PC-Compounds ::= { { id { id cid 4449 }, 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 }, element { cl, o, o, n, 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 23, 17, 25, 28, 9, 10, 13, 11, 12, 16, 8, 15, 17, 17, 18, 21, 18, 11, 34, 35, 12, 36, 37, 38, 39, 40, 41, 14, 42, 43, 15, 44, 45, 46, 47, 19, 20, 22, 23, 48, 24, 49, 25, 50, 51, 27, 52, 53, 26, 26, 54, 55, 56, 57, 58, 59, 60, 29, 30, 31, 61, 32, 62, 33, 63, 33, 64, 65 }, order { single, double, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { -64204, 10, -4 }, { 40806, 10, -4 }, { 32695, 10, -4 }, { -9159, 10, -4 }, { -34651, 10, -4 }, { 34254, 10, -4 }, { 44747, 10, -4 }, { 35353, 10, -4 }, { -16962, 10, -4 }, { -11497, 10, -4 }, { -31945, 10, -4 }, { -26295, 10, -4 }, { 5083, 10, -4 }, { 12889, 10, -4 }, { 27875, 10, -4 }, { -47526, 10, -4 }, { 40074, 10, -4 }, { 41544, 10, -4 }, { -49243, 10, -4 }, { -5864, 10, -3 }, { 5164, 10, -3 }, { 45036, 10, -4 }, { -62075, 10, -4 }, { -71472, 10, -4 }, { 41911, 10, -4 }, { -73189, 10, -4 }, { 58747, 10, -4 }, { 20143, 10, -4 }, { 18342, 10, -4 }, { 917, 10, -3 }, { 5566, 10, -4 }, { -3606, 10, -4 }, { -5409, 10, -4 }, { -1382, 10, -3 }, { -1531, 10, -3 }, { -5874, 10, -4 }, { -8256, 10, -4 }, { -37203, 10, -4 }, { -35437, 10, -4 }, { -29265, 10, -4 }, { -27618, 10, -4 }, { 9236, 10, -4 }, { 644, 10, -3 }, { 8741, 10, -4 }, { 11683, 10, -4 }, { 29708, 10, -4 }, { 32593, 10, -4 }, { -40603, 10, -4 }, { -57688, 10, -4 }, { 57041, 10, -4 }, { 58912, 10, -4 }, { 44741, 10, -4 }, { 37545, 10, -4 }, { -8013, 10, -3 }, { 47418, 10, -4 }, { 36813, 10, -4 }, { -83248, 10, -4 }, { 59099, 10, -4 }, { 61228, 10, -4 }, { 66521, 10, -4 }, { 26644, 10, -4 }, { 10517, 10, -4 }, { 4165, 10, -4 }, { -12148, 10, -4 }, { -15355, 10, -4 } }, y { { 29267, 10, -4 }, { -4335, 10, -4 }, { 22603, 10, -4 }, { -24254, 10, -4 }, { -12188, 10, -4 }, { -1978, 10, -3 }, { -1445, 10, -4 }, { -20383, 10, -4 }, { -2763, 10, -3 }, { -10239, 10, -4 }, { -25714, 10, -4 }, { -7752, 10, -4 }, { -26637, 10, -4 }, { -27879, 10, -4 }, { -30245, 10, -4 }, { -6825, 10, -4 }, { -7967, 10, -4 }, { -9394, 10, -4 }, { 6941, 10, -4 }, { -15248, 10, -4 }, { 11319, 10, -4 }, { -566, 10, -3 }, { 12284, 10, -4 }, { -9907, 10, -4 }, { 22889, 10, -4 }, { 386, 10, -3 }, { -10965, 10, -4 }, { 27532, 10, -4 }, { 37673, 10, -4 }, { 22407, 10, -4 }, { 42689, 10, -4 }, { 27422, 10, -4 }, { 37563, 10, -4 }, { -21462, 10, -4 }, { -38115, 10, -4 }, { -7509, 10, -4 }, { -3515, 10, -4 }, { -27502, 10, -4 }, { -33139, 10, -4 }, { -13188, 10, -4 }, { 2924, 10, -4 }, { -18788, 10, -4 }, { -36113, 10, -4 }, { -36123, 10, -4 }, { -18791, 10, -4 }, { -39787, 10, -4 }, { -30709, 10, -4 }, { 13544, 10, -4 }, { -25996, 10, -4 }, { 12256, 10, -4 }, { 11525, 10, -4 }, { 5177, 10, -4 }, { -10004, 10, -4 }, { -1646, 10, -3 }, { 3236, 10, -3 }, { 21915, 10, -4 }, { 7882, 10, -4 }, { -21876, 10, -4 }, { -8325, 10, -4 }, { -6879, 10, -4 }, { 42144, 10, -4 }, { 14498, 10, -4 }, { 50631, 10, -4 }, { 23447, 10, -4 }, { 41476, 10, -4 } }, z { { -6182, 10, -4 }, { 2191, 10, -3 }, { 826, 10, -3 }, { 3892, 10, -4 }, { -629, 10, -4 }, { 5405, 10, -4 }, { -998, 10, -4 }, { -8237, 10, -4 }, { -8075, 10, -4 }, { 7589, 10, -4 }, { -5595, 10, -4 }, { 106, 10, -2 }, { 1571, 10, -4 }, { 14688, 10, -4 }, { 12913, 10, -4 }, { -1764, 10, -4 }, { 10257, 10, -4 }, { -11425, 10, -4 }, { -3215, 10, -4 }, { -1484, 10, -4 }, { -1205, 10, -4 }, { -25437, 10, -4 }, { -4386, 10, -4 }, { -2654, 10, -4 }, { -2562, 10, -4 }, { -4106, 10, -4 }, { -29092, 10, -4 }, { 5815, 10, -4 }, { -359, 10, -3 }, { 12733, 10, -4 }, { -6078, 10, -4 }, { 10244, 10, -4 }, { 839, 10, -4 }, { -16605, 10, -4 }, { -10839, 10, -4 }, { 16573, 10, -4 }, { -469, 10, -4 }, { -15058, 10, -4 }, { 1695, 10, -4 }, { 19663, 10, -4 }, { 12676, 10, -4 }, { -4853, 10, -4 }, { -381, 10, -3 }, { 20626, 10, -4 }, { 20693, 10, -4 }, { 7851, 10, -4 }, { 22792, 10, -4 }, { -3591, 10, -4 }, { -23, 10, -3 }, { 8286, 10, -4 }, { -9364, 10, -4 }, { -26802, 10, -4 }, { -32154, 10, -4 }, { -2404, 10, -4 }, { -2339, 10, -4 }, { -12228, 10, -4 }, { -5, 10, -1 }, { -2819, 10, -3 }, { -39418, 10, -4 }, { -22561, 10, -4 }, { -8976, 10, -4 }, { 20061, 10, -4 }, { -13352, 10, -4 }, { 15642, 10, -4 }, { -1086, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000116100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 868353, 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 { 45674, 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 { "10675989 125 18334856143128758728", "10677394 325 17896907485269117372", "10816530 90 18189887622729747137", "11828532 37 18337688510656801174", "1200032 147 16226907678126318742", "14117953 113 18342735187639698366", "14537116 161 18412830179249463343", "14931854 50 18338254699494702374", "15001296 14 18336542819772403345", "15183329 4 18410571795404296505", "15210252 30 18187931728871837956", "15274700 256 18337666431590558490", "15274700 259 17316177166602219837", "15351339 4 18409721838524723649", "15781502 589 18269270158504603958", "15968369 153 18059276696210831625", "16067689 134 17981898441142733673", "16067689 302 18053102015762822679", "16067690 210 15141240967227785629", "20764821 26 18263061323505251316", "21057603 40 16916788431954654143", "21279426 13 18412824668949444557", "21860390 5 18126852818587804006", "23559900 14 17917997225774061847", "4066623 53 18340497656171445158", "437795 70 18128556906670254854", "508180 173 18338809982530774866", "5109719 28 18338805610755662747", "513532 50 18130503128345877650", "5265222 85 17830742315203705245", "53794403 172 18119248604253832085", "550186 83 17750210630283764776", "5776283 40 18046355394422491076" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64435, 10, -2 }, { 1669, 10, -2 }, { 529, 10, -2 }, { 166, 10, -2 }, { 2254, 10, -2 }, { 406, 10, -2 }, { 68, 10, -2 }, { -6, 10, -1 }, { 669, 10, -2 }, { -127, 10, -2 }, { -47, 10, -2 }, { -337, 10, -2 }, { -69, 10, -2 }, { 63, 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 { 1348006, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3666, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 4, 6, 30, 45, 22, 39, 21, 29, 18, 10, 37, 38, 11, 36, 27, 16, 35, 15, 28, 24, 26, 43, 25, 13, 17, 7, 12, 5, 32, 34, 33, 8, 41, 14, 9, 44, 2, 19, 3, 23, 31, 40, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 0.27", "11 0.37", "12 0.37", "13 0.27", "15 0.3", "16 0.1", "17 0.69", "18 0.45", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.3", "22 0.06", "23 0.18", "24 -0.15", "25 0.28", "26 -0.15", "28 0.08", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.81", "48 0.15", "49 0.15", "5 -0.84", "54 0.15", "57 0.15", "6 -0.3", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "7 -0.42", "8 -0.51", "9 0.27" } }, { 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 { 112, 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 { "9", "1 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 4 cation", "1 5 cation", "5 6 7 8 17 18 rings", "6 16 19 20 23 24 26 rings", "6 28 29 30 31 32 33 rings", "6 4 5 9 10 11 12 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }