PC-Compounds ::= { { id { id cid 706 }, 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 }, element { p, p, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 5, 7, 8, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 3, 4, 5, 6, 4, 7, 8, 9, 22, 50, 51, 52, 11, 14, 25, 26, 16, 27, 28, 13, 15, 29, 30, 14, 17, 31, 18, 32, 33, 19, 20, 34, 35, 36, 21, 37, 22, 38, 39, 40, 41, 23, 24, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 12, lbottom 17, right 14, rtop 10, rbottom 31, parity any, type planar }, planar { left 16, ltop 11, lbottom 20, right 19, rtop 22, rbottom 38, parity any, 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 }, conformers { { x { { 26343, 10, -4 }, { 46647, 10, -4 }, { 14256, 10, -4 }, { 39693, 10, -4 }, { 24891, 10, -4 }, { 26703, 10, -4 }, { 51546, 10, -4 }, { 60404, 10, -4 }, { 38006, 10, -4 }, { -2907, 10, -3 }, { -15263, 10, -4 }, { -34811, 10, -4 }, { -36533, 10, -4 }, { -27911, 10, -4 }, { -3533, 10, -3 }, { -7131, 10, -4 }, { -49328, 10, -4 }, { -23785, 10, -4 }, { 4488, 10, -4 }, { -13056, 10, -4 }, { -24143, 10, -4 }, { 12862, 10, -4 }, { -37325, 10, -4 }, { -12153, 10, -4 }, { -35089, 10, -4 }, { -34134, 10, -4 }, { -9877, 10, -4 }, { -16442, 10, -4 }, { -25353, 10, -4 }, { -42753, 10, -4 }, { -19157, 10, -4 }, { -34666, 10, -4 }, { -45137, 10, -4 }, { -57533, 10, -4 }, { -52571, 10, -4 }, { -48219, 10, -4 }, { -13969, 10, -4 }, { 8379, 10, -4 }, { -19313, 10, -4 }, { -5492, 10, -4 }, { -19327, 10, -4 }, { 8627, 10, -4 }, { 2268, 10, -3 }, { -37528, 10, -4 }, { -46194, 10, -4 }, { -3844, 10, -3 }, { -2846, 10, -4 }, { -11753, 10, -4 }, { -12546, 10, -4 }, { 30382, 10, -4 }, { 55444, 10, -4 }, { 66124, 10, -4 } }, y { { -13772, 10, -4 }, { 5375, 10, -4 }, { -3092, 10, -4 }, { -4736, 10, -4 }, { -20244, 10, -4 }, { -23812, 10, -4 }, { -4402, 10, -4 }, { 9489, 10, -4 }, { 16866, 10, -4 }, { 28989, 10, -4 }, { 33822, 10, -4 }, { -3636, 10, -4 }, { 7325, 10, -4 }, { 17471, 10, -4 }, { -17847, 10, -4 }, { 22685, 10, -4 }, { 6678, 10, -4 }, { -20844, 10, -4 }, { 1802, 10, -3 }, { 16617, 10, -4 }, { -24478, 10, -4 }, { 6926, 10, -4 }, { -26068, 10, -4 }, { -27331, 10, -4 }, { 26337, 10, -4 }, { 37289, 10, -4 }, { 38113, 10, -4 }, { 41961, 10, -4 }, { -226, 10, -3 }, { -2599, 10, -4 }, { 17741, 10, -4 }, { -24898, 10, -4 }, { -19625, 10, -4 }, { 3001, 10, -4 }, { 16436, 10, -4 }, { -67, 10, -4 }, { -19939, 10, -4 }, { 22686, 10, -4 }, { 23938, 10, -4 }, { 13549, 10, -4 }, { 8006, 10, -4 }, { 2137, 10, -4 }, { 10931, 10, -4 }, { -35698, 10, -4 }, { -2593, 10, -3 }, { -1817, 10, -3 }, { -26285, 10, -4 }, { -20368, 10, -4 }, { -37557, 10, -4 }, { -28031, 10, -4 }, { -454, 10, -4 }, { 16344, 10, -4 } }, z { { -2394, 10, -4 }, { 6905, 10, -4 }, { -1443, 10, -4 }, { -361, 10, -3 }, { -1715, 10, -3 }, { 8761, 10, -4 }, { 18806, 10, -4 }, { -514, 10, -4 }, { 11191, 10, -4 }, { -99, 10, -4 }, { -4678, 10, -4 }, { 21882, 10, -4 }, { 11573, 10, -4 }, { 9499, 10, -4 }, { 16098, 10, -4 }, { -10904, 10, -4 }, { 3603, 10, -4 }, { 6946, 10, -4 }, { -5939, 10, -4 }, { -23353, 10, -4 }, { -6015, 10, -4 }, { -11442, 10, -4 }, { -1312, 10, -3 }, { -14601, 10, -4 }, { -8853, 10, -4 }, { 4967, 10, -4 }, { 3874, 10, -4 }, { -11935, 10, -4 }, { 27285, 10, -4 }, { 29386, 10, -4 }, { 15992, 10, -4 }, { 24489, 10, -4 }, { 11674, 10, -4 }, { 9867, 10, -4 }, { -123, 10, -4 }, { -4925, 10, -4 }, { 1159, 10, -3 }, { 3096, 10, -4 }, { -28587, 10, -4 }, { -30628, 10, -4 }, { -20832, 10, -4 }, { -20282, 10, -4 }, { -14148, 10, -4 }, { -18355, 10, -4 }, { -6803, 10, -4 }, { -20629, 10, -4 }, { -8939, 10, -4 }, { -23037, 10, -4 }, { -18486, 10, -4 }, { -19475, 10, -4 }, { 26896, 10, -4 }, { 3548, 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 "000002C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -240895, 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 { 55913, 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 { "11014199 57 17908145730259178190", "11370993 144 17916600721214994376", "11552529 35 18202562890798945257", "11595378 159 18113616781353022866", "12553582 1 18192731131011987119", "12633257 1 17917162696506563857", "13583140 156 16630805542957699754", "13994607 96 16056599884702362601", "14081887 123 18411699868089720240", "19026451 147 17765147667809543815", "21202864 24 18272371979273659940", "339767 52 17894633660155761897", "3459 110 18200301238694624312", "581034 39 18058459866661575702" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46052, 10, -2 }, { 1052, 10, -2 }, { 399, 10, -2 }, { 193, 10, -2 }, { 1289, 10, -2 }, { 25, 10, -2 }, { -4, 10, -2 }, { -76, 10, -2 }, { 497, 10, -2 }, { -327, 10, -2 }, { -135, 10, -2 }, { -72, 10, -2 }, { -37, 10, -2 }, { -1, 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 { 855896, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 29, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 65, 124, 119, 126, 63, 134, 79, 28, 7, 87, 44, 97, 112, 57, 106, 121, 139, 146, 108, 45, 149, 61, 95, 101, 76, 92, 66, 103, 46, 34, 2, 93, 71, 147, 75, 104, 59, 138, 69, 60, 80, 136, 16, 142, 102, 115, 21, 31, 148, 42, 100, 141, 96, 78, 37, 52, 113, 13, 56, 55, 145, 89, 132, 30, 15, 110, 64, 73, 33, 35, 82, 47, 48, 29, 17, 144, 111, 99, 5, 14, 51, 127, 74, 91, 137, 8, 135, 143, 133, 85, 24, 130, 107, 140, 105, 88, 83, 125, 120, 54, 19, 68, 109, 3, 39, 62, 67, 4, 98, 40, 118, 53, 70, 86, 58, 117, 23, 129, 81, 123, 26, 38, 90, 27, 131, 43, 49, 11, 116, 18, 128, 122, 10, 94, 84, 25, 9, 77, 50, 22, 6, 72, 36, 41, 32, 114, 12, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 1.51", "10 0.14", "11 0.14", "12 0.14", "13 -0.28", "14 -0.29", "15 0.14", "16 -0.28", "17 0.14", "18 -0.29", "19 -0.29", "2 1.51", "20 0.14", "21 -0.28", "22 0.42", "23 0.14", "24 0.14", "3 -0.55", "31 0.15", "37 0.15", "38 0.15", "4 -0.54", "5 -0.77", "50 0.5", "51 0.5", "52 0.5", "6 -0.7", "7 -0.77", "8 -0.77", "9 -0.7" } }, { 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 { 11, 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 { "11", "1 17 hydrophobe", "1 20 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 21 23 24 hydrophobe", "4 10 11 14 16 hydrophobe", "4 12 13 15 18 hydrophobe", "4 2 7 8 9 anion" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } } }