PC-Compounds ::= { { id { id cid 5329102 }, 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 }, element { f, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 19, 19, 20, 20, 20, 21, 22, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 28, 16, 23, 8, 14, 15, 11, 13, 34, 12, 16, 40, 21, 23, 53, 12, 30, 31, 10, 13, 16, 11, 20, 18, 32, 33, 22, 24, 35, 36, 25, 37, 38, 18, 19, 23, 39, 21, 26, 41, 42, 43, 27, 44, 45, 46, 47, 48, 49, 50, 51, 52, 28, 54, 29, 55, 29, 56 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 17, ltop 19, lbottom 23, right 18, rtop 39, rbottom 11, parity opposite, type planar } }, 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 }, conformers { { x { { 73421, 10, -4 }, { -31676, 10, -4 }, { 2166, 10, -3 }, { -68561, 10, -4 }, { 675, 10, -3 }, { -31485, 10, -4 }, { 44453, 10, -4 }, { -55025, 10, -4 }, { -11875, 10, -4 }, { -1856, 10, -4 }, { 9279, 10, -4 }, { -44965, 10, -4 }, { -6279, 10, -4 }, { -78331, 10, -4 }, { -6984, 10, -3 }, { -25446, 10, -4 }, { 32742, 10, -4 }, { 22519, 10, -4 }, { 46466, 10, -4 }, { -3372, 10, -4 }, { 53142, 10, -4 }, { -11962, 10, -4 }, { 31617, 10, -4 }, { -77189, 10, -4 }, { -8372, 10, -3 }, { 53108, 10, -4 }, { 66499, 10, -4 }, { 66648, 10, -4 }, { 73278, 10, -4 }, { -5378, 10, -3 }, { -52534, 10, -4 }, { -44528, 10, -4 }, { -47212, 10, -4 }, { 13303, 10, -4 }, { -88534, 10, -4 }, { -77276, 10, -4 }, { -63145, 10, -4 }, { -67537, 10, -4 }, { 24003, 10, -4 }, { -2673, 10, -3 }, { -7812, 10, -4 }, { 636, 10, -3 }, { -9426, 10, -4 }, { -5335, 10, -4 }, { -13582, 10, -4 }, { -2156, 10, -3 }, { -86012, 10, -4 }, { -76768, 10, -4 }, { -68511, 10, -4 }, { -91279, 10, -4 }, { -86838, 10, -4 }, { -83727, 10, -4 }, { 47255, 10, -4 }, { 48109, 10, -4 }, { 71591, 10, -4 }, { 83801, 10, -4 } }, y { { -19332, 10, -4 }, { 17851, 10, -4 }, { 12214, 10, -4 }, { -7407, 10, -4 }, { 17829, 10, -4 }, { -4445, 10, -4 }, { 6024, 10, -4 }, { -4874, 10, -4 }, { 9254, 10, -4 }, { -763, 10, -4 }, { 4914, 10, -4 }, { -7178, 10, -4 }, { 20648, 10, -4 }, { -4842, 10, -4 }, { -21164, 10, -4 }, { 8201, 10, -4 }, { 935, 10, -4 }, { 47, 10, -4 }, { -3695, 10, -4 }, { -1464, 10, -3 }, { -357, 10, -4 }, { 34047, 10, -4 }, { 7243, 10, -4 }, { 9391, 10, -4 }, { -23738, 10, -4 }, { -10109, 10, -4 }, { -323, 10, -3 }, { -13116, 10, -4 }, { -9709, 10, -4 }, { 5541, 10, -4 }, { -11165, 10, -4 }, { -17599, 10, -4 }, { -902, 10, -4 }, { 24355, 10, -4 }, { -577, 10, -3 }, { -11895, 10, -4 }, { -2305, 10, -3 }, { -28521, 10, -4 }, { -4713, 10, -4 }, { -11951, 10, -4 }, { -21027, 10, -4 }, { -18985, 10, -4 }, { -15137, 10, -4 }, { 40203, 10, -4 }, { 3931, 10, -3 }, { 3329, 10, -3 }, { 1179, 10, -3 }, { 1669, 10, -3 }, { 10794, 10, -4 }, { -24792, 10, -4 }, { -15838, 10, -4 }, { -3316, 10, -3 }, { 9284, 10, -4 }, { -12785, 10, -4 }, { -603, 10, -4 }, { -12163, 10, -4 } }, z { { 20237, 10, -4 }, { -8482, 10, -4 }, { -18222, 10, -4 }, { -641, 10, -4 }, { 9513, 10, -4 }, { -2615, 10, -4 }, { -18711, 10, -4 }, { 4124, 10, -4 }, { 98, 10, -3 }, { 942, 10, -4 }, { 6216, 10, -4 }, { -7057, 10, -4 }, { 6329, 10, -4 }, { 996, 10, -3 }, { -5491, 10, -4 }, { -3592, 10, -4 }, { 284, 10, -4 }, { 8814, 10, -4 }, { 2033, 10, -4 }, { -3924, 10, -4 }, { -9788, 10, -4 }, { 8793, 10, -4 }, { -13294, 10, -4 }, { 15152, 10, -4 }, { -11106, 10, -4 }, { 12317, 10, -4 }, { -118, 10, -2 }, { 10487, 10, -4 }, { -1455, 10, -4 }, { 7277, 10, -4 }, { 12775, 10, -4 }, { -10307, 10, -4 }, { -15756, 10, -4 }, { 13618, 10, -4 }, { 6102, 10, -4 }, { 183, 10, -2 }, { -13923, 10, -4 }, { 2315, 10, -4 }, { 18477, 10, -4 }, { 2245, 10, -4 }, { 3774, 10, -4 }, { -6478, 10, -4 }, { -13026, 10, -4 }, { 14967, 10, -4 }, { -668, 10, -4 }, { 14005, 10, -4 }, { 21197, 10, -4 }, { 6994, 10, -4 }, { 21671, 10, -4 }, { -3264, 10, -4 }, { -18026, 10, -4 }, { -16707, 10, -4 }, { -27887, 10, -4 }, { 21559, 10, -4 }, { -21002, 10, -4 }, { -2612, 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 "005150CE00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 673697, 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 { 50835, 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 14620793807845153434", "10299344 5 18261115179835209019", "11297750 10 11525465161715668841", "11386260 185 14851614284656013006", "11963148 33 18341888602236366335", "12035758 1 17060611214082227294", "12166972 35 18113620092836696276", "12236239 1 18114744837734452192", "13673619 4 18410571808310401037", "13862211 1 18413387657293372491", "14068700 675 18410576192833960316", "14294032 229 18125175843917468385", "150020 25 15140680302529163619", "15003188 100 15140968378474749068", "15131766 46 13900469712233545466", "15183329 4 17095518500487427307", "15301273 46 17060341799120482763", "21150785 3 17676491653206981766", "21267235 1 18413390938242120320", "21315759 40 18407762547347721615", "21521239 73 17312819373236748218", "21792934 111 18202557376378000761", "21792961 116 18261384500117730157", "221357 26 16370440056013813412", "22224240 67 15267340716947589901", "22956985 138 17907581325267054822", "23035841 295 18409167718939425827", "23522609 53 18193305020933686381", "23559900 14 17096093600634505193", "23569917 315 18188772730930359418", "23576562 1 15648179780508506935", "249057 3 16805608104669976795", "3004659 81 18187080680526914610", "3383291 50 17774722060841176903", "4098825 35 17168137889427992853", "4169191 19 11312062041556035723", "4340502 62 14405189481927764900", "439807 62 18187082858328690691", "5219985 9 18410293618862372049", "5283156 175 18186522085564862409", "57527293 21 16987696010207978022", "59682541 52 15647323122708980634" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55787, 10, -2 }, { 2461, 10, -2 }, { 227, 10, -2 }, { 146, 10, -2 }, { 211, 10, -1 }, { 112, 10, -2 }, { 3, 10, -2 }, { -1706, 10, -2 }, { -359, 10, -2 }, { 297, 10, -2 }, { -23, 10, -2 }, { -176, 10, -2 }, { -8, 10, -2 }, { -26, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1194901, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3146, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 23, 14, 32, 15, 35, 36, 13, 20, 17, 38, 34, 29, 37, 11, 41, 39, 8, 5, 33, 10, 1, 16, 30, 9, 2, 4, 40, 22, 7, 6, 28, 12, 24, 18, 26, 27, 31, 19, 25, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.19", "10 -0.18", "11 -0.2", "12 0.3", "13 -0.33", "14 0.27", "15 0.27", "16 0.72", "17 -0.01", "18 -0.11", "19 0.03", "2 -0.57", "20 0.18", "21 0.12", "22 0.18", "23 0.62", "26 -0.15", "27 -0.15", "28 0.19", "29 -0.15", "3 -0.57", "34 0.27", "39 0.15", "4 -0.81", "40 0.37", "5 0.03", "53 0.37", "54 0.15", "55 0.15", "56 0.15", "6 -0.73", "7 -0.55", "8 0.27", "9 -0.09" } }, { 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 { 82, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 donor", "5 5 9 10 11 13 rings", "5 7 17 19 21 23 rings", "6 19 21 26 27 28 29 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }