PC-Compounds ::= { { id { id cid 53383321 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 32, 33, 33, 34 }, aid2 { 11, 12, 22, 34, 8, 9, 12, 11, 16, 36, 13, 14, 25, 26, 10, 11, 35, 13, 15, 17, 18, 14, 19, 22, 23, 37, 20, 21, 25, 38, 26, 39, 24, 40, 27, 29, 28, 30, 32, 24, 41, 42, 45, 46, 31, 43, 31, 44, 47, 48, 49, 50, 51, 52, 53, 33, 54, 34, 55, 56 }, order { double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 4, top 10, bottom 11, below 35, 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, 53, 54, 55, 56 }, conformers { { x { { -10824, 10, -4 }, { 17546, 10, -4 }, { 53261, 10, -4 }, { 8267, 10, -4 }, { -26986, 10, -4 }, { 31797, 10, -4 }, { 3178, 10, -4 }, { -3917, 10, -4 }, { 9663, 10, -4 }, { -1427, 10, -4 }, { -14157, 10, -4 }, { 182, 10, -2 }, { 21376, 10, -4 }, { 30734, 10, -4 }, { -284, 10, -4 }, { -38996, 10, -4 }, { 7841, 10, -4 }, { -8395, 10, -4 }, { 22984, 10, -4 }, { -49517, 10, -4 }, { -40313, 10, -4 }, { 42182, 10, -4 }, { 1425, 10, -4 }, { 13058, 10, -4 }, { 9759, 10, -4 }, { -5752, 10, -4 }, { -61357, 10, -4 }, { -52152, 10, -4 }, { -48411, 10, -4 }, { -29223, 10, -4 }, { -62673, 10, -4 }, { 43953, 10, -4 }, { 56957, 10, -4 }, { 62204, 10, -4 }, { -7793, 10, -4 }, { -28322, 10, -4 }, { -9673, 10, -4 }, { 13412, 10, -4 }, { -15708, 10, -4 }, { 3207, 10, -3 }, { -6366, 10, -4 }, { 1441, 10, -3 }, { -69656, 10, -4 }, { -53322, 10, -4 }, { 16864, 10, -4 }, { -10907, 10, -4 }, { -57399, 10, -4 }, { -47137, 10, -4 }, { -39985, 10, -4 }, { -33176, 10, -4 }, { -222, 10, -2 }, { -23909, 10, -4 }, { -71888, 10, -4 }, { 37097, 10, -4 }, { 61894, 10, -4 }, { 71653, 10, -4 } }, y { { 119, 10, -4 }, { -14189, 10, -4 }, { 6572, 10, -4 }, { 317, 10, -3 }, { -111, 10, -4 }, { 17461, 10, -4 }, { -46474, 10, -4 }, { -419, 10, -3 }, { 16656, 10, -4 }, { -19032, 10, -4 }, { -1288, 10, -4 }, { -2992, 10, -4 }, { 23512, 10, -4 }, { 514, 10, -3 }, { 23318, 10, -4 }, { 2534, 10, -4 }, { -2369, 10, -3 }, { -28079, 10, -4 }, { 36879, 10, -4 }, { -661, 10, -3 }, { 14285, 10, -4 }, { -1035, 10, -4 }, { 36625, 10, -4 }, { 43418, 10, -4 }, { -3738, 10, -3 }, { -41574, 10, -4 }, { -4004, 10, -4 }, { 16893, 10, -4 }, { -19287, 10, -4 }, { 24277, 10, -4 }, { 7747, 10, -4 }, { -13634, 10, -4 }, { -13779, 10, -4 }, { -1256, 10, -4 }, { -1123, 10, -4 }, { -4842, 10, -4 }, { 18682, 10, -4 }, { -16939, 10, -4 }, { -25268, 10, -4 }, { 4227, 10, -3 }, { 41684, 10, -4 }, { 53771, 10, -4 }, { -11015, 10, -4 }, { 25992, 10, -4 }, { -41523, 10, -4 }, { -49041, 10, -4 }, { -25473, 10, -4 }, { -17132, 10, -4 }, { -25296, 10, -4 }, { 34265, 10, -4 }, { 21723, 10, -4 }, { 25251, 10, -4 }, { 9776, 10, -4 }, { -21965, 10, -4 }, { -21984, 10, -4 }, { 3414, 10, -4 } }, z { { -13421, 10, -4 }, { -6392, 10, -4 }, { -13031, 10, -4 }, { 611, 10, -3 }, { 3603, 10, -4 }, { -104, 10, -4 }, { 13387, 10, -4 }, { 9288, 10, -4 }, { 10389, 10, -4 }, { 1073, 10, -3 }, { -1686, 10, -4 }, { -1458, 10, -4 }, { 6986, 10, -4 }, { -393, 10, -3 }, { 17729, 10, -4 }, { -3397, 10, -4 }, { 1999, 10, -3 }, { 2797, 10, -4 }, { 1091, 10, -3 }, { -29, 10, -2 }, { -10795, 10, -4 }, { -11015, 10, -4 }, { 21588, 10, -4 }, { 1817, 10, -3 }, { 20922, 10, -4 }, { 4498, 10, -4 }, { -9801, 10, -4 }, { -17694, 10, -4 }, { 4938, 10, -4 }, { -1152, 10, -3 }, { -17198, 10, -4 }, { -16245, 10, -4 }, { -2183, 10, -3 }, { -19618, 10, -4 }, { 19058, 10, -4 }, { 12515, 10, -4 }, { 2054, 10, -3 }, { 26397, 10, -4 }, { -4672, 10, -4 }, { 8324, 10, -4 }, { 27217, 10, -4 }, { 2115, 10, -3 }, { -9524, 10, -4 }, { -23521, 10, -4 }, { 27998, 10, -4 }, { -1452, 10, -4 }, { 3941, 10, -4 }, { 15596, 10, -4 }, { 1387, 10, -4 }, { -13724, 10, -4 }, { -19501, 10, -4 }, { -2012, 10, -4 }, { -22576, 10, -4 }, { -16239, 10, -4 }, { -26832, 10, -4 }, { -21978, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E909900000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1220361, 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 { 5586, 10, -2 } }, { 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 18113900446504578661", "10190108 129 18264227884764589841", "10305334 12 17833790076036819072", "10675989 125 18336267826117366428", "10693767 8 18059849524172342062", "10721379 63 17244139323799891618", "10930396 42 18194090033891670688", "11093857 51 17894904127057232391", "11115154 58 17418099793282041961", "11297750 10 17832724726199599906", "11578080 2 17974018546074359948", "11720765 8 17775279486775649944", "12058002 1 17907060285007136116", "12202916 173 18273213085175780422", "12293681 160 18410581647826957170", "12788726 201 18270973323954445658", "13149001 5 18268436900472863466", "13757389 114 15385855288626322548", "140371 6 18271261499165079808", "14068700 675 14117804596417340750", "14400156 260 17983299231456015225", "14400156 266 17615680740319514310", "14784336 7 18267020545287811930", "14931854 50 18338246968469355486", "14955137 171 18120065356604473962", "15324884 4 16322588558053122408", "15351339 4 18337107844099803810", "15629462 23 17986408710140963091", "15775530 1 17835528502182307674", "17909252 39 17632015252412017708", "18681886 176 17531533195252116341", "20465049 17 18412822491179109127", "20775438 99 17699824500628337823", "21033648 29 18262792003592320009", "221357 26 18272084989870723365", "22393880 68 18410002269892803247", "22440779 20 16738651270160435634", "23536364 44 18270405970842310333", "23559900 14 18201719616898858459", "25223398 141 17822865306780985755", "3298306 158 18408316683759557531", "340366 18 17417522613721725933", "3633792 109 17969226634320108958", "3729539 64 18410300172713420974", "4015057 19 18059026097790357328", "404807 78 17604718901759451235", "44802255 64 17097243647712987310", "5265222 85 17969800746429153286", "6442390 28 18118105082470577409", "6669772 16 18270386313151023122", "7399639 24 16974487838272880736", "9658208 31 18116713104512056299" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66217, 10, -2 }, { 1202, 10, -2 }, { 522, 10, -2 }, { 22, 10, -1 }, { 55, 10, -1 }, { 69, 10, -2 }, { 5, 10, -2 }, { -36, 10, -2 }, { -1232, 10, -2 }, { -177, 10, -2 }, { 46, 10, -1 }, { -138, 10, -2 }, { -17, 10, -2 }, { 242, 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 { 1475896, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3476, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 7, 46, 18, 40, 33, 60, 63, 59, 22, 47, 38, 64, 11, 12, 27, 24, 44, 49, 54, 51, 62, 32, 26, 43, 39, 23, 30, 42, 57, 65, 56, 14, 1, 17, 25, 4, 31, 34, 50, 21, 28, 36, 8, 16, 55, 41, 35, 45, 20, 52, 15, 29, 58, 61, 10, 9, 53, 13, 5, 2, 37, 6, 48, 19, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.57", "10 -0.14", "11 0.57", "12 0.63", "13 0.18", "14 0.53", "15 -0.15", "16 0.12", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.14", "22 0.05", "23 -0.15", "24 -0.15", "25 0.16", "26 0.16", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.28", "30 0.14", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.01", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.55", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.63", "7 -0.62", "8 0.5", "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 { 6, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "5 3 22 32 33 34 rings", "6 16 20 21 27 28 31 rings", "6 4 6 9 12 13 14 rings", "6 7 10 17 18 25 26 rings", "6 9 13 15 19 23 24 rings" } } }, count { heavy-atom 34, 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 5 } } }