 103, 77, 25, 75, 36, 4, 55, 91, 61, 110 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.3", "10 -0.29", "11 -0.29", "12 0.28", "15 -0.29", "16 0.42", "17 0.06", "18 -0.29", "19 -0.29", "2 -0.68", "20 0.28", "21 -0.15", "22 0.66", "23 -0.29", "24 -0.15", "25 0.1", "26 0.1", "3 -0.65", "34 0.15", "35 0.15", "4 -0.57", "43 0.15", "46 0.15", "47 0.15", "5 -0.05", "50 0.15", "51 0.4", "52 0.15", "53 0.15", "54 0.5", "6 -0.05", "7 0.09", "8 0.23" } }, { 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 { 136, 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 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 9 hydrophobe", "3 3 4 22 anion" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }