PC-Compounds ::= { { id { id cid 25321068 }, 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 }, element { 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 19, 20, 21, 21, 22 }, aid2 { 4, 35, 23, 55, 23, 5, 6, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 31, 32, 33, 10, 34, 13, 36, 12, 14, 37, 38, 15, 39, 40, 16, 41, 42, 23, 43, 44, 18, 45, 20, 46, 18, 21, 47, 48, 49, 20, 22, 50, 51, 52, 22, 53, 54 }, order { single, 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, 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 4, above 1, top 6, bottom 5, below 24, parity counterclockwise, type tetrahedral }, planar { left 9, ltop 7, lbottom 34, right 10, rtop 13, rbottom 36, parity same, type planar }, planar { left 15, ltop 12, lbottom 45, right 18, rtop 17, rbottom 49, parity same, type planar }, planar { left 16, ltop 13, lbottom 46, right 20, rtop 19, rbottom 52, parity same, type planar }, planar { left 21, ltop 17, lbottom 53, right 22, rtop 19, rbottom 54, 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, 55 }, conformers { { x { { 4039, 10, -3 }, { -33685, 10, -4 }, { -30459, 10, -4 }, { 4129, 10, -3 }, { 30243, 10, -4 }, { 5515, 10, -3 }, { 1598, 10, -3 }, { 66373, 10, -4 }, { 5467, 10, -4 }, { 63, 10, -4 }, { -28218, 10, -4 }, { -30784, 10, -4 }, { 3089, 10, -4 }, { -34918, 10, -4 }, { -24418, 10, -4 }, { -9039, 10, -4 }, { -3681, 10, -4 }, { -12341, 10, -4 }, { 1141, 10, -4 }, { -9605, 10, -4 }, { -577, 10, -3 }, { -3622, 10, -4 }, { -32644, 10, -4 }, { 40007, 10, -4 }, { 31692, 10, -4 }, { 3126, 10, -3 }, { 56394, 10, -4 }, { 56132, 10, -4 }, { 14816, 10, -4 }, { 14281, 10, -4 }, { 66289, 10, -4 }, { 6551, 10, -3 }, { 76081, 10, -4 }, { 2077, 10, -4 }, { 41236, 10, -4 }, { -7315, 10, -4 }, { -31783, 10, -4 }, { -17424, 10, -4 }, { -27707, 10, -4 }, { -41602, 10, -4 }, { 6055, 10, -4 }, { 11776, 10, -4 }, { -31008, 10, -4 }, { -4574, 10, -3 }, { -29962, 10, -4 }, { -17689, 10, -4 }, { -5174, 10, -4 }, { 6758, 10, -4 }, { -8548, 10, -4 }, { 819, 10, -3 }, { 7092, 10, -4 }, { -18837, 10, -4 }, { -8876, 10, -4 }, { -5396, 10, -4 }, { -32351, 10, -4 } }, y { { 6494, 10, -4 }, { -3293, 10, -3 }, { -32494, 10, -4 }, { -7122, 10, -4 }, { -15361, 10, -4 }, { -12443, 10, -4 }, { -10592, 10, -4 }, { -4205, 10, -4 }, { -19052, 10, -4 }, { -17504, 10, -4 }, { -3407, 10, -4 }, { 11681, 10, -4 }, { -6855, 10, -4 }, { -11699, 10, -4 }, { 19728, 10, -4 }, { 1513, 10, -4 }, { 24565, 10, -4 }, { 25469, 10, -4 }, { 23758, 10, -4 }, { 1476, 10, -3 }, { 36317, 10, -4 }, { 3597, 10, -3 }, { -26588, 10, -4 }, { -7403, 10, -4 }, { -14995, 10, -4 }, { -25873, 10, -4 }, { -12209, 10, -4 }, { -22879, 10, -4 }, { -137, 10, -4 }, { -10771, 10, -4 }, { 6103, 10, -4 }, { -3993, 10, -4 }, { -8576, 10, -4 }, { -27585, 10, -4 }, { 6758, 10, -4 }, { -24906, 10, -4 }, { -6902, 10, -4 }, { -5349, 10, -4 }, { 15198, 10, -4 }, { 13493, 10, -4 }, { -11854, 10, -4 }, { -918, 10, -4 }, { -8454, 10, -4 }, { -9993, 10, -4 }, { 20808, 10, -4 }, { -3472, 10, -4 }, { 15007, 10, -4 }, { 24592, 10, -4 }, { 31195, 10, -4 }, { 18248, 10, -4 }, { 27335, 10, -4 }, { 19728, 10, -4 }, { 45766, 10, -4 }, { 44963, 10, -4 }, { -4261, 10, -3 } }, z { { -4048, 10, -4 }, { 832, 10, -3 }, { -14126, 10, -4 }, { -8159, 10, -4 }, { -138, 10, -3 }, { -4344, 10, -4 }, { -4463, 10, -4 }, { -10531, 10, -4 }, { 2132, 10, -4 }, { 1432, 10, -3 }, { -13327, 10, -4 }, { -12167, 10, -4 }, { 24455, 10, -4 }, { -2319, 10, -4 }, { -23105, 10, -4 }, { 27437, 10, -4 }, { -9857, 10, -4 }, { -22076, 10, -4 }, { 1982, 10, -3 }, { 2533, 10, -3 }, { -754, 10, -4 }, { 1249, 10, -3 }, { -3646, 10, -4 }, { -19035, 10, -4 }, { 9502, 10, -4 }, { -4371, 10, -4 }, { 6553, 10, -4 }, { -7545, 10, -4 }, { -1429, 10, -4 }, { -15297, 10, -4 }, { -6856, 10, -4 }, { -21442, 10, -4 }, { -7984, 10, -4 }, { -3724, 10, -4 }, { 5637, 10, -4 }, { 17389, 10, -4 }, { -23106, 10, -4 }, { -13199, 10, -4 }, { -2259, 10, -4 }, { -12584, 10, -4 }, { 33765, 10, -4 }, { 21523, 10, -4 }, { 7386, 10, -4 }, { -2366, 10, -4 }, { -32389, 10, -4 }, { 31745, 10, -4 }, { -476, 10, -3 }, { -13244, 10, -4 }, { -30503, 10, -4 }, { 13528, 10, -4 }, { 28329, 10, -4 }, { 28298, 10, -4 }, { -5157, 10, -4 }, { 1833, 10, -3 }, { 7455, 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 "01825E6C00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 17251, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35579, 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 { "11045515 52 18341055219544890706", "12054548 360 18338504313887260455", "12156800 1 17824791590785677064", "12717326 25 12107776399328268632", "12788726 201 17770768023205266485", "13947920 24 18342167831112855470", "14114207 22 15872294364161280429", "14123250 116 17977947878224634220", "14251757 17 18338219549129319636", "14932701 244 18343018870356264664", "20397935 3 17689107324722183977", "21095088 737 18410859841886840940", "21304303 282 17554319225086218970", "23352939 185 18267030625053776835", "23419403 2 17987785453444492008", "469060 322 17532963560984737305", "57307002 85 17055225720225202442", "6287921 2 17691678305220498891" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45572, 10, -2 }, { 876, 10, -2 }, { 459, 10, -2 }, { 27, 10, -1 }, { 1932, 10, -2 }, { 91, 10, -2 }, { 144, 10, -2 }, { -484, 10, -2 }, { -587, 10, -2 }, { -516, 10, -2 }, { -7, 10, -2 }, { -172, 10, -2 }, { 136, 10, -2 }, { 36, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 861263, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2798, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 34, 95, 39, 37, 22, 103, 12, 88, 56, 8, 41, 28, 5, 76, 11, 74, 54, 62, 2, 48, 32, 47, 67, 18, 94, 25, 20, 1, 86, 101, 106, 102, 50, 30, 17, 73, 70, 46, 43, 35, 78, 82, 105, 104, 87, 49, 75, 81, 31, 77, 42, 100, 64, 27, 66, 71, 79, 68, 60, 65, 91, 72, 51, 40, 90, 93, 26, 29, 21, 63, 96, 99, 107, 89, 36, 57, 9, 59, 33, 52, 84, 98, 80, 97, 38, 53, 13, 10, 83, 85, 14, 92, 55, 3, 24, 58, 45, 61, 15, 7, 19, 16, 44, 69, 6, 23 } } } } }, 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 -0.68", "10 -0.29", "12 0.14", "13 0.28", "14 0.06", "15 -0.29", "16 -0.29", "17 0.28", "18 -0.29", "19 0.28", "2 -0.65", "20 -0.29", "21 -0.29", "22 -0.29", "23 0.66", "3 -0.57", "34 0.15", "35 0.4", "36 0.15", "4 0.28", "45 0.15", "46 0.15", "49 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.5", "7 0.14", "9 -0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 14, 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 2 acceptor", "1 3 acceptor", "1 8 hydrophobe", "3 2 3 23 anion", "4 11 12 14 15 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }