PC-Compounds ::= { { id { id cid 68777 }, 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 }, element { cl, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 21, 9, 10, 14, 11, 12, 14, 15, 16, 7, 8, 9, 27, 8, 28, 29, 30, 31, 32, 33, 11, 34, 35, 36, 37, 13, 17, 15, 18, 16, 19, 38, 39, 20, 40, 21, 41, 22, 23, 21, 42, 24, 43, 25, 44, 26, 45, 26, 46, 47 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -955, 10, -4 }, { -16036, 10, -4 }, { -23337, 10, -4 }, { -22469, 10, -4 }, { 2896, 10, -4 }, { 1183, 10, -4 }, { 12663, 10, -4 }, { 14125, 10, -4 }, { -10386, 10, -4 }, { -26987, 10, -4 }, { -32674, 10, -4 }, { -16808, 10, -4 }, { -373, 10, -3 }, { -19254, 10, -4 }, { 5888, 10, -4 }, { -10678, 10, -4 }, { -24481, 10, -4 }, { 1026, 10, -4 }, { 19815, 10, -4 }, { -19609, 10, -4 }, { -6908, 10, -4 }, { 22221, 10, -4 }, { 30232, 10, -4 }, { 35245, 10, -4 }, { 43257, 10, -4 }, { 45762, 10, -4 }, { -193, 10, -3 }, { 17615, 10, -4 }, { 12291, 10, -4 }, { 15077, 10, -4 }, { 20037, 10, -4 }, { -17908, 10, -4 }, { -7041, 10, -4 }, { -23707, 10, -4 }, { -34771, 10, -4 }, { -41511, 10, -4 }, { -36114, 10, -4 }, { -1432, 10, -3 }, { -11174, 10, -4 }, { -34631, 10, -4 }, { 10975, 10, -4 }, { -25948, 10, -4 }, { 14244, 10, -4 }, { 28538, 10, -4 }, { 37186, 10, -4 }, { 51451, 10, -4 }, { 559, 10, -2 } }, y { { 44504, 10, -4 }, { -24452, 10, -4 }, { -12387, 10, -4 }, { -56, 10, -3 }, { 5332, 10, -4 }, { -40084, 10, -4 }, { -32957, 10, -4 }, { -39441, 10, -4 }, { -31839, 10, -4 }, { -16491, 10, -4 }, { -9066, 10, -4 }, { 9997, 10, -4 }, { 14921, 10, -4 }, { -2811, 10, -4 }, { 8677, 10, -4 }, { 7657, 10, -4 }, { 15735, 10, -4 }, { 25707, 10, -4 }, { 5897, 10, -4 }, { 2631, 10, -3 }, { 31378, 10, -4 }, { 3052, 10, -4 }, { 6181, 10, -4 }, { 449, 10, -4 }, { 358, 10, -3 }, { 713, 10, -4 }, { -49442, 10, -4 }, { -37649, 10, -4 }, { -22187, 10, -4 }, { -32945, 10, -4 }, { -48498, 10, -4 }, { -38562, 10, -4 }, { -2491, 10, -3 }, { -9768, 10, -4 }, { -23023, 10, -4 }, { -3146, 10, -4 }, { -16486, 10, -4 }, { 17811, 10, -4 }, { 6193, 10, -4 }, { 12517, 10, -4 }, { 29754, 10, -4 }, { 30555, 10, -4 }, { 2428, 10, -4 }, { 8476, 10, -4 }, { -1867, 10, -4 }, { 3801, 10, -4 }, { -133, 10, -3 } }, z { { -24991, 10, -4 }, { -5738, 10, -4 }, { 28099, 10, -4 }, { 8039, 10, -4 }, { 23664, 10, -4 }, { -11253, 10, -4 }, { -5074, 10, -4 }, { -18527, 10, -4 }, { -16483, 10, -4 }, { -10071, 10, -4 }, { 1915, 10, -4 }, { 89, 10, -4 }, { 2002, 10, -4 }, { 21476, 10, -4 }, { 11568, 10, -4 }, { 28128, 10, -4 }, { -10245, 10, -4 }, { -5676, 10, -4 }, { 7009, 10, -4 }, { -17967, 10, -4 }, { -156, 10, -2 }, { -6378, 10, -4 }, { 16199, 10, -4 }, { -1064, 10, -3 }, { 11938, 10, -4 }, { -1482, 10, -4 }, { -6808, 10, -4 }, { 3337, 10, -4 }, { -459, 10, -3 }, { -27138, 10, -4 }, { -1913, 10, -3 }, { -20766, 10, -4 }, { -24297, 10, -4 }, { -18054, 10, -4 }, { -14194, 10, -4 }, { -654, 10, -4 }, { 9211, 10, -4 }, { 26221, 10, -4 }, { 38975, 10, -4 }, { -12373, 10, -4 }, { -3916, 10, -4 }, { -25712, 10, -4 }, { -13721, 10, -4 }, { 26682, 10, -4 }, { -21073, 10, -4 }, { 19062, 10, -4 }, { -4797, 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 "00010CA900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 979466, 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 { 30459, 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 { "12156800 1 16114499024671249654", "13383661 66 17415539154912190654", "14251757 17 17185302150183881109", "17921350 177 15955187683681649983", "17980427 26 16841305863512665497", "19765921 60 15447512933332002669", "20600515 1 17984976257175509766", "20775530 9 17264112356519908998", "21285901 2 18262799537033120013", "23419403 2 17402085226240274473", "238 59 17909814449696844894", "3027735 51 18200576047744948167", "340366 18 17975958080380389079", "35225 105 17771875420625022150", "469060 322 18337391659517452374", "513532 50 15884287373304423012" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51524, 10, -2 }, { 546, 10, -2 }, { 516, 10, -2 }, { 272, 10, -2 }, { 49, 10, -1 }, { 277, 10, -2 }, { -139, 10, -2 }, { -177, 10, -2 }, { 49, 10, -2 }, { -1, 10, -2 }, { 456, 10, -2 }, { -109, 10, -2 }, { -29, 10, -2 }, { 295, 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 { 1101235, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2854, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 25, 45, 8, 42, 5, 32, 3, 22, 18, 39, 41, 37, 6, 21, 9, 20, 27, 11, 36, 19, 29, 10, 44, 38, 35, 30, 26, 40, 14, 43, 7, 24, 4, 33, 16, 12, 13, 15, 34, 23, 28, 2, 31, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.18", "10 0.28", "11 0.3", "12 0.12", "13 0.09", "14 0.57", "15 0.28", "16 0.31", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.56", "20 -0.15", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.1", "28 0.1", "29 0.1", "3 -0.57", "30 0.1", "31 0.1", "4 -0.48", "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 -0.7", "6 -0.19", "7 -0.2", "8 -0.2", "9 0.38" } }, { 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 { 7, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "6 12 13 17 18 20 21 rings", "6 19 22 23 24 25 26 rings", "7 4 5 12 13 14 15 16 rings" } } }, count { heavy-atom 26, 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 } } }