PC-Compounds ::= { { id { id cid 61396 }, 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 }, element { 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, 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, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 9, 14, 33, 3, 8, 18, 5, 21, 24, 7, 8, 12, 10, 13, 9, 11, 11, 30, 31, 15, 32, 16, 34, 17, 35, 36, 16, 37, 38, 39, 40, 41, 19, 20, 22, 42, 23, 43, 22, 23, 44, 45, 25, 26, 27, 46, 28, 47, 29, 48, 29, 49, 50 }, order { single, single, single, double, single, single, double, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -31671, 10, -4 }, { -18964, 10, -4 }, { -1454, 10, -3 }, { 41282, 10, -4 }, { 45328, 10, -4 }, { -40608, 10, -4 }, { -54731, 10, -4 }, { -33016, 10, -4 }, { -39256, 10, -4 }, { -60846, 10, -4 }, { -53146, 10, -4 }, { -34492, 10, -4 }, { -62324, 10, -4 }, { -37645, 10, -4 }, { -4219, 10, -3 }, { -56079, 10, -4 }, { -26896, 10, -4 }, { -498, 10, -4 }, { 5962, 10, -4 }, { 6846, 10, -4 }, { 27308, 10, -4 }, { 19899, 10, -4 }, { 20783, 10, -4 }, { 5937, 10, -3 }, { 65824, 10, -4 }, { 66714, 10, -4 }, { 79761, 10, -4 }, { 8065, 10, -3 }, { 87173, 10, -4 }, { -71689, 10, -4 }, { -58454, 10, -4 }, { -23682, 10, -4 }, { -21577, 10, -4 }, { -73195, 10, -4 }, { -43954, 10, -4 }, { -43833, 10, -4 }, { -37338, 10, -4 }, { -62066, 10, -4 }, { -20437, 10, -4 }, { -20549, 10, -4 }, { -31415, 10, -4 }, { 273, 10, -4 }, { 1844, 10, -4 }, { 24892, 10, -4 }, { 2647, 10, -3 }, { 60126, 10, -4 }, { 61712, 10, -4 }, { 8484, 10, -3 }, { 86424, 10, -4 }, { 98024, 10, -4 } }, y { { -25928, 10, -4 }, { -1016, 10, -4 }, { -856, 10, -4 }, { 1192, 10, -4 }, { 1339, 10, -4 }, { 10286, 10, -4 }, { 9432, 10, -4 }, { -1529, 10, -4 }, { -14005, 10, -4 }, { -321, 10, -3 }, { -14844, 10, -4 }, { 22927, 10, -4 }, { 21247, 10, -4 }, { -38904, 10, -4 }, { 34561, 10, -4 }, { 33724, 10, -4 }, { -49603, 10, -4 }, { -342, 10, -4 }, { 11983, 10, -4 }, { -12161, 10, -4 }, { 679, 10, -4 }, { 12494, 10, -4 }, { -11649, 10, -4 }, { 1852, 10, -4 }, { 14179, 10, -4 }, { -9966, 10, -4 }, { 14692, 10, -4 }, { -9451, 10, -4 }, { 2878, 10, -4 }, { -4097, 10, -4 }, { -24315, 10, -4 }, { 24044, 10, -4 }, { -24973, 10, -4 }, { 20831, 10, -4 }, { -40363, 10, -4 }, { -40259, 10, -4 }, { 44278, 10, -4 }, { 42785, 10, -4 }, { -48679, 10, -4 }, { -48828, 10, -4 }, { -59571, 10, -4 }, { 21241, 10, -4 }, { -21809, 10, -4 }, { 22149, 10, -4 }, { -20912, 10, -4 }, { 23432, 10, -4 }, { -19613, 10, -4 }, { 24291, 10, -4 }, { -1865, 10, -3 }, { 3277, 10, -4 } }, z { { 2647, 10, -4 }, { 2892, 10, -4 }, { -8806, 10, -4 }, { -7749, 10, -4 }, { 4114, 10, -4 }, { 2489, 10, -4 }, { 2223, 10, -4 }, { 2627, 10, -4 }, { 2507, 10, -4 }, { 21, 10, -2 }, { 2241, 10, -4 }, { 2608, 10, -4 }, { 2085, 10, -4 }, { 2526, 10, -4 }, { 2471, 10, -4 }, { 2211, 10, -4 }, { 2503, 10, -4 }, { -8545, 10, -4 }, { -842, 10, -3 }, { -841, 10, -3 }, { -8026, 10, -4 }, { -816, 10, -3 }, { -815, 10, -3 }, { 4397, 10, -4 }, { 4538, 10, -4 }, { 4529, 10, -4 }, { 4811, 10, -4 }, { 4802, 10, -4 }, { 4944, 10, -4 }, { 1896, 10, -4 }, { 2146, 10, -4 }, { 2877, 10, -4 }, { 2893, 10, -4 }, { 1882, 10, -4 }, { 11372, 10, -4 }, { -6421, 10, -4 }, { 2582, 10, -4 }, { 2108, 10, -4 }, { -6296, 10, -4 }, { 11398, 10, -4 }, { 2392, 10, -4 }, { -8542, 10, -4 }, { -8517, 10, -4 }, { -8073, 10, -4 }, { -8053, 10, -4 }, { 4443, 10, -4 }, { 4427, 10, -4 }, { 4922, 10, -4 }, { 4907, 10, -4 }, { 5157, 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 "0000EFD400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 935657, 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 { 30474, 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 { "10 15 18201719565886940508", "100830 39 18411699872379646528", "10299344 5 18040716961914646200", "10319926 262 18341883126136109384", "10411042 1 17978792639011995955", "10835480 77 18201720591951925773", "11315181 36 18186519921381529541", "12013929 2 18271807857674978924", "12013929 94 18191872443181747754", "12596602 18 18411135862238683912", "13403585 85 18413953884338794441", "13673619 4 11819289849102977509", "13885169 127 18410009927550284624", "13911987 19 16486969558243023501", "14251764 18 18259705601575540692", "14394314 77 18187928322572979753", "14844126 61 18263931097971168235", "14849402 71 18115594880472141844", "14856354 85 18339084890175604791", "14933364 13 18413107256501714520", "15021287 119 16732987526345192300", "15183329 4 14707206617759504992", "15348495 7 18342454893936833944", "15461852 350 17632287991172138669", "16989713 51 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"OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5719, 10, -1 }, { 2378, 10, -2 }, { 406, 10, -2 }, { 87, 10, -2 }, { 4819, 10, -2 }, { 365, 10, -2 }, { 12, 10, -2 }, { -756, 10, -2 }, { -697, 10, -2 }, { -979, 10, -2 }, { -66, 10, -2 }, { 47, 10, -2 }, { -1, 10, -2 }, { 12, 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 { 1256541, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 308, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 9, 6, 7, 2, 3, 8, 4 } } } } }, 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 -0.87", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.37", "15 -0.15", "16 -0.15", "18 0.18", "19 -0.15", "2 -0.18", "20 -0.15", "21 0.18", "22 -0.15", "23 -0.15", "24 0.18", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.18", "30 0.15", "31 0.15", "32 0.15", "33 0.4", "34 0.15", "37 0.15", "38 0.15", "4 -0.18", "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 -0.18", "50 0.15", "8 0.18", "9 0.1" } }, { 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 { "6", "1 1 cation", "1 1 donor", "6 18 19 20 21 22 23 rings", "6 24 25 26 27 28 29 rings", "6 6 7 12 13 15 16 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 29, 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 } } }