PC-Compounds ::= { { id { id cid 44299148 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 34, 34, 35 }, aid2 { 8, 10, 9, 31, 26, 8, 13, 17, 10, 14, 19, 11, 30, 44, 24, 26, 50, 9, 18, 11, 36, 12, 37, 12, 38, 39, 40, 14, 15, 16, 20, 21, 22, 23, 20, 25, 41, 42, 43, 23, 28, 27, 22, 24, 26, 29, 45, 46, 32, 47, 33, 48, 34, 49, 35, 51, 52, 53, 54, 55, 56, 57, 33, 58, 59, 35, 60, 61 }, order { 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, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 4, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 8, bottom 11, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 5, bottom 12, below 37, parity any, type tetrahedral }, tetrahedral { center 11, above 6, top 9, bottom 12, below 38, parity clockwise, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 1032, 10, -3 }, { 38486, 10, -4 }, { -45835, 10, -4 }, { 15816, 10, -4 }, { -9112, 10, -4 }, { 13297, 10, -4 }, { -29108, 10, -4 }, { 20918, 10, -4 }, { 27664, 10, -4 }, { 916, 10, -4 }, { 18067, 10, -4 }, { 6661, 10, -4 }, { 2981, 10, -4 }, { -8883, 10, -4 }, { 69, 10, -3 }, { -21233, 10, -4 }, { 23331, 10, -4 }, { 30582, 10, -4 }, { -2265, 10, -3 }, { 14652, 10, -4 }, { -11274, 10, -4 }, { -22695, 10, -4 }, { -30059, 10, -4 }, { -14699, 10, -4 }, { 37301, 10, -4 }, { -34202, 10, -4 }, { 20399, 10, -4 }, { -29067, 10, -4 }, { -4405, 10, -3 }, { 8943, 10, -4 }, { 48203, 10, -4 }, { 42556, 10, -4 }, { 34211, 10, -4 }, { -42851, 10, -4 }, { -50275, 10, -4 }, { 31644, 10, -4 }, { -4266, 10, -4 }, { 23517, 10, -4 }, { -1264, 10, -4 }, { 10872, 10, -4 }, { 26516, 10, -4 }, { 40555, 10, -4 }, { 31906, 10, -4 }, { 20891, 10, -4 }, { -12114, 10, -4 }, { -10472, 10, -4 }, { 44322, 10, -4 }, { 1401, 10, -3 }, { -23426, 10, -4 }, { -34917, 10, -4 }, { -50262, 10, -4 }, { 457, 10, -4 }, { 17074, 10, -4 }, { 5619, 10, -4 }, { 56572, 10, -4 }, { 44289, 10, -4 }, { 52049, 10, -4 }, { 53335, 10, -4 }, { 38392, 10, -4 }, { -47783, 10, -4 }, { -61011, 10, -4 } }, y { { -18632, 10, -4 }, { -14924, 10, -4 }, { 23955, 10, -4 }, { 1075, 10, -4 }, { -15631, 10, -4 }, { -17926, 10, -4 }, { 40275, 10, -4 }, { -11644, 10, -4 }, { -20944, 10, -4 }, { -25129, 10, -4 }, { -27255, 10, -4 }, { -33793, 10, -4 }, { 5802, 10, -4 }, { -2104, 10, -4 }, { 19804, 10, -4 }, { 5108, 10, -4 }, { 12732, 10, -4 }, { -934, 10, -3 }, { -1857, 10, -3 }, { 23835, 10, -4 }, { 26627, 10, -4 }, { 188, 10, -2 }, { -6616, 10, -4 }, { 40882, 10, -4 }, { 14815, 10, -4 }, { 27435, 10, -4 }, { 36581, 10, -4 }, { -31132, 10, -4 }, { -7947, 10, -4 }, { -25084, 10, -4 }, { -24545, 10, -4 }, { 2752, 10, -3 }, { 38328, 10, -4 }, { -31904, 10, -4 }, { -20453, 10, -4 }, { -29356, 10, -4 }, { -31975, 10, -4 }, { -35282, 10, -4 }, { -37466, 10, -4 }, { -42771, 10, -4 }, { -1962, 10, -4 }, { -6108, 10, -4 }, { -18605, 10, -4 }, { -11633, 10, -4 }, { 47505, 10, -4 }, { 44411, 10, -4 }, { 6695, 10, -4 }, { 45188, 10, -4 }, { -40246, 10, -4 }, { 48379, 10, -4 }, { 732, 10, -4 }, { -31692, 10, -4 }, { -30901, 10, -4 }, { -1783, 10, -3 }, { -19161, 10, -4 }, { -31483, 10, -4 }, { -30002, 10, -4 }, { 28876, 10, -4 }, { 48161, 10, -4 }, { -41581, 10, -4 }, { -21166, 10, -4 } }, z { { 17664, 10, -4 }, { -6353, 10, -4 }, { -3822, 10, -4 }, { 5913, 10, -4 }, { 5394, 10, -4 }, { -19732, 10, -4 }, { -4982, 10, -4 }, { 11076, 10, -4 }, { 594, 10, -4 }, { 9422, 10, -4 }, { -9539, 10, -4 }, { -1822, 10, -4 }, { 3943, 10, -4 }, { 3784, 10, -4 }, { 1113, 10, -4 }, { 1183, 10, -4 }, { 3224, 10, -4 }, { 22958, 10, -4 }, { 364, 10, -3 }, { 868, 10, -4 }, { -923, 10, -4 }, { -784, 10, -4 }, { 1287, 10, -4 }, { -3732, 10, -4 }, { 2737, 10, -4 }, { -3332, 10, -4 }, { -1599, 10, -4 }, { 405, 10, -3 }, { -639, 10, -4 }, { -31619, 10, -4 }, { -10243, 10, -4 }, { 221, 10, -4 }, { -1872, 10, -4 }, { 2117, 10, -4 }, { -198, 10, -4 }, { 6504, 10, -4 }, { 16251, 10, -4 }, { -14665, 10, -4 }, { -8426, 10, -4 }, { 2935, 10, -4 }, { 29986, 10, -4 }, { 19955, 10, -4 }, { 28697, 10, -4 }, { -22338, 10, -4 }, { 4564, 10, -4 }, { -13169, 10, -4 }, { 4178, 10, -4 }, { -3415, 10, -4 }, { 5821, 10, -4 }, { -6882, 10, -4 }, { -2533, 10, -4 }, { -29643, 10, -4 }, { -36091, 10, -4 }, { -39117, 10, -4 }, { -14791, 10, -4 }, { -1772, 10, -3 }, { -157, 10, -3 }, { -96, 10, -4 }, { -3816, 10, -4 }, { 2426, 10, -4 }, { -1708, 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 "02A3F38C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1487013, 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 { 82322, 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 { "10006869 2 18192977438617123513", "10675989 125 18116974638846927863", "10967382 1 17903635525092802225", "1100329 8 18192707852168118369", "11513181 2 18272369827563857374", "11578080 2 14470840247997748649", "12107698 1 18410570686838679070", "12553582 1 17904753389226856920", "12788726 201 17973443501435348640", "13140716 1 18336811014251208088", "1361 2 17692248960192073607", "140371 6 17984705511233306848", "14223421 5 18410011052573279361", "14790565 3 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10, -2 }, { 606, 10, -2 }, { 141, 10, -2 }, { 309, 10, -2 }, { 351, 10, -2 }, { 61, 10, -2 }, { -5, 10, -1 }, { 8, 10, -2 }, { -2, 10, -1 }, { 147, 10, -2 }, { -102, 10, -2 }, { -155, 10, -2 }, { 107, 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 { 1571724, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3488, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.56", "10 0.54", "11 0.27", "13 -0.05", "14 -0.05", "15 -0.01", "16 -0.01", "17 -0.15", "19 -0.15", "2 -0.56", "21 -0.14", "22 0.09", "24 0.44", "25 -0.15", "26 0.54", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.27", "31 0.28", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.04", "44 0.36", "47 0.15", "48 0.15", "49 0.15", "5 -0.04", "50 0.37", "51 0.15", "58 0.15", "59 0.15", "6 -0.9", "60 0.15", "61 0.15", "7 -0.73", "8 0.54", "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 { 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 { "16", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 6 cation", "1 6 donor", "1 7 donor", "5 4 13 15 17 20 rings", "5 5 14 16 19 23 rings", "5 7 21 22 24 26 rings", "6 1 8 9 10 11 12 rings", "6 13 14 15 16 21 22 rings", "6 17 20 25 27 32 33 rings", "6 19 23 28 29 34 35 rings", "7 1 4 5 8 10 13 14 rings" } } }, count { heavy-atom 35, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }