PC-Compounds ::= { { id { id cid 56190355 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 21, 26, 15, 20, 6, 7, 11, 8, 15, 37, 8, 12, 9, 29, 30, 14, 18, 19, 13, 15, 31, 32, 33, 34, 35, 16, 36, 20, 38, 39, 17, 40, 17, 41, 42, 22, 43, 23, 44, 21, 25, 24, 45, 24, 46, 47, 27, 48, 27, 28, 49, 50, 51, 52 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, 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, 48, 49, 50, 51, 52 }, conformers { { x { { 52733, 10, -4 }, { -16717, 10, -4 }, { 29233, 10, -4 }, { -29573, 10, -4 }, { -16396, 10, -4 }, { -35529, 10, -4 }, { -26582, 10, -4 }, { -29088, 10, -4 }, { -12862, 10, -4 }, { 2834, 10, -4 }, { -26329, 10, -4 }, { -48038, 10, -4 }, { 1273, 10, -3 }, { -35154, 10, -4 }, { -11227, 10, -4 }, { -54106, 10, -4 }, { -47664, 10, -4 }, { -1775, 10, -4 }, { -11227, 10, -4 }, { 26548, 10, -4 }, { 3715, 10, -3 }, { 10952, 10, -4 }, { 1498, 10, -4 }, { 12587, 10, -4 }, { 36355, 10, -4 }, { 58462, 10, -4 }, { 48701, 10, -4 }, { 72482, 10, -4 }, { -2711, 10, -3 }, { -34007, 10, -4 }, { 6364, 10, -4 }, { 2149, 10, -4 }, { -29823, 10, -4 }, { -15521, 10, -4 }, { -31131, 10, -4 }, { -53262, 10, -4 }, { -11366, 10, -4 }, { 9111, 10, -4 }, { 13738, 10, -4 }, { -30328, 10, -4 }, { -63849, 10, -4 }, { -52361, 10, -4 }, { -2909, 10, -4 }, { -1978, 10, -3 }, { 1959, 10, -3 }, { 2776, 10, -4 }, { 22494, 10, -4 }, { 27418, 10, -4 }, { 50285, 10, -4 }, { 74673, 10, -4 }, { 79455, 10, -4 }, { 74473, 10, -4 } }, y { { -8254, 10, -4 }, { -36518, 10, -4 }, { -23314, 10, -4 }, { 9372, 10, -4 }, { -13304, 10, -4 }, { 191, 10, -3 }, { 23419, 10, -4 }, { -9185, 10, -4 }, { 25153, 10, -4 }, { -26234, 10, -4 }, { 3029, 10, -4 }, { 5784, 10, -4 }, { -17657, 10, -4 }, { -16408, 10, -4 }, { -26228, 10, -4 }, { -1439, 10, -4 }, { -12535, 10, -4 }, { 26419, 10, -4 }, { 25498, 10, -4 }, { -17146, 10, -4 }, { -8893, 10, -4 }, { 28029, 10, -4 }, { 27109, 10, -4 }, { 28375, 10, -4 }, { -1282, 10, -4 }, { 2225, 10, -4 }, { 5158, 10, -4 }, { 6919, 10, -4 }, { 28726, 10, -4 }, { 28432, 10, -4 }, { -3661, 10, -3 }, { -22743, 10, -4 }, { 9195, 10, -4 }, { 1726, 10, -4 }, { -6765, 10, -4 }, { 14337, 10, -4 }, { -6266, 10, -4 }, { -7351, 10, -4 }, { -21681, 10, -4 }, { -24893, 10, -4 }, { 1572, 10, -4 }, { -18112, 10, -4 }, { 26159, 10, -4 }, { 24524, 10, -4 }, { 29, 10, -1 }, { 2737, 10, -3 }, { 29635, 10, -4 }, { -302, 10, -4 }, { 11611, 10, -4 }, { 13516, 10, -4 }, { -1512, 10, -4 }, { 12546, 10, -4 } }, z { { 6817, 10, -4 }, { -1949, 10, -4 }, { 16537, 10, -4 }, { 12755, 10, -4 }, { 1581, 10, -4 }, { 2337, 10, -4 }, { 10903, 10, -4 }, { -3135, 10, -4 }, { 4998, 10, -4 }, { 7743, 10, -4 }, { 25361, 10, -4 }, { -2467, 10, -4 }, { -137, 10, -4 }, { -1341, 10, -3 }, { 1848, 10, -4 }, { -12743, 10, -4 }, { -18214, 10, -4 }, { 13365, 10, -4 }, { -8849, 10, -4 }, { 6253, 10, -4 }, { -253, 10, -4 }, { 7885, 10, -4 }, { -1433, 10, -3 }, { -5963, 10, -4 }, { -11708, 10, -4 }, { -5453, 10, -4 }, { -14721, 10, -4 }, { -5054, 10, -4 }, { 20502, 10, -4 }, { 4563, 10, -4 }, { 8131, 10, -4 }, { 18123, 10, -4 }, { 33717, 10, -4 }, { 2649, 10, -3 }, { 26429, 10, -4 }, { 1742, 10, -4 }, { 6912, 10, -4 }, { -951, 10, -4 }, { -10284, 10, -4 }, { -18155, 10, -4 }, { -1648, 10, -3 }, { -26263, 10, -4 }, { 2417, 10, -3 }, { -15481, 10, -4 }, { 14396, 10, -4 }, { -25112, 10, -4 }, { -10231, 10, -4 }, { -17737, 10, -4 }, { -23269, 10, -4 }, { -13518, 10, -4 }, { -5541, 10, -4 }, { 4128, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0359659300000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 879193, 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 { 35522, 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 { "10670039 82 18338805520550565886", "10871710 139 18340488846803000305", "1100329 8 18337677528171320817", "11479125 193 15505785366288409428", "11513181 2 18057332686379894198", "12788726 201 18342174423460354376", "13615921 28 18201152273637076989", "13911987 19 18335410258450542463", "13947920 75 18343585144645800638", "14068700 675 18131342034037578673", "14394314 77 18411705357084993385", "14464042 87 18410571777902310062", "14765038 42 18200053754131422320", "14840074 17 18335998475242579857", "14910302 57 17417527999948649614", "14931854 50 18409726253223174030", "15297060 5 17988933227509315314", "15575132 122 18262518078856463893", "16090146 7 17346607391945975495", "17492 54 18334290963770299371", "18336668 15 18334017223903380876", "19319366 153 17968087608376453882", "20771845 165 18044079379620335541", "21304303 64 18113618950617702789", "2132832 1 17607502658525435882", "21857420 4 15186497118755505895", "23559900 14 18056189404851505193", "392239 28 18343587318142274624", "463206 1 18340210803188979473", "469060 322 18040435486505633716", "484989 97 18120088640450678151", "6036956 94 18114756996239164260" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55838, 10, -2 }, { 126, 10, -1 }, { 399, 10, -2 }, { 169, 10, -2 }, { 1446, 10, -2 }, { 52, 10, -2 }, { 31, 10, -2 }, { -191, 10, -2 }, { -435, 10, -2 }, { -11, 10, -1 }, { 46, 10, -2 }, { -98, 10, -2 }, { 24, 10, -2 }, { -196, 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 { 1172527, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 315, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 49, 16, 37, 80, 1, 51, 7, 75, 66, 55, 24, 9, 26, 60, 40, 70, 71, 45, 72, 41, 74, 28, 50, 61, 22, 62, 38, 43, 67, 64, 27, 32, 36, 81, 44, 82, 63, 58, 77, 56, 8, 30, 33, 78, 5, 52, 57, 31, 48, 25, 73, 76, 79, 42, 19, 17, 59, 18, 23, 2, 12, 29, 53, 14, 6, 69, 35, 34, 68, 39, 54, 20, 13, 46, 21, 4, 15, 10, 47, 11, 65 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "10 0.06", "11 0.37", "12 -0.15", "13 0.06", "14 -0.15", "15 0.57", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.59", "21 -0.05", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 0.18", "3 -0.57", "36 0.15", "37 0.37", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.55", "6 0.1", "7 0.51", "8 0.12", "9 -0.14" } }, { 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 { 9, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "5 1 21 25 26 27 rings", "6 6 8 12 14 16 17 rings", "6 9 18 19 22 23 24 rings" } } }, count { heavy-atom 28, 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 25 } } }