PC-Compounds ::= { { id { id cid 9825084 }, 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 }, element { s, f, f, f, o, o, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 5, 6, 9, 12, 17, 17, 17, 20, 24, 26, 31, 11, 13, 22, 25, 14, 32, 33, 17, 34, 35, 15, 16, 21, 22, 18, 36, 19, 37, 20, 38, 20, 39, 23, 40, 41, 25, 42, 26, 27, 43, 28, 29, 44, 30, 45, 30, 46, 47, 48, 49, 50 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { -34009, 10, -4 }, { -40646, 10, -4 }, { -56928, 10, -4 }, { -44787, 10, -4 }, { -47024, 10, -4 }, { -2861, 10, -3 }, { 31081, 10, -4 }, { 46705, 10, -4 }, { -22591, 10, -4 }, { -19628, 10, -4 }, { -25525, 10, -4 }, { -34806, 10, -4 }, { -8684, 10, -4 }, { -18773, 10, -4 }, { -3152, 10, -4 }, { -1134, 10, -4 }, { -44403, 10, -4 }, { 10268, 10, -4 }, { 12285, 10, -4 }, { 17987, 10, -4 }, { -6091, 10, -4 }, { -25129, 10, -4 }, { -1, 10, -2 }, { 40246, 10, -4 }, { -7224, 10, -4 }, { 47933, 10, -4 }, { 41449, 10, -4 }, { 57124, 10, -4 }, { 5064, 10, -3 }, { 58477, 10, -4 }, { 55049, 10, -4 }, { -22614, 10, -4 }, { -36348, 10, -4 }, { -38013, 10, -4 }, { -24799, 10, -4 }, { -9105, 10, -4 }, { -539, 10, -3 }, { 14656, 10, -4 }, { 17998, 10, -4 }, { -772, 10, -4 }, { -35073, 10, -4 }, { 9817, 10, -4 }, { -2999, 10, -4 }, { 35483, 10, -4 }, { 63257, 10, -4 }, { 51708, 10, -4 }, { 65635, 10, -4 }, { 65606, 10, -4 }, { 53014, 10, -4 }, { 52844, 10, -4 } }, y { { -8425, 10, -4 }, { -37224, 10, -4 }, { -24076, 10, -4 }, { -342, 10, -2 }, { -2439, 10, -4 }, { -18025, 10, -4 }, { -8148, 10, -4 }, { -27332, 10, -4 }, { 4056, 10, -4 }, { 49111, 10, -4 }, { 13837, 10, -4 }, { -16443, 10, -4 }, { 905, 10, -4 }, { 2706, 10, -3 }, { 3418, 10, -4 }, { -4588, 10, -4 }, { -28043, 10, -4 }, { 363, 10, -4 }, { -7644, 10, -4 }, { -5168, 10, -4 }, { 29427, 10, -4 }, { 37005, 10, -4 }, { 41761, 10, -4 }, { -4471, 10, -4 }, { 5118, 10, -3 }, { -14157, 10, -4 }, { 8928, 10, -4 }, { -10325, 10, -4 }, { 12759, 10, -4 }, { 3134, 10, -4 }, { -32239, 10, -4 }, { 9822, 10, -4 }, { 15541, 10, -4 }, { -908, 10, -3 }, { -20025, 10, -4 }, { 7732, 10, -4 }, { -6605, 10, -4 }, { 2321, 10, -4 }, { -1211, 10, -3 }, { 21971, 10, -4 }, { 35624, 10, -4 }, { 43947, 10, -4 }, { 6096, 10, -3 }, { 16537, 10, -4 }, { -1777, 10, -3 }, { 23241, 10, -4 }, { 6119, 10, -4 }, { -31192, 10, -4 }, { -2693, 10, -3 }, { -42849, 10, -4 } }, z { { 6663, 10, -4 }, { 28, 10, -4 }, { -6065, 10, -4 }, { -21159, 10, -4 }, { 9, 10, -1 }, { 16107, 10, -4 }, { 12691, 10, -4 }, { 15, 10, -4 }, { 3618, 10, -4 }, { 4738, 10, -4 }, { -7138, 10, -4 }, { -9216, 10, -4 }, { 5968, 10, -4 }, { -4807, 10, -4 }, { 18427, 10, -4 }, { -4278, 10, -4 }, { -9154, 10, -4 }, { 20697, 10, -4 }, { -2007, 10, -4 }, { 1048, 10, -3 }, { -9777, 10, -4 }, { 2299, 10, -4 }, { -7472, 10, -4 }, { 2983, 10, -4 }, { -225, 10, -4 }, { -3221, 10, -4 }, { -265, 10, -4 }, { -1299, 10, -3 }, { -10034, 10, -4 }, { -16396, 10, -4 }, { 10491, 10, -4 }, { -1692, 10, -3 }, { -7715, 10, -4 }, { -16626, 10, -4 }, { -1172, 10, -3 }, { 26425, 10, -4 }, { -14061, 10, -4 }, { 30442, 10, -4 }, { -10098, 10, -4 }, { -15599, 10, -4 }, { 6419, 10, -4 }, { -11266, 10, -4 }, { 1835, 10, -4 }, { 4682, 10, -4 }, { -17993, 10, -4 }, { -12672, 10, -4 }, { -23999, 10, -4 }, { 7793, 10, -4 }, { 19845, 10, -4 }, { 11942, 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 "0095EB3C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1043291, 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 { 40622, 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 { "10369192 42 16984315149144446272", "11049842 53 17474934438015698530", "11115154 58 18336259137714764967", "11477941 20 18410580604313902612", "11488393 25 17470740269665857787", "11763715 3 18336561493999789948", "12107183 9 17539971668270653098", "12788726 201 18261105219584432465", "1361 2 17907298002873456044", "13690498 29 18341901757789044382", "13757389 114 18270126708586348013", "14347332 77 18410008797858062138", "14910302 57 18272641329679117450", "14955137 171 18262813959833720793", "15664445 248 17978781634766895064", "15876981 60 18334024877841142396", "1813 80 18198049473113738607", "21120745 212 18411707586288759045", "21344244 246 17690280834056783293", "23559900 14 18123179367530387139", "255183 451 18124877022100021007", "3610482 184 17680738963630287758", "44062 13 18196373620125420150", "497634 4 17989220234540884232", "531348 171 18194971738473649806", "621550 5 17988921214564812353", "6669772 16 17257659344029691285", "6700243 42 17915489166920908044", "70251023 43 18192990654906544377", "7399639 24 18200577220751002768" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58655, 10, -2 }, { 1265, 10, -2 }, { 585, 10, -2 }, { 155, 10, -2 }, { 127, 10, -1 }, { 572, 10, -2 }, { 18, 10, -2 }, { -1165, 10, -2 }, { -401, 10, -2 }, { -756, 10, -2 }, { -116, 10, -2 }, { 16, 10, -2 }, { -67, 10, -2 }, { -235, 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 { 1249382, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 33, 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, 221, 106, 40, 157, 265, 15, 474, 437, 486, 78, 463, 47, 92, 170, 220, 196, 166, 111, 233, 270, 74, 387, 117, 144, 171, 409, 497, 364, 253, 223, 455, 169, 273, 379, 261, 452, 389, 241, 312, 113, 317, 21, 48, 27, 475, 142, 335, 217, 128, 417, 276, 155, 211, 427, 121, 145, 478, 299, 7, 255, 448, 41, 385, 419, 58, 23, 294, 16, 138, 239, 114, 151, 34, 143, 279, 22, 79, 230, 453, 441, 50, 415, 8, 30, 19, 344, 73, 42, 45, 38, 358, 86, 13, 122, 32, 63, 269, 4, 514, 116, 6, 139, 104, 20, 164, 184, 158, 9, 11, 200, 174, 18, 112, 163, 68, 53, 3, 61, 10, 77, 101, 2, 208, 85, 177, 60, 28, 94, 156 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 1.33", "10 -0.62", "11 0.5", "12 0.11", "13 0.2", "14 -0.14", "15 -0.15", "16 -0.15", "17 1.02", "18 -0.15", "19 -0.15", "2 -0.34", "20 0.08", "21 -0.15", "22 0.16", "23 -0.15", "24 0.08", "25 0.16", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.28", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.65", "6 -0.65", "7 -0.17", "8 -0.36", "9 -0.69" } }, { 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 { 9, 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 { "8", "1 10 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 10 14 21 22 23 25 rings", "6 13 15 16 18 19 20 rings", "6 24 26 27 28 29 30 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }