PC-Compounds ::= { { id { id cid 1548942 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 22, 22, 22 }, aid2 { 11, 19, 22, 21, 46, 11, 13, 36, 6, 7, 23, 24, 8, 25, 26, 10, 27, 28, 11, 29, 30, 12, 15, 16, 31, 12, 32, 33, 14, 34, 35, 17, 18, 37, 38, 39, 40, 41, 42, 19, 43, 20, 44, 21, 21, 45, 47, 48, 49 }, order { double, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 10, ltop 7, lbottom 32, right 12, rtop 9, rbottom 33, 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 }, conformers { { x { { -991, 10, -3 }, { 25118, 10, -4 }, { 48759, 10, -4 }, { 9129, 10, -4 }, { -26189, 10, -4 }, { -26539, 10, -4 }, { -40107, 10, -4 }, { -12535, 10, -4 }, { -40084, 10, -4 }, { -3974, 10, -3 }, { -4488, 10, -4 }, { -39729, 10, -4 }, { 18847, 10, -4 }, { 26765, 10, -4 }, { -5265, 10, -3 }, { -27529, 10, -4 }, { 2226, 10, -3 }, { 38629, 10, -4 }, { 29619, 10, -4 }, { 45985, 10, -4 }, { 41482, 10, -4 }, { 12908, 10, -4 }, { -20929, 10, -4 }, { -20358, 10, -4 }, { -32026, 10, -4 }, { -3207, 10, -3 }, { -45037, 10, -4 }, { -46513, 10, -4 }, { -7221, 10, -4 }, { -13294, 10, -4 }, { -40277, 10, -4 }, { -39287, 10, -4 }, { -39374, 10, -4 }, { 25505, 10, -4 }, { 13956, 10, -4 }, { 12603, 10, -4 }, { -53054, 10, -4 }, { -61694, 10, -4 }, { -52943, 10, -4 }, { -26627, 10, -4 }, { -27698, 10, -4 }, { -18527, 10, -4 }, { 12954, 10, -4 }, { 42235, 10, -4 }, { 55207, 10, -4 }, { 56633, 10, -4 }, { 10859, 10, -4 }, { 13781, 10, -4 }, { 4501, 10, -4 } }, y { { 20933, 10, -4 }, { -26858, 10, -4 }, { -20681, 10, -4 }, { 26025, 10, -4 }, { 12153, 10, -4 }, { 26856, 10, -4 }, { 6158, 10, -4 }, { 32782, 10, -4 }, { -16695, 10, -4 }, { -8294, 10, -4 }, { 25907, 10, -4 }, { -18488, 10, -4 }, { 20146, 10, -4 }, { 9279, 10, -4 }, { -23181, 10, -4 }, { -22688, 10, -4 }, { -3915, 10, -4 }, { 12378, 10, -4 }, { -14011, 10, -4 }, { 2282, 10, -4 }, { -10913, 10, -4 }, { -29178, 10, -4 }, { 6184, 10, -4 }, { 11291, 10, -4 }, { 32714, 10, -4 }, { 27734, 10, -4 }, { 11707, 10, -4 }, { 7787, 10, -4 }, { 32184, 10, -4 }, { 43378, 10, -4 }, { -6166, 10, -4 }, { -10489, 10, -4 }, { -28641, 10, -4 }, { 2822, 10, -3 }, { 16318, 10, -4 }, { 3067, 10, -3 }, { -2183, 10, -3 }, { -18687, 10, -4 }, { -33943, 10, -4 }, { -33395, 10, -4 }, { -2146, 10, -3 }, { -1771, 10, -3 }, { -5706, 10, -4 }, { 22621, 10, -4 }, { 4837, 10, -4 }, { -16686, 10, -4 }, { -39919, 10, -4 }, { -26666, 10, -4 }, { -24091, 10, -4 } }, z { { -15773, 10, -4 }, { -421, 10, -4 }, { 12831, 10, -4 }, { -3429, 10, -4 }, { 10829, 10, -4 }, { 6485, 10, -4 }, { 13111, 10, -4 }, { 4927, 10, -4 }, { -6511, 10, -4 }, { 17175, 10, -4 }, { -5928, 10, -4 }, { 8454, 10, -4 }, { -12359, 10, -4 }, { -5677, 10, -4 }, { -12306, 10, -4 }, { -12838, 10, -4 }, { -6121, 10, -4 }, { 973, 10, -4 }, { 83, 10, -4 }, { 718, 10, -3 }, { 6734, 10, -4 }, { -7418, 10, -4 }, { 329, 10, -3 }, { 20091, 10, -4 }, { 13956, 10, -4 }, { -2945, 10, -4 }, { 21204, 10, -4 }, { 4379, 10, -4 }, { 14496, 10, -4 }, { 2234, 10, -4 }, { -9442, 10, -4 }, { 27808, 10, -4 }, { 12333, 10, -4 }, { -15623, 10, -4 }, { -2139, 10, -3 }, { 4911, 10, -4 }, { -2317, 10, -3 }, { -8053, 10, -4 }, { -10255, 10, -4 }, { -10683, 10, -4 }, { -23722, 10, -4 }, { -908, 10, -3 }, { -11405, 10, -4 }, { 1406, 10, -4 }, { 12331, 10, -4 }, { 16911, 10, -4 }, { -6855, 10, -4 }, { -18043, 10, -4 }, { -2588, 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 "0017A28E00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 420265, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3552, 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 { "11118852 30 18343311382976510550", "11552529 35 18201440212102042793", "12100795 323 18055919784057968735", "12553582 1 18338535130414551407", "12633257 1 17632590352701371281", "14251757 17 16733534035516945659", "15537594 2 18265921170566154705", "19026451 147 18195799893967554603", "20621476 51 18413389822067730969", "21315759 227 17605852536226797179", "21673915 165 18413109472061072608", "339767 52 18410287034539850673", "463206 1 18195534911823029267", "7064713 232 17917444090020826667" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43016, 10, -2 }, { 1098, 10, -2 }, { 436, 10, -2 }, { 145, 10, -2 }, { 146, 10, -2 }, { 98, 10, -2 }, { -5, 10, -2 }, { -726, 10, -2 }, { -267, 10, -2 }, { 132, 10, -2 }, { 75, 10, -2 }, { 104, 10, -2 }, { -13, 10, -2 }, { -21, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 857978, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2547, 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 { 4, 80, 113, 69, 76, 65, 20, 99, 136, 85, 100, 37, 91, 98, 121, 54, 33, 29, 92, 68, 5, 79, 53, 46, 31, 30, 97, 103, 64, 6, 57, 86, 10, 107, 102, 90, 40, 52, 25, 96, 12, 89, 45, 73, 34, 93, 63, 122, 84, 105, 114, 111, 60, 71, 110, 74, 115, 43, 127, 26, 59, 32, 83, 47, 48, 13, 42, 129, 24, 75, 78, 135, 19, 27, 77, 62, 17, 9, 95, 112, 88, 28, 70, 18, 140, 106, 35, 108, 38, 87, 116, 61, 22, 7, 39, 125, 137, 138, 133, 82, 66, 36, 44, 2, 21, 81, 1, 130, 51, 117, 14, 15, 8, 119, 109, 131, 16, 120, 55, 67, 49, 126, 134, 118, 11, 58, 101, 3, 72, 132, 41, 94, 56, 50, 104, 124, 139, 23, 123, 128 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.57", "10 -0.29", "11 0.57", "12 -0.29", "13 0.44", "14 -0.14", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 -0.15", "21 0.08", "22 0.28", "3 -0.53", "32 0.15", "33 0.15", "36 0.37", "4 -0.73", "43 0.15", "44 0.15", "45 0.15", "46 0.45", "7 0.14", "8 0.06", "9 0.14" } }, { 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 { 1, 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 3 donor", "1 4 donor", "3 9 15 16 hydrophobe", "5 5 6 7 8 10 hydrophobe", "6 14 17 18 19 20 21 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }