PC-Compound ::= { id { id cid 3558575 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 32, 33, 33, 34, 34, 34, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 11, 13, 48, 12, 20, 25, 18, 37, 7, 10, 11, 8, 9, 39, 12, 13, 14, 15, 16, 40, 41, 12, 17, 18, 42, 19, 43, 23, 24, 21, 22, 20, 20, 44, 28, 30, 27, 45, 32, 46, 33, 47, 26, 49, 50, 29, 51, 52, 31, 36, 31, 53, 34, 54, 55, 56, 57, 58, 59, 35, 60, 35, 61, 38, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 8, bottom 9, below 39, parity any, type tetrahedral }, planar { left 8, ltop 7, lbottom 12, right 13, rtop 2, rbottom 17, parity any, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { -21363, 10, -4 }, { -16371, 10, -4 }, { -33427, 10, -4 }, { 43736, 10, -4 }, { 27672, 10, -4 }, { -8211, 10, -4 }, { -7155, 10, -4 }, { -18153, 10, -4 }, { 6267, 10, -4 }, { -79, 10, -4 }, { -17884, 10, -4 }, { -24512, 10, -4 }, { -22266, 10, -4 }, { 10801, 10, -4 }, { 14289, 10, -4 }, { -6661, 10, -4 }, { -33481, 10, -4 }, { 23358, 10, -4 }, { 26846, 10, -4 }, { 31379, 10, -4 }, { -31371, 10, -4 }, { -46369, 10, -4 }, { -15086, 10, -4 }, { -4348, 10, -4 }, { 5489, 10, -3 }, { 66987, 10, -4 }, { -57146, 10, -4 }, { -42147, 10, -4 }, { 79426, 10, -4 }, { -17695, 10, -4 }, { -55034, 10, -4 }, { -21199, 10, -4 }, { -10461, 10, -4 }, { 91618, 10, -4 }, { -18886, 10, -4 }, { -70929, 10, -4 }, { 18867, 10, -4 }, { 104097, 10, -4 }, { -949, 10, -3 }, { 1492, 10, -4 }, { 9848, 10, -4 }, { 426, 10, -3 }, { 1088, 10, -3 }, { 32952, 10, -4 }, { -48067, 10, -4 }, { -16974, 10, -4 }, { 2206, 10, -4 }, { -9822, 10, -4 }, { 52893, 10, -4 }, { 56823, 10, -4 }, { 68798, 10, -4 }, { 64747, 10, -4 }, { -40688, 10, -4 }, { 7762, 10, -3 }, { 81439, 10, -4 }, { -10739, 10, -4 }, { -13935, 10, -4 }, { -17693, 10, -4 }, { -6335, 10, -3 }, { -27759, 10, -4 }, { -8658, 10, -4 }, { 93364, 10, -4 }, { 89762, 10, -4 }, { -23645, 10, -4 }, { -77199, 10, -4 }, { -70758, 10, -4 }, { -75594, 10, -4 }, { 23911, 10, -4 }, { 9586, 10, -4 }, { 17048, 10, -4 }, { 112689, 10, -4 }, { 102803, 10, -4 }, { 106417, 10, -4 } }, y { { -181, 10, -2 }, { 14484, 10, -4 }, { 5023, 10, -4 }, { 16327, 10, -4 }, { 20472, 10, -4 }, { -16828, 10, -4 }, { -8015, 10, -4 }, { 2035, 10, -4 }, { -1572, 10, -4 }, { -28784, 10, -4 }, { -13174, 10, -4 }, { -867, 10, -4 }, { 1196, 10, -3 }, { 6541, 10, -4 }, { -3666, 10, -4 }, { -40727, 10, -4 }, { 2099, 10, -3 }, { 12561, 10, -4 }, { 2352, 10, -4 }, { 10466, 10, -4 }, { 32846, 10, -4 }, { 17451, 10, -4 }, { -48844, 10, -4 }, { -4371, 10, -3 }, { 7613, 10, -4 }, { 14143, 10, -4 }, { 25765, 10, -4 }, { 41162, 10, -4 }, { 5354, 10, -4 }, { 3696, 10, -3 }, { 37621, 10, -4 }, { -59943, 10, -4 }, { -5481, 10, -3 }, { 12165, 10, -4 }, { -62925, 10, -4 }, { 21984, 10, -4 }, { 22097, 10, -4 }, { 3589, 10, -4 }, { -14038, 10, -4 }, { -30755, 10, -4 }, { -27057, 10, -4 }, { 7845, 10, -4 }, { -9954, 10, -4 }, { 694, 10, -4 }, { 8202, 10, -4 }, { -46647, 10, -4 }, { -37475, 10, -4 }, { 7571, 10, -4 }, { -2042, 10, -4 }, { 5861, 10, -4 }, { 239, 10, -2 }, { 16242, 10, -4 }, { 50428, 10, -4 }, { -4242, 10, -4 }, { 3171, 10, -4 }, { 37167, 10, -4 }, { 30091, 10, -4 }, { 47014, 10, -4 }, { 44174, 10, -4 }, { -66264, 10, -4 }, { -57133, 10, -4 }, { 21837, 10, -4 }, { 14153, 10, -4 }, { -71567, 10, -4 }, { 30843, 10, -4 }, { 16561, 10, -4 }, { 15627, 10, -4 }, { 28663, 10, -4 }, { 2713, 10, -3 }, { 12601, 10, -4 }, { 8642, 10, -4 }, { -6055, 10, -4 }, { 1707, 10, -4 } }, z { { -2746, 10, -3 }, { 2184, 10, -3 }, { -17044, 10, -4 }, { 7352, 10, -4 }, { -15006, 10, -4 }, { -7784, 10, -4 }, { 3922, 10, -4 }, { 164, 10, -3 }, { 4797, 10, -4 }, { -9016, 10, -4 }, { -16931, 10, -4 }, { -11366, 10, -4 }, { 9559, 10, -4 }, { -5604, 10, -4 }, { 16014, 10, -4 }, { -2737, 10, -4 }, { 6197, 10, -4 }, { -4788, 10, -4 }, { 16831, 10, -4 }, { 6429, 10, -4 }, { -843, 10, -4 }, { 10189, 10, -4 }, { -10331, 10, -4 }, { 10693, 10, -4 }, { 8594, 10, -4 }, { 2058, 10, -4 }, { 7141, 10, -4 }, { -389, 10, -3 }, { 3166, 10, -4 }, { -5272, 10, -4 }, { 102, 10, -4 }, { -4499, 10, -4 }, { 16526, 10, -4 }, { -3045, 10, -4 }, { 893, 10, -3 }, { 11401, 10, -4 }, { -26106, 10, -4 }, { -1661, 10, -4 }, { 12779, 10, -4 }, { -19696, 10, -4 }, { -4722, 10, -4 }, { -14149, 10, -4 }, { 24196, 10, -4 }, { 25664, 10, -4 }, { 15665, 10, -4 }, { -20804, 10, -4 }, { 16715, 10, -4 }, { 23711, 10, -4 }, { 3768, 10, -4 }, { 19239, 10, -4 }, { 6741, 10, -4 }, { -8477, 10, -4 }, { -938, 10, -3 }, { -1828, 10, -4 }, { 13725, 10, -4 }, { 3182, 10, -4 }, { -12919, 10, -4 }, { -9627, 10, -4 }, { -2352, 10, -4 }, { -10412, 10, -4 }, { 26981, 10, -4 }, { 1811, 10, -4 }, { -13665, 10, -4 }, { 13471, 10, -4 }, { 1288, 10, -3 }, { 20916, 10, -4 }, { 381, 10, -3 }, { -33274, 10, -4 }, { -23199, 10, -4 }, { -31254, 10, -4 }, { -6181, 10, -4 }, { -6675, 10, -4 }, { 887, 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 "00364CAF00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1091188, 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 { 50755, 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 { "10165383 225 18060420175550822409", "10369192 42 18337953394275015357", "11763715 3 17542522964221674372", "11991303 11 18412267246370565082", "12160290 23 17986692543481967591", "12788726 201 18122041346804212523", "133893 2 17622751725245797913", "13757389 114 18408604781886659164", "15064981 194 18189055472378161116", "15064986 266 18199468943031392424", "15297060 5 18271805696547417257", "15439362 3 18341051792688509038", "15890870 6 18339922623573686601", "15927050 60 18411979144339282474", "16090146 7 18262224616942671383", "19311894 1 18262797501361208756", "19319366 153 18199459979424024857", "21120745 212 17904205071894333468", "21756936 100 18334575741666830544", "23559900 14 17470729906579958057", "42626532 9 18056754562960669672", "4461854 278 18336842926432938121", "44802255 64 18336828602332253768", "5265222 85 18339640032595893328", "563151 40 18201716250219673635", "59755656 520 18411412916828980528", "6009941 240 18059857277700990888", "6669772 16 18130511808073785222", "6691757 9 18343310275191615544", "9896288 288 18335987549041153107" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 74769, 10, -2 }, { 1711, 10, -2 }, { 818, 10, -2 }, { 18, 10, -1 }, { 5285, 10, -2 }, { 1791, 10, -2 }, { 63, 10, -2 }, { -2164, 10, -2 }, { -265, 10, -2 }, { -1293, 10, -2 }, { -46, 10, -2 }, { -61, 10, -2 }, { 33, 10, -2 }, { -133, 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 { 1605835, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4138, 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 { 3, 88, 49, 69, 48, 73, 67, 31, 74, 84, 103, 98, 40, 80, 59, 54, 61, 72, 92, 94, 78, 53, 42, 83, 56, 36, 18, 5, 102, 7, 28, 104, 86, 97, 47, 89, 85, 29, 90, 8, 96, 63, 57, 95, 46, 23, 71, 11, 99, 77, 22, 20, 60, 38, 44, 15, 58, 35, 79, 82, 81, 10, 93, 91, 13, 55, 68, 43, 87, 52, 9, 14, 25, 65, 75, 32, 12, 34, 21, 17, 30, 37, 4, 62, 50, 64, 6, 41, 105, 70, 16, 26, 2, 33, 45, 100, 51, 39, 24, 66, 1, 27, 76, 19, 101 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "46", "1 -0.57", "10 0.44", "11 0.63", "12 0.56", "13 0.05", "14 -0.15", "15 -0.15", "16 -0.14", "17 0.03", "18 0.08", "19 -0.15", "2 -0.53", "20 0.08", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "27 -0.14", "28 -0.15", "3 -0.57", "30 0.14", "31 -0.15", "32 -0.15", "33 -0.15", "35 -0.15", "36 0.14", "37 0.28", "4 -0.36", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.45", "5 -0.36", "53 0.15", "59 0.15", "6 -0.66", "60 0.15", "61 0.15", "64 0.15", "7 0.58", "8 -0.12", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 104, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 38 hydrophobe", "1 4 acceptor", "1 5 acceptor", "5 6 7 8 11 12 rings", "6 16 23 24 32 33 35 rings", "6 17 21 22 27 28 31 rings", "6 9 14 15 18 19 20 rings" } } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } }