PC-Compounds ::= { { id { id cid 60186260 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29 }, aid2 { 15, 51, 16, 22, 7, 8, 12, 11, 13, 22, 16, 25, 26, 9, 11, 30, 10, 13, 31, 10, 15, 32, 16, 33, 34, 35, 14, 36, 37, 21, 17, 18, 38, 39, 40, 19, 41, 42, 20, 43, 44, 20, 45, 46, 47, 48, 24, 49, 23, 24, 27, 50, 52, 53, 54, 55, 56, 57, 28, 58, 29, 59, 60, 61, 62 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 11, bottom 9, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 10, bottom 13, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 10, bottom 15, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 9, bottom 16, below 33, parity clockwise, type tetrahedral }, planar { left 27, ltop 23, lbottom 58, right 28, rtop 59, rbottom 29, parity opposite, type planar } }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -17919, 10, -4 }, { 13179, 10, -4 }, { 28504, 10, -4 }, { -1746, 10, -3 }, { 10809, 10, -4 }, { 667, 10, -4 }, { -11082, 10, -4 }, { -842, 10, -3 }, { -8853, 10, -4 }, { -8602, 10, -4 }, { 2398, 10, -4 }, { -20389, 10, -4 }, { 5513, 10, -4 }, { -31266, 10, -4 }, { -20146, 10, -4 }, { 2743, 10, -4 }, { -44652, 10, -4 }, { -34889, 10, -4 }, { -54726, 10, -4 }, { -48492, 10, -4 }, { 12648, 10, -4 }, { 23668, 10, -4 }, { 31605, 10, -4 }, { 25919, 10, -4 }, { -11862, 10, -4 }, { 10848, 10, -4 }, { 44959, 10, -4 }, { 55722, 10, -4 }, { 69577, 10, -4 }, { -17561, 10, -4 }, { -12781, 10, -4 }, { 506, 10, -4 }, { -18128, 10, -4 }, { 8234, 10, -4 }, { 669, 10, -4 }, { -11547, 10, -4 }, { -23974, 10, -4 }, { -28131, 10, -4 }, { -29953, 10, -4 }, { -20231, 10, -4 }, { -44865, 10, -4 }, { -47046, 10, -4 }, { -35806, 10, -4 }, { -27442, 10, -4 }, { -56396, 10, -4 }, { -6441, 10, -3 }, { -54787, 10, -4 }, { -47288, 10, -4 }, { 8766, 10, -4 }, { 3114, 10, -3 }, { -25154, 10, -4 }, { -19398, 10, -4 }, { -15296, 10, -4 }, { -10481, 10, -4 }, { 13584, 10, -4 }, { 19774, 10, -4 }, { 6769, 10, -4 }, { 46032, 10, -4 }, { 54685, 10, -4 }, { 75973, 10, -4 }, { 73753, 10, -4 }, { 69878, 10, -4 } }, y { { -38895, 10, -4 }, { -26758, 10, -4 }, { 152, 10, -2 }, { 2488, 10, -4 }, { 6489, 10, -4 }, { -32449, 10, -4 }, { -1801, 10, -4 }, { -2993, 10, -4 }, { -16873, 10, -4 }, { -17721, 10, -4 }, { 5302, 10, -4 }, { 16663, 10, -4 }, { 3078, 10, -4 }, { 1918, 10, -3 }, { -25463, 10, -4 }, { -26006, 10, -4 }, { 12892, 10, -4 }, { 33928, 10, -4 }, { 20163, 10, -4 }, { 33753, 10, -4 }, { 517, 10, -3 }, { 11951, 10, -4 }, { 13898, 10, -4 }, { 10625, 10, -4 }, { -31282, 10, -4 }, { -40809, 10, -4 }, { 19275, 10, -4 }, { 1273, 10, -3 }, { 18266, 10, -4 }, { -269, 10, -4 }, { -2006, 10, -4 }, { -20334, 10, -4 }, { -22153, 10, -4 }, { 246, 10, -4 }, { 15532, 10, -4 }, { 22683, 10, -4 }, { 20377, 10, -4 }, { 15441, 10, -4 }, { -22302, 10, -4 }, { -24893, 10, -4 }, { 208, 10, -3 }, { 14697, 10, -4 }, { 38711, 10, -4 }, { 39511, 10, -4 }, { 14559, 10, -4 }, { 21199, 10, -4 }, { 42034, 10, -4 }, { 34799, 10, -4 }, { 2617, 10, -4 }, { 11907, 10, -4 }, { -44192, 10, -4 }, { -37536, 10, -4 }, { -20942, 10, -4 }, { -34758, 10, -4 }, { -36449, 10, -4 }, { -41449, 10, -4 }, { -50851, 10, -4 }, { 28958, 10, -4 }, { 2898, 10, -4 }, { 11621, 10, -4 }, { 19012, 10, -4 }, { 28213, 10, -4 } }, z { { -18157, 10, -4 }, { -2159, 10, -4 }, { -21524, 10, -4 }, { -6536, 10, -4 }, { -9189, 10, -4 }, { 16584, 10, -4 }, { -19044, 10, -4 }, { 3705, 10, -4 }, { -16285, 10, -4 }, { -866, 10, -4 }, { -21196, 10, -4 }, { -5356, 10, -4 }, { 3254, 10, -4 }, { 4938, 10, -4 }, { -21995, 10, -4 }, { 4382, 10, -4 }, { 1204, 10, -4 }, { 6376, 10, -4 }, { 10051, 10, -4 }, { 13282, 10, -4 }, { 14417, 10, -4 }, { -1067, 10, -3 }, { 1983, 10, -4 }, { 13683, 10, -4 }, { 24002, 10, -4 }, { 22817, 10, -4 }, { 1329, 10, -4 }, { 5802, 10, -4 }, { 5168, 10, -4 }, { -27748, 10, -4 }, { 13695, 10, -4 }, { -20821, 10, -4 }, { 2288, 10, -4 }, { -2899, 10, -3 }, { -24789, 10, -4 }, { -2957, 10, -4 }, { -15053, 10, -4 }, { 14779, 10, -4 }, { -18277, 10, -4 }, { -32929, 10, -4 }, { 29, 10, -2 }, { -9349, 10, -4 }, { -3454, 10, -4 }, { 12134, 10, -4 }, { 19324, 10, -4 }, { 5055, 10, -4 }, { 987, 10, -3 }, { 24126, 10, -4 }, { 24218, 10, -4 }, { 23122, 10, -4 }, { -21916, 10, -4 }, { 19128, 10, -4 }, { 2439, 10, -3 }, { 34289, 10, -4 }, { 32469, 10, -4 }, { 16542, 10, -4 }, { 24286, 10, -4 }, { -3482, 10, -4 }, { 10332, 10, -4 }, { -72, 10, -3 }, { 15255, 10, -4 }, { 608, 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 "03965E9400000001" }, { 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 { 804495, 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 { 45676, 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 18410020939899211558", "11115154 58 17478309286606351695", "11823591 26 18341041935164026025", "12160290 23 18190747637852574263", "12293681 160 17905858703444848135", "12788726 201 17977959199831825181", "13135754 10 17678195973286719458", "133893 2 17830418766510331631", "14713325 29 17987511683507202703", "14955137 171 17695631749285590039", "15420108 30 18199459974950053893", "15475509 84 17393346707206988883", "16090146 7 17751068313925320298", "16114785 44 18196377141560435345", "17980427 26 18191577550125434463", "21033650 10 18198361717500298676", "21756936 100 18202556289376721404", "23419403 2 17262222012495088967", "23559900 14 17316781867389021857", "3380486 145 17044006664500145946", "3411729 13 18196936574104816209", "35225 105 18199200640334283275", "3610482 184 18190191251237779564", "394222 165 18197499528294851561", "5104073 3 17978248063002495017", "563151 248 18412261722805381850", "57527573 199 18341901775148501608", "59755656 520 18272646840027569957", "6669772 16 17846223202640678148", "81228 2 18122896801077829077", "9841814 1 17470468239659587577" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56426, 10, -2 }, { 958, 10, -2 }, { 499, 10, -2 }, { 225, 10, -2 }, { 768, 10, -2 }, { 474, 10, -2 }, { 37, 10, -2 }, { -143, 10, -1 }, { -335, 10, -2 }, { -29, 10, -1 }, { -211, 10, -2 }, { -46, 10, -2 }, { 19, 10, -1 }, { -221, 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 { 1197857, 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 { 3152, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2, 6, 8, 3, 9, 5, 7, 4 } } } } }, 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 { "28", "1 -0.68", "10 0.06", "11 0.3", "12 0.27", "13 -0.03", "15 0.28", "16 0.57", "2 -0.57", "21 -0.15", "22 0.62", "23 0.01", "24 -0.15", "25 0.3", "26 0.3", "27 -0.15", "28 -0.29", "29 0.14", "3 -0.57", "4 -0.81", "49 0.15", "5 -0.47", "50 0.15", "51 0.4", "58 0.15", "59 0.15", "6 -0.66", "7 0.27", "8 0.41" } }, { 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 { 78, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "1 4 cation", "5 14 17 18 19 20 rings", "6 5 13 21 22 23 24 rings", "8 4 5 7 8 9 10 11 13 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }