PC-Compounds ::= { { id { id cid 46989022 }, 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 }, element { s, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 18, 21, 10, 7, 9, 10, 5, 13, 16, 6, 19, 8, 12, 25, 15, 26, 27, 14, 28, 29, 11, 13, 30, 31, 32, 33, 34, 35, 36, 17, 18, 37, 38, 39, 19, 20, 21, 40, 41, 22, 23, 42, 43, 24, 44, 24, 45, 46 }, order { single, single, double, single, single, single, single, single, single, double, 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, double, double, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 12, below 25, parity any, type tetrahedral } }, 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 }, conformers { { x { { -44239, 10, -4 }, { -11051, 10, -4 }, { -23299, 10, -4 }, { 26538, 10, -4 }, { 30256, 10, -4 }, { 41605, 10, -4 }, { -36411, 10, -4 }, { -39231, 10, -4 }, { -23495, 10, -4 }, { -11419, 10, -4 }, { 1445, 10, -4 }, { -3725, 10, -3 }, { 13907, 10, -4 }, { -29241, 10, -4 }, { -38498, 10, -4 }, { 3538, 10, -3 }, { -2381, 10, -3 }, { -40377, 10, -4 }, { 44965, 10, -4 }, { 35894, 10, -4 }, { -30999, 10, -4 }, { 5587, 10, -3 }, { 46823, 10, -4 }, { 56636, 10, -4 }, { -4422, 10, -3 }, { -32418, 10, -4 }, { -49316, 10, -4 }, { -29566, 10, -4 }, { -13695, 10, -4 }, { 1033, 10, -4 }, { 2254, 10, -4 }, { -30548, 10, -4 }, { -34842, 10, -4 }, { -47422, 10, -4 }, { 14802, 10, -4 }, { 1403, 10, -3 }, { -45233, 10, -4 }, { -41481, 10, -4 }, { -28351, 10, -4 }, { -15072, 10, -4 }, { -4647, 10, -3 }, { 28286, 10, -4 }, { -29108, 10, -4 }, { 63532, 10, -4 }, { 47693, 10, -4 }, { 65002, 10, -4 } }, y { { 35645, 10, -4 }, { -21314, 10, -4 }, { -7912, 10, -4 }, { -10088, 10, -4 }, { -14768, 10, -4 }, { -871, 10, -3 }, { -11362, 10, -4 }, { -26386, 10, -4 }, { 155, 10, -3 }, { -13298, 10, -4 }, { -8716, 10, -4 }, { -6939, 10, -4 }, { -15103, 10, -4 }, { 1482, 10, -3 }, { -31271, 10, -4 }, { -866, 10, -4 }, { 23026, 10, -4 }, { 20489, 10, -4 }, { -137, 10, -4 }, { 6644, 10, -4 }, { 34655, 10, -4 }, { 855, 10, -3 }, { 15271, 10, -4 }, { 16221, 10, -4 }, { -6076, 10, -4 }, { -32381, 10, -4 }, { -28424, 10, -4 }, { -2968, 10, -4 }, { 3328, 10, -4 }, { -11425, 10, -4 }, { 2177, 10, -4 }, { -12582, 10, -4 }, { 3664, 10, -4 }, { -8419, 10, -4 }, { -12904, 10, -4 }, { -25982, 10, -4 }, { -2553, 10, -3 }, { -41792, 10, -4 }, { -30504, 10, -4 }, { 20592, 10, -4 }, { 16498, 10, -4 }, { 5937, 10, -4 }, { 42615, 10, -4 }, { 9355, 10, -4 }, { 21359, 10, -4 }, { 23024, 10, -4 } }, z { { -6111, 10, -4 }, { 14194, 10, -4 }, { -236, 10, -4 }, { -2266, 10, -4 }, { -14296, 10, -4 }, { -17615, 10, -4 }, { 5212, 10, -4 }, { 3905, 10, -4 }, { -11324, 10, -4 }, { 4822, 10, -4 }, { -1925, 10, -4 }, { 19784, 10, -4 }, { 4244, 10, -4 }, { -7287, 10, -4 }, { -10506, 10, -4 }, { 2543, 10, -4 }, { 3018, 10, -4 }, { -13084, 10, -4 }, { -7471, 10, -4 }, { 14268, 10, -4 }, { 4701, 10, -4 }, { -5961, 10, -4 }, { 15653, 10, -4 }, { 5738, 10, -4 }, { -385, 10, -4 }, { 10031, 10, -4 }, { 7723, 10, -4 }, { -19275, 10, -4 }, { -15769, 10, -4 }, { -12537, 10, -4 }, { -104, 10, -3 }, { 26336, 10, -4 }, { 20951, 10, -4 }, { 23582, 10, -4 }, { 1493, 10, -3 }, { 2918, 10, -4 }, { -16949, 10, -4 }, { -11043, 10, -4 }, { -14526, 10, -4 }, { 8928, 10, -4 }, { -21074, 10, -4 }, { 21951, 10, -4 }, { 11764, 10, -4 }, { -13602, 10, -4 }, { 24619, 10, -4 }, { 712, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CCFEDE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 423471, 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 { 25476, 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 { "10498660 4 18410573946866439496", "10670039 82 18187654617761255100", "10937287 8 18048591522132173325", "11405975 8 18262797337809703106", "11595378 159 17894629253524422136", "11796584 16 9511198351917551652", "12107183 9 17899680277284086898", "12390115 104 18261968344469828885", "12403259 415 18412551998502294022", "12596602 18 16661208186559461056", "12788726 201 18115594905539578035", "14142880 1 17894909599494381239", "14251757 17 18272933795524773832", "14251764 38 18408885174384483548", "14468879 13 18201996586655433551", "14790565 3 17836646323704890633", "14848178 96 18265892463010263300", "15961568 22 18049721012537009132", "17844677 252 18409736162124220918", "21033648 144 17702375355373788952", "21033648 29 18272081721637559152", "21033650 10 18261410948426235302", "22393880 68 18341616984446281406", "235170 7 17917711326949173806", "23557571 272 18410858797370771382", "23559900 14 18197210339863507434", "283562 15 18260264179379206107", "3268164 11 18335135427445178271", "341906 21 18259980479397932496", "46194498 28 17988088927892688436", "469060 322 17822872943253476329", "497634 4 17417821685654350587", "508706 21 18409726287525142905", "5104073 3 17967811601008382578", "5281201 14 18131361804040716886", "574716 61 14404898154570312624", "5895379 119 18260844704338523708", "7399639 24 18200874083962713902", "7808743 9 18334853874942817160" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 47196, 10, -2 }, { 1327, 10, -2 }, { 386, 10, -2 }, { 153, 10, -2 }, { 1467, 10, -2 }, { 164, 10, -2 }, { 17, 10, -2 }, { 541, 10, -2 }, { -67, 10, -2 }, { -727, 10, -2 }, { -19, 10, -2 }, { 26, 10, -2 }, { -2, 10, -1 }, { 189, 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 { 981759, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2712, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 27, 57, 6, 40, 53, 68, 75, 65, 29, 46, 36, 7, 90, 32, 73, 47, 34, 44, 55, 63, 78, 67, 10, 25, 95, 19, 38, 79, 98, 33, 26, 13, 9, 76, 21, 24, 82, 20, 15, 52, 60, 37, 94, 85, 69, 11, 97, 96, 4, 49, 66, 88, 30, 45, 28, 87, 22, 84, 41, 12, 70, 17, 50, 81, 16, 91, 42, 61, 23, 58, 39, 80, 72, 99, 64, 86, 5, 89, 74, 35, 48, 83, 18, 43, 31, 51, 8, 93, 56, 14, 77, 3, 59, 71, 54, 92, 2, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "10 0.57", "11 0.06", "13 0.26", "14 -0.18", "16 -0.15", "17 -0.15", "18 -0.11", "19 0.23", "2 -0.57", "20 -0.15", "21 -0.11", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.66", "4 0.31", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.42", "6 -0.23", "7 0.3", "9 0.48" } }, { 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 { 8, 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 { "5", "1 15 hydrophobe", "1 2 acceptor", "5 1 14 17 18 21 rings", "5 4 5 6 16 19 rings", "6 16 19 20 22 23 24 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }