PC-Compounds ::= { { id { id cid 68858416 }, 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 }, element { o, o, 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, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 7, 9, 11, 14, 4, 5, 21, 22, 6, 8, 10, 23, 24, 7, 25, 12, 13, 26, 11, 27, 28, 29, 30, 31, 32, 33, 13, 34, 35, 15, 36, 37, 16, 17, 18, 38, 19, 39, 20, 40, 20, 41, 42 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -9191, 10, -4 }, { 17499, 10, -4 }, { -38499, 10, -4 }, { -34914, 10, -4 }, { -32, 10, -1 }, { -23624, 10, -4 }, { -20278, 10, -4 }, { -42859, 10, -4 }, { -2573, 10, -4 }, { -3597, 10, -3 }, { 12238, 10, -4 }, { -28221, 10, -4 }, { -39512, 10, -4 }, { 31361, 10, -4 }, { 36389, 10, -4 }, { 41438, 10, -4 }, { 36041, 10, -4 }, { 4614, 10, -3 }, { 40743, 10, -4 }, { 45793, 10, -4 }, { -49412, 10, -4 }, { -35514, 10, -4 }, { -21078, 10, -4 }, { -34907, 10, -4 }, { -17375, 10, -4 }, { -5168, 10, -3 }, { -6766, 10, -4 }, { -3573, 10, -4 }, { -31184, 10, -4 }, { -32887, 10, -4 }, { -46807, 10, -4 }, { 13684, 10, -4 }, { 17449, 10, -4 }, { -26137, 10, -4 }, { -45736, 10, -4 }, { 36897, 10, -4 }, { 32957, 10, -4 }, { 41742, 10, -4 }, { 32109, 10, -4 }, { 50066, 10, -4 }, { 40467, 10, -4 }, { 49451, 10, -4 } }, y { { -20109, 10, -4 }, { -16508, 10, -4 }, { 19035, 10, -4 }, { 523, 10, -3 }, { 29783, 10, -4 }, { -1037, 10, -4 }, { -13953, 10, -4 }, { -142, 10, -3 }, { -29506, 10, -4 }, { 43822, 10, -4 }, { -29474, 10, -4 }, { -20603, 10, -4 }, { -14337, 10, -4 }, { -15831, 10, -4 }, { -2061, 10, -4 }, { 1137, 10, -4 }, { 762, 10, -3 }, { 14017, 10, -4 }, { 20498, 10, -4 }, { 23697, 10, -4 }, { 20227, 10, -4 }, { 20525, 10, -4 }, { 28857, 10, -4 }, { 28293, 10, -4 }, { 4094, 10, -4 }, { 3353, 10, -4 }, { -3948, 10, -3 }, { -268, 10, -2 }, { 51253, 10, -4 }, { 45787, 10, -4 }, { 45205, 10, -4 }, { -31949, 10, -4 }, { -36859, 10, -4 }, { -30766, 10, -4 }, { -19536, 10, -4 }, { -23152, 10, -4 }, { -18401, 10, -4 }, { -6311, 10, -4 }, { 526, 10, -3 }, { 16509, 10, -4 }, { 28039, 10, -4 }, { 33726, 10, -4 } }, z { { 833, 10, -3 }, { 748, 10, -4 }, { 6283, 10, -4 }, { 1931, 10, -4 }, { -2545, 10, -4 }, { 7207, 10, -4 }, { 3141, 10, -4 }, { -7409, 10, -4 }, { -51, 10, -4 }, { 1733, 10, -4 }, { 321, 10, -3 }, { -6199, 10, -4 }, { -11473, 10, -4 }, { 3856, 10, -4 }, { 1108, 10, -4 }, { -11496, 10, -4 }, { 11143, 10, -4 }, { -14065, 10, -4 }, { 8575, 10, -4 }, { -4028, 10, -4 }, { 6152, 10, -4 }, { 16742, 10, -4 }, { -2137, 10, -4 }, { -13017, 10, -4 }, { 14476, 10, -4 }, { -11595, 10, -4 }, { 1652, 10, -4 }, { -10642, 10, -4 }, { -4722, 10, -4 }, { 12051, 10, -4 }, { 1058, 10, -4 }, { 13792, 10, -4 }, { -2982, 10, -4 }, { -941, 10, -3 }, { -18699, 10, -4 }, { -2157, 10, -4 }, { 14405, 10, -4 }, { -19405, 10, -4 }, { 20996, 10, -4 }, { -23879, 10, -4 }, { 16387, 10, -4 }, { -6027, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041AB23000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 522389, 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 { 25376, 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 18338797943784955586", "10670039 82 18336273422375305620", "10871710 139 18412263965184200159", "11059048 146 17983591714286309464", "12100795 323 17971187036807093364", "12596602 18 17023181698946431168", "13617811 41 18337656616814976253", "14251764 38 18410571756248079918", "14251764 75 18054519006503197329", "14347329 18 18335991964784386912", "14468879 13 18260839180493272153", "14848178 96 18408039606834152086", "15322535 138 18265600022871704936", "155225 5 18266463294545813956", "17868525 174 17828476973557946266", "20291156 8 10015596007881781986", "20398071 114 18412255125619915241", "20567600 9 18334020462989054630", "21049683 271 18191295187066531231", "21734292 116 18411698772857501681", "21860390 5 17623567553708764294", "21864079 5 18408886217770911938", "22393880 68 18271811202948288596", "235170 7 17060063695698472158", "23559900 14 17773313422598785230", "245318 6 17532951599479823676", "312425 83 17988652882467602598", "325973 47 17399794900037927932", "341906 21 18190455159481146746", "474 4 18187082840801129635", "5048184 11 18338521841427502673", "56633871 153 8790614727462062677", "6328613 192 18115029736211528724", "6371009 1 18265029406348224250", "7808743 9 18192999446704742216", "9981440 41 18335132141663698858" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39985, 10, -2 }, { 1184, 10, -2 }, { 459, 10, -2 }, { 11, 10, -1 }, { 563, 10, -2 }, { 273, 10, -2 }, { -17, 10, -2 }, { 821, 10, -2 }, { -213, 10, -2 }, { -337, 10, -2 }, { 27, 10, -2 }, { 59, 10, -2 }, { 11, 10, -2 }, { -104, 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 { 825977, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2295, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 61, 42, 41, 125, 128, 43, 21, 91, 134, 77, 132, 23, 78, 15, 129, 135, 141, 96, 85, 117, 28, 148, 4, 32, 122, 102, 133, 121, 45, 6, 114, 22, 126, 72, 17, 142, 10, 74, 138, 115, 71, 60, 147, 25, 104, 53, 19, 63, 83, 119, 5, 2, 103, 79, 34, 81, 9, 26, 70, 47, 65, 127, 110, 48, 108, 16, 69, 14, 55, 76, 87, 109, 97, 95, 143, 123, 146, 113, 13, 3, 62, 44, 116, 56, 80, 52, 139, 20, 84, 57, 89, 144, 36, 94, 136, 46, 106, 40, 54, 58, 75, 64, 24, 7, 82, 67, 90, 27, 130, 37, 105, 118, 30, 124, 131, 50, 92, 39, 18, 12, 100, 98, 68, 38, 35, 120, 88, 59, 51, 66, 99, 140, 86, 111, 29, 101, 137, 11, 107, 112, 31, 49, 93, 8, 145, 73, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.36", "11 0.28", "12 -0.15", "13 -0.15", "14 0.42", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.56", "20 -0.15", "25 0.15", "26 0.15", "3 0.14", "34 0.15", "35 0.15", "38 0.15", "39 0.15", "4 -0.14", "40 0.15", "41 0.15", "42 0.15", "6 -0.15", "7 0.08", "8 -0.15", "9 0.28" } }, { 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 { 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 1 acceptor", "1 10 hydrophobe", "1 2 acceptor", "6 15 16 17 18 19 20 rings", "6 4 6 7 8 12 13 rings" } } }, count { heavy-atom 20, 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 } } }