PC-Compounds ::= { { id { id cid 65029 }, 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 }, element { o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 19, 21, 21, 21 }, aid2 { 11, 12, 9, 17, 16, 29, 18, 30, 14, 20, 31, 20, 9, 11, 13, 10, 12, 14, 15, 22, 23, 16, 20, 19, 18, 24, 18, 19, 21, 25, 26, 27, 28 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, double, 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, 30, 31 }, conformers { { x { { 1539, 10, -4 }, { -14121, 10, -4 }, { 36675, 10, -4 }, { 4577, 10, -3 }, { -40418, 10, -4 }, { 8584, 10, -4 }, { 8318, 10, -4 }, { 4765, 10, -4 }, { -9692, 10, -4 }, { -17686, 10, -4 }, { 9615, 10, -4 }, { -12423, 10, -4 }, { 13954, 10, -4 }, { -32353, 10, -4 }, { 23374, 10, -4 }, { 27693, 10, -4 }, { -27766, 10, -4 }, { 32399, 10, -4 }, { -36893, 10, -4 }, { 10077, 10, -4 }, { -31413, 10, -4 }, { -1778, 10, -3 }, { -14248, 10, -4 }, { 26982, 10, -4 }, { -47554, 10, -4 }, { -42254, 10, -4 }, { -27402, 10, -4 }, { -27224, 10, -4 }, { 45657, 10, -4 }, { 47138, 10, -4 }, { 5951, 10, -4 } }, y { { 27955, 10, -4 }, { -11456, 10, -4 }, { -14543, 10, -4 }, { 11401, 10, -4 }, { 19213, 10, -4 }, { -26532, 10, -4 }, { -27071, 10, -4 }, { 3803, 10, -4 }, { 1586, 10, -4 }, { 12286, 10, -4 }, { 16932, 10, -4 }, { 26263, 10, -4 }, { -678, 10, -3 }, { 10014, 10, -4 }, { 19412, 10, -4 }, { -4272, 10, -4 }, { -13831, 10, -4 }, { 8812, 10, -4 }, { -4042, 10, -4 }, { -20857, 10, -4 }, { -28297, 10, -4 }, { 32642, 10, -4 }, { 30301, 10, -4 }, { 29656, 10, -4 }, { -598, 10, -3 }, { -29829, 10, -4 }, { -32645, 10, -4 }, { -33771, 10, -4 }, { -10809, 10, -4 }, { 21018, 10, -4 }, { -35961, 10, -4 } }, z { { 1434, 10, -4 }, { 905, 10, -4 }, { -877, 10, -4 }, { 526, 10, -4 }, { -1398, 10, -4 }, { 10913, 10, -4 }, { -11809, 10, -4 }, { 63, 10, -4 }, { 164, 10, -4 }, { -59, 10, -3 }, { 665, 10, -4 }, { -1425, 10, -4 }, { -455, 10, -4 }, { -652, 10, -4 }, { 892, 10, -4 }, { -335, 10, -4 }, { 933, 10, -4 }, { 352, 10, -4 }, { 213, 10, -4 }, { -1335, 10, -4 }, { 1815, 10, -4 }, { 5694, 10, -4 }, { -11451, 10, -4 }, { 1469, 10, -4 }, { 224, 10, -4 }, { 1804, 10, -4 }, { 11026, 10, -4 }, { -669, 10, -3 }, { -688, 10, -4 }, { 1028, 10, -4 }, { 10276, 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 "0000FE0500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 664006, 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 { 55939, 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 { "10411042 1 17041479987033022838", "10608611 8 18410572868676472397", "10616163 171 18411140268189424285", "10863032 1 18412262843744178432", "10967382 1 18410856563966437857", "1100329 8 17114665112279064256", "11132069 177 18410289207461213928", "11578080 2 16663730225610123878", "12382932 28 18411420579330231091", "12553582 1 18338513024138809513", "13140716 1 18411412921234990824", "14178342 30 18411410730902052641", "14223421 5 18266460914520852519", "14251745 187 18411132562833498784", "14790565 3 18194128631972273436", "15196674 1 18410573976566804292", "15536298 74 18342738498969494188", "16945 1 18267024959712260616", "19107657 46 18410573989636517525", "19591789 44 18267585899895086188", "20028762 73 17697603551481285543", "20645477 70 18269269076151135653", "20905425 154 18340488855034264942", "21267235 1 18338244854870613483", "21421861 104 17897724262613179400", "21501502 16 18409727352861330139", "221490 88 18337398243865561402", "2334 1 18267022941072350253", "23402539 116 18340480175300940084", "23463225 33 18409166627600994724", "23559900 14 18340765945397810412", "238 59 17685168887109348117", "2748010 2 18339359780967333261", "2871803 45 18337383967700374071", "335352 9 18266458702591667893", "34934 24 18410849928616641869", "350125 39 18194406816845286081", "5104073 3 18411418401512800456", "7364860 26 18198061383010558270", "8809292 202 18335143055153738171", "9709674 26 18341334388166439455" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39108, 10, -2 }, { 657, 10, -2 }, { 341, 10, -2 }, { 69, 10, -2 }, { 35, 10, -2 }, { 64, 10, -2 }, { 1, 10, -2 }, { -29, 10, -2 }, { -6, 10, -2 }, { -88, 10, -2 }, { 2, 10, -2 }, { 5, 10, -2 }, { 26, 10, -2 }, { 28, 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 { 875463, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2044, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.36", "10 -0.12", "11 0.08", "12 0.42", "13 0.09", "14 0.54", "15 -0.15", "16 0.08", "17 -0.06", "18 0.08", "19 -0.14", "2 -0.15", "20 0.63", "21 0.14", "24 0.15", "25 0.15", "29 0.45", "3 -0.53", "30 0.45", "31 0.5", "4 -0.53", "5 -0.57", "6 -0.65", "7 -0.57", "8 0.03", "9 0.05" } }, { 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 { 14, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 6 7 20 anion", "6 1 8 9 10 11 12 rings", "6 2 9 10 14 17 19 rings", "6 8 11 13 15 16 18 rings" } } }, count { heavy-atom 21, 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 48 } } }