PC-Compounds ::= { { id { id cid 31200 }, 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 }, element { s, p, o, 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, h }, charge { { aid 6, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 2, 3, 4, 5, 10, 16, 17, 8, 8, 11, 11, 12, 15, 12, 13, 14, 18, 14, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, order { double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 2662, 10, -3 }, { 27595, 10, -4 }, { 15929, 10, -4 }, { 40939, 10, -4 }, { 2752, 10, -3 }, { -46492, 10, -4 }, { -43622, 10, -4 }, { -3907, 10, -3 }, { -16351, 10, -4 }, { 243, 10, -3 }, { -25008, 10, -4 }, { -2594, 10, -4 }, { -6155, 10, -4 }, { -19911, 10, -4 }, { -21492, 10, -4 }, { 43109, 10, -4 }, { 36552, 10, -4 }, { 3974, 10, -4 }, { -2218, 10, -4 }, { -2632, 10, -3 }, { -13165, 10, -4 }, { -26429, 10, -4 }, { -27795, 10, -4 }, { 52345, 10, -4 }, { 4415, 10, -3 }, { 34834, 10, -4 }, { 37042, 10, -4 }, { 32971, 10, -4 }, { 46545, 10, -4 } }, y { { 4477, 10, -4 }, { 761, 10, -4 }, { -8586, 10, -4 }, { -7094, 10, -4 }, { 1352, 10, -3 }, { -10977, 10, -4 }, { 10753, 10, -4 }, { -875, 10, -4 }, { 8271, 10, -4 }, { -6631, 10, -4 }, { -2666, 10, -4 }, { 6284, 10, -4 }, { -17578, 10, -4 }, { -1559, 10, -3 }, { 22246, 10, -4 }, { -20549, 10, -4 }, { 24236, 10, -4 }, { 14906, 10, -4 }, { -27659, 10, -4 }, { -24369, 10, -4 }, { 29401, 10, -4 }, { 23925, 10, -4 }, { 25102, 10, -4 }, { -24077, 10, -4 }, { -21211, 10, -4 }, { -26853, 10, -4 }, { 30241, 10, -4 }, { 30527, 10, -4 }, { 2043, 10, -3 } }, z { { -2149, 10, -3 }, { -2369, 10, -4 }, { 3905, 10, -4 }, { 2677, 10, -4 }, { 7727, 10, -4 }, { -675, 10, -4 }, { -1879, 10, -4 }, { -777, 10, -4 }, { 345, 10, -4 }, { 2748, 10, -4 }, { 401, 10, -4 }, { 1522, 10, -4 }, { 2811, 10, -4 }, { 1633, 10, -4 }, { -95, 10, -3 }, { -1232, 10, -4 }, { 5601, 10, -4 }, { 1543, 10, -4 }, { 3766, 10, -4 }, { 1718, 10, -4 }, { -789, 10, -4 }, { -10578, 10, -4 }, { 7537, 10, -4 }, { 3423, 10, -4 }, { -12088, 10, -4 }, { 2119, 10, -4 }, { 14718, 10, -4 }, { -2584, 10, -4 }, { 3322, 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 "000079E000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 495594, 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 { 20379, 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 { "10608611 8 18411978079049495928", "12403259 226 18337947892331770596", "12403259 415 18260543398896517733", "12916754 54 18341896277162354531", "13675066 3 18114181968631081115", "14115302 16 18260839189231126510", "15196674 1 18410853278670053305", "15536298 74 18411980282251557232", "16945 1 18335432304269063899", "17802600 8 18409445856436241224", "17804303 29 18337113354669334326", "18186145 218 18201730534785086529", "19786989 88 17346601919376346820", "200 152 17703785899247017339", "20510252 161 18341893000308458473", "20645477 70 17988931089090089030", "21524375 3 18262522472639675403", "23402539 116 18340760464571382055", "23557571 272 18054799643638654518", "23559900 14 18413385441253615776", "2748010 2 18050567640800519243", "3286 77 18410572856039393164", "351380 180 18341608200815628438", "474 4 17168152298985242148", "4990 188 17988928859817335527", "5104073 3 18410012143605554793", "537710 114 18260835933730253741", "58051976 100 18343302582731498238", "69090 78 18343578559838573471", "7364860 26 18413107277913072098", "9709674 26 18413111645283519022", "9981440 41 17393056440670086568" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32322, 10, -2 }, { 868, 10, -2 }, { 227, 10, -2 }, { 102, 10, -2 }, { 127, 10, -2 }, { 5, 10, -1 }, { 63, 10, -2 }, { -32, 10, -2 }, { 34, 10, -2 }, { -108, 10, -2 }, { -36, 10, -2 }, { -11, 10, -1 }, { 25, 10, -2 }, { 35, 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 { 635497, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1967, 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, 28, 9, 30, 32, 29, 21, 14, 31, 17, 36, 27, 23, 20, 4, 37, 24, 13, 10, 33, 19, 5, 12, 3, 18, 35, 11, 26, 22, 34, 15, 16, 2, 25, 6, 8, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.68", "10 0.08", "11 0.13", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.14", "16 0.28", "17 0.28", "18 0.15", "19 0.15", "2 1.49", "20 0.15", "3 -0.35", "4 -0.55", "5 -0.55", "6 -0.52", "7 -0.52", "8 0.91", "9 -0.14" } }, { 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 { 5, 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 { "4", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 17, 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 1 } } }