PC-Compounds ::= { { id { id cid 53347938 }, 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, 34, 35, 36, 37, 38, 39, 40 }, element { o, o, n, n, n, n, c, c, c, c, c, c, c, c, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 12, 21, 10, 12, 27, 8, 11, 9, 21, 30, 25, 26, 8, 9, 13, 12, 14, 11, 15, 16, 17, 28, 18, 29, 19, 31, 20, 32, 18, 33, 34, 20, 35, 36, 22, 23, 24, 25, 37, 26, 38, 39, 40 }, order { double, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { -23092, 10, -4 }, { 36778, 10, -4 }, { -31967, 10, -4 }, { -14522, 10, -4 }, { 13905, 10, -4 }, { 37847, 10, -4 }, { -6167, 10, -4 }, { -14842, 10, -4 }, { 77, 10, -2 }, { -31694, 10, -4 }, { -22863, 10, -4 }, { -23745, 10, -4 }, { -1214, 10, -3 }, { 15596, 10, -4 }, { -40048, 10, -4 }, { -22474, 10, -4 }, { -4244, 10, -4 }, { 9624, 10, -4 }, { -39567, 10, -4 }, { -30784, 10, -4 }, { 27608, 10, -4 }, { 31155, 10, -4 }, { 43489, 10, -4 }, { 22163, 10, -4 }, { 46326, 10, -4 }, { 25955, 10, -4 }, { -38252, 10, -4 }, { -22938, 10, -4 }, { 26363, 10, -4 }, { 7536, 10, -4 }, { -46896, 10, -4 }, { -15689, 10, -4 }, { -8895, 10, -4 }, { 15758, 10, -4 }, { -46022, 10, -4 }, { -30408, 10, -4 }, { 50776, 10, -4 }, { 12552, 10, -4 }, { 55804, 10, -4 }, { 1934, 10, -3 } }, y { { 18729, 10, -4 }, { 13442, 10, -4 }, { -1216, 10, -4 }, { 458, 10, -4 }, { 8287, 10, -4 }, { -35737, 10, -4 }, { 21979, 10, -4 }, { 10205, 10, -4 }, { 20736, 10, -4 }, { -11584, 10, -4 }, { -10662, 10, -4 }, { 9783, 10, -4 }, { 3451, 10, -3 }, { 32023, 10, -4 }, { -22662, 10, -4 }, { -21096, 10, -4 }, { 45798, 10, -4 }, { 44556, 10, -4 }, { -32995, 10, -4 }, { -3222, 10, -3 }, { 5434, 10, -4 }, { -8859, 10, -4 }, { -12288, 10, -4 }, { -18854, 10, -4 }, { -25747, 10, -4 }, { -3202, 10, -3 }, { -1995, 10, -4 }, { 35637, 10, -4 }, { 31966, 10, -4 }, { 614, 10, -4 }, { -23348, 10, -4 }, { -20622, 10, -4 }, { 55553, 10, -4 }, { 53354, 10, -4 }, { -41655, 10, -4 }, { -40276, 10, -4 }, { -4812, 10, -4 }, { -16908, 10, -4 }, { -28947, 10, -4 }, { -40193, 10, -4 } }, z { { 21291, 10, -4 }, { -2818, 10, -4 }, { 13971, 10, -4 }, { -7908, 10, -4 }, { -1115, 10, -4 }, { 444, 10, -3 }, { -1659, 10, -4 }, { 663, 10, -4 }, { -2484, 10, -4 }, { 4611, 10, -4 }, { -6146, 10, -4 }, { 12981, 10, -4 }, { -3025, 10, -4 }, { -4674, 10, -4 }, { 6178, 10, -4 }, { -1545, 10, -3 }, { -5214, 10, -4 }, { -604, 10, -3 }, { -3161, 10, -4 }, { -13962, 10, -4 }, { -135, 10, -3 }, { 676, 10, -4 }, { 6106, 10, -4 }, { -2872, 10, -4 }, { 7769, 10, -4 }, { -807, 10, -4 }, { 21913, 10, -4 }, { -2475, 10, -4 }, { -5512, 10, -4 }, { 774, 10, -4 }, { 14585, 10, -4 }, { -23933, 10, -4 }, { -6296, 10, -4 }, { -7764, 10, -4 }, { -2022, 10, -4 }, { -21239, 10, -4 }, { 905, 10, -3 }, { -7484, 10, -4 }, { 11972, 10, -4 }, { -349, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E066200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 883875, 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 { 50779, 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 { "107951 10 16669671895846149489", "11014199 57 18410856542824599446", "11552529 35 18130503042240719290", "11578080 2 17771894198554798313", "11720765 8 17840829110865800453", "12107183 9 18340217349499496995", "12156800 1 14868293643445589400", "12422481 6 17909861763636566881", "12553582 1 18409735079544451574", "13004483 165 18337948996185611209", "13140716 1 18340205181224033786", "13785724 45 18268450000377116367", "138480 1 14880308900381660214", "13911987 19 17681570443487506332", "14117953 113 18270120102525383015", "14251757 5 17764890000031630350", "14844126 61 17974277730101927570", "15230672 131 17040363411506325614", "15927050 60 16683437713007732069", "16719943 64 16968856663797166358", "16728300 4 17029938997158716547", "17138139 8 16187477240659311999", "19930381 70 18192148419771962723", "20028762 73 17837202680867695093", "20775438 99 17762566920671532829", "20775530 9 18410849975671806978", "21033648 29 17478588133062732616", "21133410 171 17323458187138882947", "21133410 52 17836907260490707646", "21133410 58 18264469850132221447", "21421861 104 18053688016240530363", "21796203 349 18046944659687371730", "2255824 54 17977668937083202700", "23598288 3 18044389226944358780", "23728640 28 17832416501828446224", "238918 7 17260188796293405447", "3380486 145 18334297552219164925", "3383291 50 17760355600802766075", "392239 28 17486476377134917208", "463206 1 18261958560519115162", "5265222 85 17113831687593666590", "5309563 4 18337109067944170494", "5364581 5 18122318235567293224", "550186 72 18408878513623404332", "563151 97 17905336478514661453", "56633871 153 18341620248452822643", "613672 6 18265026150832027242", "7097593 13 18342189885495698249", "9709674 26 17835234546405005588", "9981440 41 17111842670336235577" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50341, 10, -2 }, { 796, 10, -2 }, { 649, 10, -2 }, { 119, 10, -2 }, { 142, 10, -2 }, { 396, 10, -2 }, { 25, 10, -2 }, { -1023, 10, -2 }, { 126, 10, -2 }, { 23, 10, -1 }, { -116, 10, -2 }, { -111, 10, -2 }, { -5, 10, -2 }, { -204, 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 { 1121926, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2623, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 12, 6, 10, 8, 7, 4, 3, 5, 2, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.57", "10 0.12", "11 0.18", "12 0.63", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.54", "22 0.09", "23 -0.15", "24 -0.15", "25 0.16", "26 0.16", "27 0.37", "28 0.15", "29 0.15", "3 -0.55", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.63", "40 0.15", "5 -0.55", "6 -0.62", "7 0.09", "8 0.36", "9 0.12" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 10 11 15 16 19 20 rings", "6 3 4 8 10 11 12 rings", "6 6 22 23 24 25 26 rings", "6 7 9 13 14 17 18 rings" } } }, count { heavy-atom 26, 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 10 } } }