PC-Compounds ::= { { id { id cid 69641288 }, 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 { o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16 }, aid2 { 12, 13, 11, 24, 10, 25, 14, 27, 17, 7, 13, 15, 16, 15, 16, 17, 28, 29, 11, 12, 19, 13, 18, 14, 20, 21, 22, 23, 26, 17 }, order { single, 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, single } }, stereo { tetrahedral { center 10, above 3, top 12, bottom 11, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 13, bottom 10, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 14, bottom 10, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 11, bottom 6, below 21, parity counterclockwise, 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, 26, 27, 28, 29 }, conformers { { x { { 18447, 10, -4 }, { 1061, 10, -3 }, { 31408, 10, -4 }, { 39907, 10, -4 }, { -43471, 10, -4 }, { -5447, 10, -4 }, { -16632, 10, -4 }, { -23857, 10, -4 }, { -51283, 10, -4 }, { 28372, 10, -4 }, { 1339, 10, -3 }, { 31141, 10, -4 }, { 8377, 10, -4 }, { 37718, 10, -4 }, { -10358, 10, -4 }, { -27528, 10, -4 }, { -40794, 10, -4 }, { 8806, 10, -4 }, { 34274, 10, -4 }, { 37217, 10, -4 }, { 774, 10, -3 }, { 47338, 10, -4 }, { 31242, 10, -4 }, { 14493, 10, -4 }, { 40976, 10, -4 }, { -4073, 10, -4 }, { 44114, 10, -4 }, { -49678, 10, -4 }, { -6084, 10, -3 } }, y { { 6862, 10, -4 }, { -8322, 10, -4 }, { -22505, 10, -4 }, { 23005, 10, -4 }, { -14715, 10, -4 }, { 2168, 10, -4 }, { -5201, 10, -4 }, { 15193, 10, -4 }, { 6625, 10, -4 }, { -12877, 10, -4 }, { -13036, 10, -4 }, { 1147, 10, -4 }, { -3367, 10, -4 }, { 10414, 10, -4 }, { 1443, 10, -3 }, { 2613, 10, -4 }, { -2434, 10, -4 }, { -22915, 10, -4 }, { -15288, 10, -4 }, { 826, 10, -4 }, { -8214, 10, -4 }, { 6397, 10, -4 }, { 12008, 10, -4 }, { -14676, 10, -4 }, { -22033, 10, -4 }, { 23244, 10, -4 }, { 28729, 10, -4 }, { 1662, 10, -3 }, { 3379, 10, -4 } }, z { { -7132, 10, -4 }, { 17565, 10, -4 }, { -7994, 10, -4 }, { 595, 10, -4 }, { -236, 10, -4 }, { -3847, 10, -4 }, { -3081, 10, -4 }, { -13, 10, -4 }, { 284, 10, -3 }, { 2081, 10, -4 }, { 4422, 10, -4 }, { -3391, 10, -4 }, { -6292, 10, -4 }, { 672, 10, -3 }, { -1927, 10, -4 }, { -799, 10, -4 }, { 489, 10, -4 }, { 3285, 10, -4 }, { 10978, 10, -4 }, { -12514, 10, -4 }, { -16116, 10, -4 }, { 10048, 10, -4 }, { 15402, 10, -4 }, { 23818, 10, -4 }, { -9668, 10, -4 }, { -1874, 10, -4 }, { 7235, 10, -4 }, { 3585, 10, -4 }, { 3868, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0426A44800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 506269, 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 { 68727, 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 { "11132069 177 18259985985440452475", "11806522 49 18261672683495591007", "12596602 18 18270417031395383107", "12616999 72 16056886840226303988", "12916754 54 18342179908270760775", "13296908 3 18334854966043332365", "13675066 3 18114188514762535821", "14252887 29 18336274487173669299", "14289901 80 18272367564073620955", "14787075 74 18191302882429171473", "15196674 1 18410575093812462087", "15375358 24 18113898277804582691", "15536298 74 18409731742101680878", "18186145 218 17967532324833406775", "19050596 39 18409727344213457795", "19422 9 18272656697013936987", "20279233 1 16225770705086794009", "20281475 54 18060410318515936231", "20645477 70 18339920424845232775", "21452121 103 18412536600933839680", "22485316 2 18411699889944085367", "23402539 116 18334849545652329343", "23557571 272 17603584076108383037", "23559900 14 18340483353154830286", "300161 21 18408034118372311021", "3286 77 17968934176758438330", "34934 24 18409724093276636237", "449060 62 18343302599979665988", "474 4 18188773984569516636", "5104073 3 18409451362753055633", "5374978 207 18410008814969145233", "581208 293 17676489445098010222", "6333272 397 18261672687859519768", "7364860 26 18342739585838832902", "77779 3 18341614789437833343", "9709674 26 18335426776535877859" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30058, 10, -2 }, { 888, 10, -2 }, { 186, 10, -2 }, { 87, 10, -2 }, { 682, 10, -2 }, { 9, 10, -2 }, { -22, 10, -2 }, { 78, 10, -2 }, { -55, 10, -2 }, { -156, 10, -2 }, { 5, 10, -2 }, { -46, 10, -2 }, { -17, 10, -2 }, { 23, 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 { 62903, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1706, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 55, 52, 10, 5, 16, 19, 50, 61, 51, 38, 44, 6, 23, 46, 47, 27, 9, 18, 45, 14, 37, 26, 28, 8, 48, 25, 12, 13, 43, 62, 2, 63, 7, 24, 53, 56, 20, 60, 4, 58, 33, 40, 29, 15, 17, 57, 41, 34, 30, 54, 11, 49, 32, 64, 21, 22, 3, 59, 31, 39, 35, 42, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.54", "14 0.28", "15 0.04", "16 0.43", "17 0.72", "2 -0.68", "24 0.4", "25 0.4", "26 0.15", "27 0.4", "28 0.37", "29 0.37", "3 -0.68", "4 -0.68", "5 -0.57", "6 0.31", "7 -0.71", "8 -0.57", "9 -0.8" } }, { 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 { 4, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 9 donor", "3 6 8 15 cation", "3 7 8 16 cation", "5 1 10 11 12 13 rings", "5 6 7 8 15 16 rings" } } }, count { heavy-atom 17, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }