PC-Compounds ::= { { id { id cid 46494969 }, 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 }, element { o, o, o, o, o, n, n, n, 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 }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20 }, aid2 { 17, 18, 14, 18, 7, 7, 8, 14, 25, 11, 16, 10, 12, 14, 11, 21, 13, 15, 22, 15, 23, 24, 18, 19, 20, 26, 27, 28, 29, 30, 31, 32, 33 }, order { single, single, double, double, single, double, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop -1, lbottom 6, right 16, rtop 19, rbottom 18, 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 }, conformers { { x { { 46832, 10, -4 }, { -1151, 10, -4 }, { 43723, 10, -4 }, { -54061, 10, -4 }, { -34302, 10, -4 }, { 4361, 10, -4 }, { -42011, 10, -4 }, { 17477, 10, -4 }, { -1861, 10, -3 }, { -23581, 10, -4 }, { -36941, 10, -4 }, { -26999, 10, -4 }, { -4533, 10, -3 }, { -438, 10, -3 }, { -40359, 10, -4 }, { 25409, 10, -4 }, { 60901, 10, -4 }, { 39917, 10, -4 }, { 21818, 10, -4 }, { 67286, 10, -4 }, { -17178, 10, -4 }, { -23304, 10, -4 }, { -55788, 10, -4 }, { -46886, 10, -4 }, { 1579, 10, -4 }, { 6265, 10, -3 }, { 65236, 10, -4 }, { 18279, 10, -4 }, { 30487, 10, -4 }, { 13992, 10, -4 }, { 78077, 10, -4 }, { 6547, 10, -3 }, { 62929, 10, -4 } }, y { { -4487, 10, -4 }, { 25577, 10, -4 }, { 2427, 10, -4 }, { -19989, 10, -4 }, { -26641, 10, -4 }, { 3476, 10, -4 }, { -17693, 10, -4 }, { 5647, 10, -4 }, { 11144, 10, -4 }, { -1761, 10, -4 }, { -456, 10, -3 }, { 21251, 10, -4 }, { 5546, 10, -4 }, { 14131, 10, -4 }, { 18452, 10, -4 }, { -4528, 10, -4 }, { -2043, 10, -4 }, { -1776, 10, -4 }, { -18646, 10, -4 }, { -5525, 10, -4 }, { -9582, 10, -4 }, { 31356, 10, -4 }, { 3735, 10, -4 }, { 26321, 10, -4 }, { -5743, 10, -4 }, { 853, 10, -3 }, { -8238, 10, -4 }, { -18961, 10, -4 }, { -25242, 10, -4 }, { -22342, 10, -4 }, { -3772, 10, -4 }, { -16028, 10, -4 }, { 469, 10, -4 } }, z { { 5254, 10, -4 }, { -6087, 10, -4 }, { -16718, 10, -4 }, { 1877, 10, -4 }, { -4996, 10, -4 }, { -1927, 10, -4 }, { -761, 10, -4 }, { -4409, 10, -4 }, { 53, 10, -4 }, { -177, 10, -3 }, { 1105, 10, -4 }, { 4751, 10, -4 }, { 5803, 10, -4 }, { -301, 10, -3 }, { 7624, 10, -4 }, { -3312, 10, -4 }, { 4442, 10, -4 }, { -5973, 10, -4 }, { 335, 10, -4 }, { 17718, 10, -4 }, { -5749, 10, -4 }, { 6279, 10, -4 }, { 8148, 10, -4 }, { 11291, 10, -4 }, { 1208, 10, -4 }, { 215, 10, -3 }, { -3491, 10, -4 }, { 10675, 10, -4 }, { -619, 10, -4 }, { -6349, 10, -4 }, { 17449, 10, -4 }, { 2023, 10, -3 }, { 2578, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C574F900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 528926, 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 { 40687, 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 17775273990034110194", "10616163 171 18341341036939408951", "10912923 1 18186811274841186308", "11046707 91 18410578400926587621", "11315181 36 18408040718967106481", "12236239 1 17894911824055318524", "12523318 42 18272930518416903171", "12616971 3 17676496020898818292", "12670543 26 8142089788736055304", "12838862 33 18339065018174016601", "12839892 36 18337662032568231114", "13668630 136 15502381110246876424", "13911882 115 17917439713476084686", "14341114 328 18335148570255691292", "14429380 30 18123465248664047895", "15415430 10 18408322206960418941", "17349148 13 17458349611365895074", "1768 4 16486395725369541072", "17804303 29 18201445787549782825", "17857418 61 18186236225806279266", "200 152 16877943811152432108", "20281475 54 18408608028312196956", "20621476 91 18336251410593956608", "21315759 148 16988295217389452894", "21673915 165 18411703162139972390", "22061861 79 14562531765306193946", "23402539 116 17313384491937832564", "23559900 14 18341887554511687441", "23622692 118 18271240646955738045", "300161 21 18269551650476151245", "339767 52 18408879642413339063", "4214541 1 18412831261402191477", "5104073 3 18341622567645258345", "5364581 5 17988066920048079160", "559249 180 18261109665218312273", "67856867 119 18262522606127085908", "7062679 6 10375876285652872482", "7495541 125 18341610439100628256", "90127 26 16128383610377838904" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3673, 10, -1 }, { 1465, 10, -2 }, { 231, 10, -2 }, { 102, 10, -2 }, { 1697, 10, -2 }, { 47, 10, -2 }, { -1, 10, -1 }, { 444, 10, -2 }, { -49, 10, -1 }, { -387, 10, -2 }, { 11, 10, -2 }, { 157, 10, -2 }, { -1, 10, -1 }, { -85, 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 { 757516, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2105, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 18, 31, 17, 9, 23, 11, 20, 19, 26, 15, 29, 37, 13, 2, 28, 4, 5, 22, 30, 10, 24, 16, 21, 39, 12, 25, 14, 7, 36, 38, 8, 3, 27, 32, 33, 6, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.43", "10 -0.15", "11 0.13", "12 -0.15", "13 -0.15", "14 0.54", "15 -0.15", "16 0.39", "17 0.28", "18 0.72", "19 0.06", "2 -0.57", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.37", "3 -0.57", "4 -0.52", "5 -0.52", "6 -0.37", "7 0.91", "8 -0.51", "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 { 7, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "1 8 acceptor", "6 9 10 11 12 13 15 rings" } } }, count { heavy-atom 20, 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 4 } } }