PC-Compounds ::= { { id { id cid 69928706 }, 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 { f, o, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 19, 7, 10, 13, 8, 9, 12, 19, 20, 22, 17, 20, 8, 11, 28, 29, 30, 10, 31, 32, 33, 34, 35, 36, 37, 14, 15, 38, 39, 40, 16, 41, 18, 42, 17, 19, 18, 43, 21, 23, 24, 44, 45, 46, 25, 47, 26, 48, 27, 49, 27, 50 }, order { single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 11, below 28, 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, 47, 48, 49, 50 }, conformers { { x { { -81169, 10, -4 }, { -3183, 10, -4 }, { 65819, 10, -4 }, { 37373, 10, -4 }, { -21624, 10, -4 }, { -18154, 10, -4 }, { 599, 10, -2 }, { 46098, 10, -4 }, { 43195, 10, -4 }, { 56853, 10, -4 }, { 68724, 10, -4 }, { 23496, 10, -4 }, { 7903, 10, -3 }, { 15049, 10, -4 }, { 18121, 10, -4 }, { 1178, 10, -4 }, { -4324, 10, -4 }, { 4279, 10, -4 }, { -7931, 10, -4 }, { -26054, 10, -4 }, { -40559, 10, -4 }, { -3101, 10, -3 }, { -47773, 10, -4 }, { -47065, 10, -4 }, { -61491, 10, -4 }, { -60783, 10, -4 }, { -67996, 10, -4 }, { 58501, 10, -4 }, { 47311, 10, -4 }, { 41593, 10, -4 }, { 44179, 10, -4 }, { 36848, 10, -4 }, { 55581, 10, -4 }, { 61206, 10, -4 }, { 71323, 10, -4 }, { 77998, 10, -4 }, { 63524, 10, -4 }, { 86394, 10, -4 }, { 82818, 10, -4 }, { 78835, 10, -4 }, { 19251, 10, -4 }, { 24388, 10, -4 }, { 224, 10, -4 }, { -3742, 10, -3 }, { -3726, 10, -3 }, { -259, 10, -2 }, { -42803, 10, -4 }, { -41539, 10, -4 }, { -67111, 10, -4 }, { -65852, 10, -4 } }, y { { -9111, 10, -4 }, { 28141, 10, -4 }, { 1388, 10, -4 }, { -1456, 10, -4 }, { 14104, 10, -4 }, { -9039, 10, -4 }, { -7369, 10, -4 }, { -12548, 10, -4 }, { 8054, 10, -4 }, { 12747, 10, -4 }, { -19501, 10, -4 }, { -3233, 10, -4 }, { 6472, 10, -4 }, { 7582, 10, -4 }, { -1581, 10, -3 }, { 574, 10, -3 }, { -6827, 10, -4 }, { -17592, 10, -4 }, { 17105, 10, -4 }, { 1013, 10, -4 }, { -1658, 10, -4 }, { 25205, 10, -4 }, { -618, 10, -4 }, { -5216, 10, -4 }, { -3139, 10, -4 }, { -7737, 10, -4 }, { -6699, 10, -4 }, { -161, 10, -3 }, { -19465, 10, -4 }, { -18127, 10, -4 }, { 3241, 10, -4 }, { 16885, 10, -4 }, { 1888, 10, -3 }, { 19198, 10, -4 }, { -25102, 10, -4 }, { -16533, 10, -4 }, { -26351, 10, -4 }, { -1607, 10, -4 }, { 13423, 10, -4 }, { 11699, 10, -4 }, { 17366, 10, -4 }, { -24429, 10, -4 }, { -27464, 10, -4 }, { 25944, 10, -4 }, { 23191, 10, -4 }, { 34756, 10, -4 }, { 2152, 10, -4 }, { -6047, 10, -4 }, { -2328, 10, -4 }, { -10504, 10, -4 } }, z { { 3, 10, -2 }, { -5716, 10, -4 }, { 3281, 10, -4 }, { 1458, 10, -4 }, { -2429, 10, -4 }, { 2183, 10, -4 }, { -7072, 10, -4 }, { -2482, 10, -4 }, { 10952, 10, -4 }, { 5979, 10, -4 }, { -10344, 10, -4 }, { 1634, 10, -4 }, { -514, 10, -4 }, { -829, 10, -4 }, { 4274, 10, -4 }, { -64, 10, -3 }, { 1996, 10, -4 }, { 4451, 10, -4 }, { -317, 10, -3 }, { -7, 10, -4 }, { 75, 10, -4 }, { -4226, 10, -4 }, { 11968, 10, -4 }, { -1174, 10, -3 }, { 12047, 10, -4 }, { -11661, 10, -4 }, { 233, 10, -4 }, { -16333, 10, -4 }, { 5963, 10, -4 }, { -10797, 10, -4 }, { 20769, 10, -4 }, { 12324, 10, -4 }, { -3045, 10, -4 }, { 13712, 10, -4 }, { -1292, 10, -4 }, { -15341, 10, -4 }, { -17135, 10, -4 }, { -1035, 10, -4 }, { 7071, 10, -4 }, { -10143, 10, -4 }, { -3025, 10, -4 }, { 6378, 10, -4 }, { 6543, 10, -4 }, { 4606, 10, -4 }, { -12976, 10, -4 }, { -5662, 10, -4 }, { 21229, 10, -4 }, { -21063, 10, -4 }, { 21304, 10, -4 }, { -20858, 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 "042B070200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 910892, 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 { 35554, 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 { "10 15 18114176484717590616", "10050765 1 18120089477098135171", "10299344 5 17418375800437940438", "10591671 39 17967253087576777558", "10670039 82 18041564629455448860", "11315181 36 16660366987376647261", "11524674 6 15482667996437459295", "11719270 70 16588297276919740106", "11963148 33 18186798110429795555", "12166972 35 18272936024887360360", "12236239 1 17917993884732182107", "12403259 415 18343292657330940128", "12516196 113 18410854373928918241", "12616971 3 13901895726868792208", "12838862 33 18262500572970561795", "12916748 109 18335140874096172922", "13140716 1 18119250812278173689", "13533116 47 17846218831049973858", "13617811 41 18040440992885536612", "13782708 43 18271525295681723838", "13862211 1 18335135379978738363", "14123256 10 18260546727422019974", 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10, -2 }, { -54, 10, -2 }, { -9, 10, -2 }, { 92, 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 { 1136272, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2864, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.19", "10 0.27", "12 0.1", "13 0.27", "14 -0.15", "15 -0.15", "16 0.09", "17 0.18", "18 -0.15", "19 0.54", "2 -0.57", "20 0.42", "21 0.09", "22 0.3", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.19", "3 -0.81", "4 -0.84", "41 0.15", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.42", "50 0.15", "6 -0.63", "7 0.27", "8 0.37", "9 0.37" } }, { 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 { 32, 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 2 acceptor", "1 3 cation", "1 4 cation", "6 12 14 15 16 17 18 rings", "6 21 23 24 25 26 27 rings", "6 3 4 7 8 9 10 rings", "6 5 6 16 17 19 20 rings" } } }, count { heavy-atom 27, 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 } } }