PC-Compounds ::= { { id { id cid 44015467 }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { s, o, o, o, n, n, n, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 2, 3, 5, 14, 15, 8, 11, 15, 18, 38, 22, 25, 9, 13, 27, 10, 28, 29, 12, 30, 31, 12, 32, 33, 34, 35, 15, 36, 37, 16, 17, 19, 39, 20, 40, 22, 41, 42, 21, 43, 21, 44, 45, 23, 24, 46, 26, 47, 26, 48, 49 }, order { double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 13, below 27, parity any, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -18638, 10, -4 }, { -13988, 10, -4 }, { -12855, 10, -4 }, { 21593, 10, -4 }, { -1819, 10, -3 }, { 29343, 10, -4 }, { 51677, 10, -4 }, { -5322, 10, -4 }, { -7882, 10, -4 }, { -15057, 10, -4 }, { -25216, 10, -4 }, { -27889, 10, -4 }, { 5684, 10, -4 }, { -36075, 10, -4 }, { 19531, 10, -4 }, { -42884, 10, -4 }, { -43052, 10, -4 }, { 43479, 10, -4 }, { -56672, 10, -4 }, { -56841, 10, -4 }, { -6365, 10, -3 }, { 49082, 10, -4 }, { 51291, 10, -4 }, { 56499, 10, -4 }, { 56732, 10, -4 }, { 59301, 10, -4 }, { -2324, 10, -4 }, { -14127, 10, -4 }, { 1485, 10, -4 }, { -17463, 10, -4 }, { -8535, 10, -4 }, { -19106, 10, -4 }, { -34839, 10, -4 }, { -32611, 10, -4 }, { -34961, 10, -4 }, { 5239, 10, -4 }, { 4741, 10, -4 }, { 26593, 10, -4 }, { -37704, 10, -4 }, { -37893, 10, -4 }, { 4857, 10, -3 }, { 45095, 10, -4 }, { -61978, 10, -4 }, { -62277, 10, -4 }, { -74386, 10, -4 }, { 49074, 10, -4 }, { 58372, 10, -4 }, { 58741, 10, -4 }, { 63364, 10, -4 } }, y { { -9428, 10, -4 }, { -13441, 10, -4 }, { -14898, 10, -4 }, { 15027, 10, -4 }, { 764, 10, -3 }, { 12447, 10, -4 }, { -2946, 10, -4 }, { 13894, 10, -4 }, { 28477, 10, -4 }, { 36445, 10, -4 }, { 15012, 10, -4 }, { 2938, 10, -3 }, { 12529, 10, -4 }, { -12009, 10, -4 }, { 13508, 10, -4 }, { -16443, 10, -4 }, { -9635, 10, -4 }, { 13024, 10, -4 }, { -18501, 10, -4 }, { -11693, 10, -4 }, { -16123, 10, -4 }, { -502, 10, -4 }, { -9626, 10, -4 }, { -22058, 10, -4 }, { -15136, 10, -4 }, { -24945, 10, -4 }, { 8671, 10, -4 }, { 28581, 10, -4 }, { 33504, 10, -4 }, { 46446, 10, -4 }, { 37866, 10, -4 }, { 14841, 10, -4 }, { 10457, 10, -4 }, { 34894, 10, -4 }, { 29419, 10, -4 }, { 2753, 10, -4 }, { 20036, 10, -4 }, { 1103, 10, -3 }, { -18352, 10, -4 }, { -6153, 10, -4 }, { 17211, 10, -4 }, { 19925, 10, -4 }, { -21947, 10, -4 }, { -9835, 10, -4 }, { -1772, 10, -3 }, { -7273, 10, -4 }, { -29483, 10, -4 }, { -16891, 10, -4 }, { -34569, 10, -4 } }, z { { 124, 10, -4 }, { 13196, 10, -4 }, { -11928, 10, -4 }, { -1291, 10, -3 }, { -861, 10, -4 }, { 8847, 10, -4 }, { -10459, 10, -4 }, { -536, 10, -3 }, { -9376, 10, -4 }, { 1487, 10, -4 }, { 10017, 10, -4 }, { 5712, 10, -4 }, { 5142, 10, -4 }, { -498, 10, -4 }, { -901, 10, -4 }, { 10841, 10, -4 }, { -1234, 10, -3 }, { 5909, 10, -4 }, { 10337, 10, -4 }, { -12844, 10, -4 }, { -1504, 10, -4 }, { 2581, 10, -4 }, { 12773, 10, -4 }, { 936, 10, -3 }, { -13394, 10, -4 }, { -395, 10, -3 }, { -14538, 10, -4 }, { -1841, 10, -3 }, { -12032, 10, -4 }, { -2297, 10, -4 }, { 10172, 10, -4 }, { 19113, 10, -4 }, { 1242, 10, -3 }, { 1392, 10, -3 }, { -2679, 10, -4 }, { 10047, 10, -4 }, { 13058, 10, -4 }, { 18524, 10, -4 }, { 20193, 10, -4 }, { -21248, 10, -4 }, { 14659, 10, -4 }, { -2453, 10, -4 }, { 19165, 10, -4 }, { -22062, 10, -4 }, { -1895, 10, -4 }, { 23127, 10, -4 }, { 17058, 10, -4 }, { -23911, 10, -4 }, { -684, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "029F9F6B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 474712, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40615, 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 { "10 15 12463568508335038478", "117089 54 18195816163731511646", "11809386 21 18189892029017585098", "11991303 11 17825101502910062877", "12166972 35 17822014254546822855", "12422481 6 17917724473902010999", "12633257 1 16845293911722467209", "12760667 363 18412542119829580339", "13004483 165 18270958059087222893", "13533116 47 18341048626875495480", "13551218 46 18273215313282423430", "13782708 43 17989485216695263959", "13914758 101 18202281390901717619", "14118638 360 18411703201628075840", "14211702 104 18410291402257820416", "14216079 64 18412261748907657375", "14347332 77 18411696556574781458", "14420673 8 18053105021822665478", "14840074 17 18131351946526816263", "14866123 147 18338520725400566337", "14955137 171 18266462190912487051", "15042514 8 18410858729094899913", "15183329 4 17240197729164260294", "15927050 60 17979353063054453793", "1813 80 17822009839352526196", "19301679 30 18341625827936632179", "19958102 18 17967801743852819935", "20403669 9 18412826885062690542", "20691028 202 8574439737677261383", "21279426 13 18260255357383907053", "21521721 280 8574441950001591799", "21682296 61 18337391643081381491", "21703447 108 18338508742415845992", "23175994 123 18263077881210767149", "23536364 44 18188475914060447901", "23559900 14 18188487016271287257", "2748736 6 9223237325332702599", "3004659 81 17749386013968881804", "44062 13 18267586806449820176", "463206 1 18266171919167994927", "508706 21 18338812100082001126", "5104073 3 18202560649443514048", "513202 73 18413108342780046813", "56633871 153 18272088365799413967", "59755656 215 18336540504684271205", "59755656 520 18121777236491231293", "7970288 3 18266178520812199835" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50637, 10, -2 }, { 1621, 10, -2 }, { 358, 10, -2 }, { 133, 10, -2 }, { 992, 10, -2 }, { 244, 10, -2 }, { -1, 10, -1 }, { -1546, 10, -2 }, { -35, 10, -2 }, { -112, 10, -2 }, { 12, 10, -2 }, { 5, 10, -2 }, { -35, 10, -2 }, { 7, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1051399, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2877, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 160, 17, 81, 82, 134, 85, 15, 89, 84, 64, 104, 73, 74, 173, 78, 153, 55, 116, 11, 151, 170, 30, 46, 48, 75, 39, 51, 21, 27, 79, 14, 167, 62, 42, 32, 40, 152, 33, 165, 156, 127, 65, 164, 147, 66, 139, 122, 60, 77, 93, 140, 7, 67, 143, 169, 38, 113, 88, 8, 22, 94, 6, 3, 110, 111, 59, 2, 163, 105, 83, 95, 44, 162, 109, 135, 49, 133, 145, 101, 144, 71, 150, 87, 90, 24, 20, 166, 126, 23, 5, 99, 29, 98, 155, 36, 80, 34, 128, 118, 112, 43, 158, 26, 37, 108, 45, 47, 129, 96, 72, 149, 41, 56, 161, 117, 16, 91, 172, 10, 157, 63, 142, 120, 168, 123, 137, 121, 52, 58, 31, 115, 124, 4, 68, 13, 92, 171, 148, 57, 175, 35, 12, 103, 107, 54, 100, 102, 141, 50, 28, 69, 125, 138, 130, 174, 114, 146, 154, 19, 9, 97, 86, 18, 61, 131, 132, 106, 136, 25, 76, 119, 159, 70, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "33", "1 1.45", "11 0.36", "13 0.06", "14 -0.01", "15 0.57", "16 -0.15", "17 -0.15", "18 0.44", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 0.17", "23 -0.15", "24 -0.15", "25 0.16", "26 -0.15", "3 -0.65", "38 0.37", "39 0.15", "4 -0.57", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.85", "6 -0.73", "7 -0.62", "8 0.36" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 acceptor", "6 14 16 17 19 20 21 rings", "6 5 8 9 10 11 12 rings", "6 7 22 23 24 25 26 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }