PC-Compounds ::= { { id { id cid 6047 }, 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 }, element { o, o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 13, 13 }, aid2 { 11, 23, 12, 24, 14, 25, 12, 7, 21, 22, 7, 8, 15, 16, 12, 17, 9, 10, 11, 18, 13, 19, 14, 14, 20 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 7, above 5, top 6, bottom 12, below 17, 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 }, conformers { { x { { 25189, 10, -4 }, { -18525, 10, -4 }, { 4051, 10, -3 }, { -355, 10, -2 }, { -35526, 10, -4 }, { -13018, 10, -4 }, { -22993, 10, -4 }, { 1315, 10, -4 }, { 6662, 10, -4 }, { 8815, 10, -4 }, { 19893, 10, -4 }, { -26449, 10, -4 }, { 22044, 10, -4 }, { 27582, 10, -4 }, { -15494, 10, -4 }, { -13716, 10, -4 }, { -19212, 10, -4 }, { 713, 10, -4 }, { 4581, 10, -4 }, { 2792, 10, -3 }, { -33785, 10, -4 }, { -39073, 10, -4 }, { 3441, 10, -3 }, { -209, 10, -2 }, { 44254, 10, -4 } }, y { { -20482, 10, -4 }, { -14781, 10, -4 }, { -382, 10, -4 }, { -1347, 10, -3 }, { 13806, 10, -4 }, { 9726, 10, -4 }, { 6704, 10, -4 }, { 6987, 10, -4 }, { -5593, 10, -4 }, { 17113, 10, -4 }, { -812, 10, -3 }, { -8068, 10, -4 }, { 14588, 10, -4 }, { 1972, 10, -4 }, { 3973, 10, -4 }, { 20279, 10, -4 }, { 9952, 10, -4 }, { -13472, 10, -4 }, { 2696, 10, -3 }, { 22536, 10, -4 }, { 23851, 10, -4 }, { 1148, 10, -3 }, { -20445, 10, -4 }, { -24283, 10, -4 }, { 773, 10, -3 } }, z { { 5529, 10, -4 }, { -12114, 10, -4 }, { -6028, 10, -4 }, { 2877, 10, -4 }, { -143, 10, -4 }, { 8705, 10, -4 }, { -2586, 10, -4 }, { 4769, 10, -4 }, { 6993, 10, -4 }, { -977, 10, -4 }, { 3367, 10, -4 }, { -3356, 10, -4 }, { -4603, 10, -4 }, { -2433, 10, -4 }, { 17732, 10, -4 }, { 11699, 10, -4 }, { -12349, 10, -4 }, { 11531, 10, -4 }, { -2731, 10, -4 }, { -9119, 10, -4 }, { -4, 10, -4 }, { 9133, 10, -4 }, { 2425, 10, -4 }, { -12649, 10, -4 }, { -9873, 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 "0000179F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 268234, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40658, 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 { "11401426 45 18335417955131747440", "12932764 1 18059852926044344017", "13296908 3 18059853995232828745", "14128692 85 18343582975175587128", "14576447 43 18409726304768373966", "15375462 189 18270969041339314843", "15757776 16 18334572451937827898", "15775835 57 18334018263385426725", "16945 1 18265326394604149320", "18186145 218 17095521760251573586", "18619055 16 18339072684010229425", "19422 9 18408888429905721155", "20645476 183 18411419505662526663", "20645477 70 18271523195225983855", "23402539 116 17240758476363863660", "23402655 69 18260268503714784893", "23463225 33 18339922610788225319", "23552423 10 18337950202960696913", "23559900 14 17846214437292772064", "23598291 2 18263077713137174611", "2871803 45 18263637545208466303", "3312278 4 18413110550013584929", "465052 167 17985555696205394711", "58051976 100 18409451384291454869", "63268167 104 18334859381222467240", "7364860 26 17986950945662827368", "74978 22 18202277018076689481", "7832392 63 18409165485182294781", "81228 2 16055774044127720385", "90525 40 18272933804278050055", "93112 12 18408601457302585725", "9939556 21 18410009914501995253" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25966, 10, -2 }, { 604, 10, -2 }, { 184, 10, -2 }, { 87, 10, -2 }, { 97, 10, -2 }, { 21, 10, -2 }, { -2, 10, -2 }, { 92, 10, -2 }, { -91, 10, -2 }, { 3, 10, -2 }, { -1, 10, -2 }, { 7, 10, -2 }, { 1, 10, -1 }, { -57, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 540215, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1475, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 9, 7, 20, 21, 3, 18, 6, 12, 10, 19, 15, 16, 2, 8, 4, 17, 14, 11, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.53", "10 -0.15", "11 0.08", "12 0.66", "13 -0.15", "14 0.08", "18 0.15", "19 0.15", "2 -0.65", "20 0.15", "21 0.36", "22 0.36", "23 0.45", "24 0.5", "25 0.45", "3 -0.53", "4 -0.57", "5 -0.99", "6 0.14", "7 0.33", "8 -0.14", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 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 1 donor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 2 4 12 anion", "6 8 9 10 11 13 14 rings" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } } }