PC-Compounds ::= { { id { id cid 51182166 }, 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 }, element { o, o, o, 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 } }, 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, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 10, 15, 11, 17, 6, 11, 37, 12, 17, 41, 7, 9, 29, 8, 30, 31, 10, 32, 33, 34, 35, 36, 13, 12, 38, 39, 14, 40, 15, 42, 43, 17, 20, 21, 19, 22, 23, 24, 25, 22, 44, 23, 45, 46, 47, 26, 48, 27, 49, 28, 50, 28, 51, 52 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 9, below 29, 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, 50, 51, 52 }, conformers { { x { { 28667, 10, -4 }, { 27917, 10, -4 }, { 7091, 10, -4 }, { 43107, 10, -4 }, { 7777, 10, -4 }, { 5427, 10, -3 }, { 58776, 10, -4 }, { 47862, 10, -4 }, { 65805, 10, -4 }, { 42146, 10, -4 }, { 3078, 10, -3 }, { 21211, 10, -4 }, { 47803, 10, -4 }, { 37114, 10, -4 }, { 25686, 10, -4 }, { -12376, 10, -4 }, { 1691, 10, -4 }, { -38791, 10, -4 }, { -5249, 10, -3 }, { -20956, 10, -4 }, { -17004, 10, -4 }, { -34164, 10, -4 }, { -30211, 10, -4 }, { -62435, 10, -4 }, { -55755, 10, -4 }, { -75645, 10, -4 }, { -68963, 10, -4 }, { -78909, 10, -4 }, { 51263, 10, -4 }, { 62304, 10, -4 }, { 67363, 10, -4 }, { 39774, 10, -4 }, { 521, 10, -2 }, { 69292, 10, -4 }, { 6268, 10, -3 }, { 74274, 10, -4 }, { 44533, 10, -4 }, { 2352, 10, -3 }, { 22017, 10, -4 }, { 5831, 10, -3 }, { 2568, 10, -4 }, { 37668, 10, -4 }, { 15219, 10, -4 }, { -17552, 10, -4 }, { -10575, 10, -4 }, { -40725, 10, -4 }, { -33643, 10, -4 }, { -60063, 10, -4 }, { -48126, 10, -4 }, { -83389, 10, -4 }, { -71507, 10, -4 }, { -89194, 10, -4 } }, y { { 18686, 10, -4 }, { -6497, 10, -4 }, { -13301, 10, -4 }, { -16401, 10, -4 }, { -2106, 10, -3 }, { -7611, 10, -4 }, { -378, 10, -4 }, { 8108, 10, -4 }, { -15579, 10, -4 }, { 18844, 10, -4 }, { -15097, 10, -4 }, { -26037, 10, -4 }, { 29205, 10, -4 }, { 35838, 10, -4 }, { 29058, 10, -4 }, { -10606, 10, -4 }, { -14992, 10, -4 }, { -2365, 10, -4 }, { 1906, 10, -4 }, { -9781, 10, -4 }, { -7311, 10, -4 }, { -5661, 10, -4 }, { -3191, 10, -4 }, { -7512, 10, -4 }, { 15439, 10, -4 }, { -3397, 10, -4 }, { 19555, 10, -4 }, { 10136, 10, -4 }, { -157, 10, -4 }, { -7748, 10, -4 }, { 6041, 10, -4 }, { 1623, 10, -4 }, { 12955, 10, -4 }, { -2336, 10, -3 }, { -20536, 10, -4 }, { -905, 10, -3 }, { -23963, 10, -4 }, { -29649, 10, -4 }, { -34344, 10, -4 }, { 31687, 10, -4 }, { -22635, 10, -4 }, { 44477, 10, -4 }, { 30281, 10, -4 }, { -12348, 10, -4 }, { -751, 10, -3 }, { -5081, 10, -4 }, { -591, 10, -4 }, { -18101, 10, -4 }, { 22912, 10, -4 }, { -10729, 10, -4 }, { 30092, 10, -4 }, { 13342, 10, -4 } }, z { { 4373, 10, -4 }, { -16456, 10, -4 }, { 17584, 10, -4 }, { -1914, 10, -4 }, { -4272, 10, -4 }, { -4479, 10, -4 }, { 8321, 10, -4 }, { 15014, 10, -4 }, { -10503, 10, -4 }, { 6102, 10, -4 }, { -8164, 10, -4 }, { -3929, 10, -4 }, { -96, 10, -3 }, { -7444, 10, -4 }, { -3884, 10, -4 }, { 4795, 10, -4 }, { 6684, 10, -4 }, { 125, 10, -3 }, { -592, 10, -4 }, { 15763, 10, -4 }, { -7945, 10, -4 }, { 13989, 10, -4 }, { -9717, 10, -4 }, { -3234, 10, -4 }, { 274, 10, -4 }, { -501, 10, -3 }, { -1501, 10, -4 }, { -4144, 10, -4 }, { -11927, 10, -4 }, { 15654, 10, -4 }, { 5959, 10, -4 }, { 18593, 10, -4 }, { 23894, 10, -4 }, { -3621, 10, -4 }, { -19761, 10, -4 }, { -12856, 10, -4 }, { 4718, 10, -4 }, { 6141, 10, -4 }, { -11001, 10, -4 }, { -1396, 10, -4 }, { -1283, 10, -3 }, { -13907, 10, -4 }, { -6255, 10, -4 }, { 2576, 10, -3 }, { -16693, 10, -4 }, { 22643, 10, -4 }, { -19705, 10, -4 }, { -3942, 10, -4 }, { 2326, 10, -4 }, { -7067, 10, -4 }, { -827, 10, -4 }, { -5526, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030CFA5600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 601543, 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 { 40597, 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 { "10319926 262 16950288442276034145", "10673678 19 18131349743108184070", "10763959 59 18408327679170630302", "10811444 77 18409730685635158705", "11456790 92 17895756184181380616", "12107698 1 18340205189524084421", "13617811 41 14620794907915710371", "13685833 64 9151172056135293690", "14117953 113 18342742906180816862", "14429380 56 18338222830763474079", "14556957 393 17131840828836455273", "14681490 219 18342173341535440457", "14725015 67 18334847287291004640", "15003188 100 18412829083800992502", "15183329 4 17060346249113115009", "15419008 145 18190447282384928544", "15439362 3 18339643473128499836", "15537594 2 11458426868675749722", "18335252 114 18340204098834571614", "20157964 124 18342177777766476443", "20554085 129 16950559965855932515", "20715895 44 18412825798224565488", "21033648 29 17894631504546331306", "21150785 3 17632289056930571975", "21298829 104 18271520996477567384", "21475661 188 18261393381830471426", "21641784 216 16200160872169006569", "23576562 1 18267314290717010558", "24893992 56 18334294266690269411", "249057 3 18060701680681851654", "2838139 119 18335417963790149941", "3459 39 16515673425977385799", "34797466 226 18202571661950559711", "397830 11 18115881848737683371", "474 4 18342460378547189546", "54076057 255 17894925040181554476", "57724786 102 18042123322848788796", "58902169 19 18131344194173981855" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54866, 10, -2 }, { 2088, 10, -2 }, { 318, 10, -2 }, { 127, 10, -2 }, { 2362, 10, -2 }, { 255, 10, -2 }, { -29, 10, -2 }, { 665, 10, -2 }, { 286, 10, -2 }, { -513, 10, -2 }, { 55, 10, -2 }, { -69, 10, -2 }, { -31, 10, -2 }, { 99, 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 { 1168821, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3053, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 51, 3, 48, 29, 95, 32, 31, 103, 87, 75, 42, 97, 99, 49, 98, 56, 14, 63, 16, 19, 70, 8, 94, 52, 61, 68, 41, 77, 84, 35, 73, 27, 93, 65, 13, 60, 72, 6, 90, 45, 53, 62, 30, 69, 82, 59, 20, 64, 24, 67, 5, 57, 11, 78, 22, 25, 83, 26, 71, 101, 92, 43, 34, 85, 79, 74, 9, 46, 55, 17, 18, 66, 104, 40, 15, 47, 44, 96, 4, 38, 37, 86, 2, 36, 58, 28, 91, 21, 88, 7, 33, 102, 12, 54, 89, 81, 76, 100, 39, 23, 50, 80, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.28", "10 -0.04", "11 0.57", "12 0.36", "13 -0.15", "14 -0.15", "15 -0.01", "16 0.09", "17 0.54", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "37 0.37", "4 -0.73", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "6 0.3", "8 0.18" } }, { 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 { 1, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 1 10 13 14 15 rings", "6 16 18 20 21 22 23 rings", "6 19 24 25 26 27 28 rings" } } }, count { heavy-atom 28, 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 4 } } }