PC-Compounds ::= { { id { id cid 53092407 }, 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 { s, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 14, 15, 15, 16, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 11, 17, 10, 12, 14, 25, 26, 24, 11, 14, 15, 9, 11, 13, 24, 39, 10, 16, 32, 33, 13, 20, 19, 16, 17, 34, 35, 22, 19, 21, 23, 36, 21, 37, 38, 40, 41, 42, 43, 44, 45, 25, 46, 47, 27, 28, 29, 48, 30, 49, 31, 50, 31, 51, 52 }, order { single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, 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 }, conformers { { x { { 28255, 10, -4 }, { -17222, 10, -4 }, { 33381, 10, -4 }, { -3637, 10, -4 }, { -32341, 10, -4 }, { 29575, 10, -4 }, { 731, 10, -3 }, { -21791, 10, -4 }, { 2985, 10, -4 }, { -1193, 10, -3 }, { 20121, 10, -4 }, { -29911, 10, -4 }, { -32289, 10, -4 }, { 25875, 10, -4 }, { 42602, 10, -4 }, { 11114, 10, -4 }, { 43863, 10, -4 }, { -55834, 10, -4 }, { -4525, 10, -3 }, { -40495, 10, -4 }, { -53456, 10, -4 }, { 5651, 10, -3 }, { -697, 10, -2 }, { -22388, 10, -4 }, { -8781, 10, -4 }, { 10034, 10, -4 }, { 18212, 10, -4 }, { 15728, 10, -4 }, { 32084, 10, -4 }, { 29599, 10, -4 }, { 37777, 10, -4 }, { -14739, 10, -4 }, { -16095, 10, -4 }, { 50732, 10, -4 }, { 7363, 10, -4 }, { -47814, 10, -4 }, { -38814, 10, -4 }, { -6161, 10, -3 }, { -12614, 10, -4 }, { 57289, 10, -4 }, { 65261, 10, -4 }, { 56981, 10, -4 }, { -73737, 10, -4 }, { -69797, 10, -4 }, { -76399, 10, -4 }, { -9861, 10, -4 }, { -2558, 10, -4 }, { 14164, 10, -4 }, { 9405, 10, -4 }, { 38457, 10, -4 }, { 34033, 10, -4 }, { 48577, 10, -4 } }, y { { 82, 10, -4 }, { -15656, 10, -4 }, { -41747, 10, -4 }, { 30285, 10, -4 }, { 2927, 10, -3 }, { -21958, 10, -4 }, { -14386, 10, -4 }, { 10127, 10, -4 }, { -25581, 10, -4 }, { -26897, 10, -4 }, { -13181, 10, -4 }, { -11689, 10, -4 }, { 1072, 10, -4 }, { -3336, 10, -3 }, { -18233, 10, -4 }, { -34847, 10, -4 }, { -6808, 10, -4 }, { -4034, 10, -4 }, { 49, 10, -2 }, { -20623, 10, -4 }, { -16795, 10, -4 }, { -242, 10, -4 }, { 49, 10, -4 }, { 23219, 10, -4 }, { 29831, 10, -4 }, { 29913, 10, -4 }, { 35233, 10, -4 }, { 24214, 10, -4 }, { 34852, 10, -4 }, { 23834, 10, -4 }, { 29154, 10, -4 }, { -35945, 10, -4 }, { -27746, 10, -4 }, { -24409, 10, -4 }, { -43528, 10, -4 }, { 14615, 10, -4 }, { -30564, 10, -4 }, { -23846, 10, -4 }, { 6677, 10, -4 }, { 9789, 10, -4 }, { -596, 10, -3 }, { 63, 10, -3 }, { 6876, 10, -4 }, { 5049, 10, -4 }, { -8585, 10, -4 }, { 40007, 10, -4 }, { 23876, 10, -4 }, { 39974, 10, -4 }, { 2004, 10, -3 }, { 39029, 10, -4 }, { 19384, 10, -4 }, { 2885, 10, -3 } }, z { { -15527, 10, -4 }, { 8275, 10, -4 }, { 9511, 10, -4 }, { 5916, 10, -4 }, { -10785, 10, -4 }, { -2297, 10, -4 }, { -6403, 10, -4 }, { -1989, 10, -4 }, { 418, 10, -4 }, { 1507, 10, -4 }, { -7385, 10, -4 }, { 4818, 10, -4 }, { -288, 10, -4 }, { 4628, 10, -4 }, { -4794, 10, -4 }, { 5826, 10, -4 }, { -11692, 10, -4 }, { -2079, 10, -4 }, { -3737, 10, -4 }, { 6475, 10, -4 }, { 3027, 10, -4 }, { -15898, 10, -4 }, { -5756, 10, -4 }, { -6922, 10, -4 }, { -7232, 10, -4 }, { 7313, 10, -4 }, { -2656, 10, -4 }, { 18699, 10, -4 }, { -1239, 10, -4 }, { 20118, 10, -4 }, { 10147, 10, -4 }, { 703, 10, -3 }, { -8625, 10, -4 }, { -1241, 10, -4 }, { 11124, 10, -4 }, { -7717, 10, -4 }, { 10525, 10, -4 }, { 4405, 10, -4 }, { 751, 10, -4 }, { -11579, 10, -4 }, { -12633, 10, -4 }, { -26802, 10, -4 }, { 1788, 10, -4 }, { -155, 10, -2 }, { -6494, 10, -4 }, { -11144, 10, -4 }, { -14042, 10, -4 }, { -11548, 10, -4 }, { 26487, 10, -4 }, { -898, 10, -3 }, { 28977, 10, -4 }, { 11245, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032A203700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 945784, 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 { 4576, 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 { "10864689 126 18411984620079024719", "114674 6 18340203098065084264", "12156800 1 15939192783332202980", "13402501 40 18340208599897013324", "13617811 41 18187366579858823109", "14725015 67 18337103484312099176", "14931854 50 18337685126416841764", "14932702 115 17981884142979723432", "15351339 4 18263085418915561434", "16067689 134 17766292972663934081", "17093844 170 18267868478795092576", "20642791 35 18410571782682612851", "20764821 26 18265892639129965164", "21344244 246 18195511818264238647", "23352939 185 18270967847749843835", "23559900 14 18261677060188877589", "238918 7 18055336188449891856", "3298306 158 18126564759078127001", "4093350 32 17489599986964720485", "484989 97 18264787608780437126", "508706 21 17834963344373200350", "5265222 85 17689160431888070645", "532947 4 18339640174303154411", "5776283 40 18191883425418392356", "6823239 73 18411412912550325112" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60339, 10, -2 }, { 119, 10, -1 }, { 578, 10, -2 }, { 135, 10, -2 }, { 136, 10, -1 }, { 35, 10, -2 }, { -2, 10, -1 }, { -151, 10, -2 }, { 263, 10, -2 }, { -533, 10, -2 }, { -148, 10, -2 }, { -146, 10, -2 }, { 58, 10, -2 }, { 19, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1296532, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3334, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 106, 73, 154, 46, 115, 147, 111, 98, 60, 50, 21, 84, 22, 117, 107, 135, 14, 34, 155, 49, 136, 122, 62, 2, 78, 93, 153, 118, 64, 113, 10, 108, 170, 141, 171, 131, 39, 37, 97, 70, 52, 163, 151, 109, 61, 158, 83, 29, 43, 8, 177, 54, 80, 101, 81, 92, 176, 143, 13, 145, 71, 55, 51, 11, 35, 94, 104, 128, 31, 164, 152, 86, 41, 89, 112, 102, 27, 6, 44, 23, 175, 125, 169, 48, 16, 172, 47, 166, 105, 45, 156, 110, 72, 95, 126, 25, 32, 119, 116, 58, 7, 138, 161, 40, 68, 18, 100, 9, 137, 146, 149, 12, 157, 57, 144, 121, 30, 142, 63, 5, 162, 87, 129, 127, 36, 150, 67, 134, 76, 15, 38, 140, 114, 174, 56, 90, 130, 74, 66, 133, 132, 42, 88, 124, 33, 139, 91, 59, 167, 79, 28, 165, 103, 20, 123, 173, 168, 24, 160, 17, 19, 120, 99, 96, 3, 159, 75, 77, 53, 85, 65, 4, 26, 148, 69, 82 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.24", "10 0.42", "11 0.65", "12 0.08", "13 0.12", "14 0.62", "15 -0.04", "16 -0.14", "17 -0.04", "18 -0.14", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.14", "23 0.14", "24 0.57", "25 0.34", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.36", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "6 -0.23", "7 -0.62", "8 -0.55", "9 0.03" } }, { 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 { 8, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 6 11 15 17 rings", "6 12 13 18 19 20 21 rings", "6 26 27 28 29 30 31 rings", "6 6 7 9 11 14 16 rings" } } }, count { heavy-atom 31, 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 3 } } }