PC-Compounds ::= { { id { id cid 69232122 }, 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 }, element { cl, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 28, 12, 21, 13, 21, 7, 8, 15, 7, 16, 10, 16, 9, 11, 14, 10, 18, 19, 12, 29, 13, 17, 17, 30, 31, 32, 33, 20, 34, 22, 35, 23, 36, 24, 25, 37, 38, 23, 39, 40, 26, 41, 27, 42, 28, 43, 28, 44 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 55096, 10, -4 }, { -53386, 10, -4 }, { -52375, 10, -4 }, { -13315, 10, -4 }, { 7661, 10, -4 }, { 26057, 10, -4 }, { 14, 10, -3 }, { -232, 10, -2 }, { 4833, 10, -4 }, { 18266, 10, -4 }, { -33418, 10, -4 }, { -4279, 10, -3 }, { -42213, 10, -4 }, { -22609, 10, -4 }, { -16328, 10, -4 }, { 20332, 10, -4 }, { -32229, 10, -4 }, { -322, 10, -3 }, { 23322, 10, -4 }, { 28737, 10, -4 }, { -59415, 10, -4 }, { 2093, 10, -4 }, { 15379, 10, -4 }, { 42465, 10, -4 }, { 23159, 10, -4 }, { 50614, 10, -4 }, { 31308, 10, -4 }, { 45035, 10, -4 }, { -34283, 10, -4 }, { -14743, 10, -4 }, { -16029, 10, -4 }, { -26154, 10, -4 }, { -9056, 10, -4 }, { -3182, 10, -3 }, { -13696, 10, -4 }, { 3369, 10, -3 }, { -69706, 10, -4 }, { -59657, 10, -4 }, { -4107, 10, -4 }, { 19601, 10, -4 }, { 47105, 10, -4 }, { 12514, 10, -4 }, { 61291, 10, -4 }, { 2683, 10, -3 } }, y { { -46123, 10, -4 }, { -1749, 10, -3 }, { -22124, 10, -4 }, { 10184, 10, -4 }, { 389, 10, -4 }, { 13711, 10, -4 }, { 11555, 10, -4 }, { 192, 10, -3 }, { 24075, 10, -4 }, { 24668, 10, -4 }, { -3448, 10, -4 }, { -11421, 10, -4 }, { -14067, 10, -4 }, { -784, 10, -4 }, { 15977, 10, -4 }, { 2169, 10, -4 }, { -889, 10, -3 }, { 35597, 10, -4 }, { 3703, 10, -3 }, { -9519, 10, -4 }, { -2425, 10, -3 }, { 4782, 10, -3 }, { 48534, 10, -4 }, { -8258, 10, -4 }, { -22101, 10, -4 }, { -19577, 10, -4 }, { -3342, 10, -3 }, { -32158, 10, -4 }, { -1789, 10, -4 }, { 3422, 10, -4 }, { 8247, 10, -4 }, { 20839, 10, -4 }, { 23589, 10, -4 }, { -10986, 10, -4 }, { 35387, 10, -4 }, { 37856, 10, -4 }, { -20656, 10, -4 }, { -35005, 10, -4 }, { 56732, 10, -4 }, { 58034, 10, -4 }, { 1391, 10, -4 }, { -23405, 10, -4 }, { -18449, 10, -4 }, { -43159, 10, -4 } }, z { { 58, 10, -4 }, { 10607, 10, -4 }, { -13021, 10, -4 }, { 8932, 10, -4 }, { 4728, 10, -4 }, { -3323, 10, -4 }, { 4705, 10, -4 }, { 2973, 10, -4 }, { 831, 10, -4 }, { -3226, 10, -4 }, { 10841, 10, -4 }, { 4598, 10, -4 }, { -8894, 10, -4 }, { -10811, 10, -4 }, { 22089, 10, -4 }, { 658, 10, -4 }, { -16887, 10, -4 }, { 893, 10, -4 }, { -7175, 10, -4 }, { 523, 10, -4 }, { -616, 10, -4 }, { -3104, 10, -4 }, { -7142, 10, -4 }, { 2655, 10, -4 }, { -1749, 10, -4 }, { 2511, 10, -4 }, { -1892, 10, -4 }, { 237, 10, -4 }, { 21513, 10, -4 }, { -17028, 10, -4 }, { 2986, 10, -3 }, { 22146, 10, -4 }, { 25156, 10, -4 }, { -27515, 10, -4 }, { 3746, 10, -4 }, { -10382, 10, -4 }, { -1761, 10, -4 }, { 1483, 10, -4 }, { -3125, 10, -4 }, { -10289, 10, -4 }, { 4552, 10, -4 }, { -3543, 10, -4 }, { 4207, 10, -4 }, { -3698, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042065FA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1096224, 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 { 46, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10254770 206 15595535763879792066", "10411042 1 18337392643233735490", "10622 236 17772450517010130311", "10693767 8 18128553724400292628", "11014199 57 18338802195686287134", "11045515 52 18261109612945910732", "11103572 155 17979633769945390191", "11135926 11 18193278717746246508", "11315621 246 17982747277119765182", "11552529 35 17912927180442773928", "11578080 2 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18265027198819657338", "6669772 16 17979082901222431820", "6673363 416 18268441149451488886", "6677587 24 16749527660641278581", "6695519 79 17259081000211500977", "6700243 42 17554921805325392798", "70251023 43 18335980956498130513", "7970288 3 18411135805619274794" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55141, 10, -2 }, { 1141, 10, -2 }, { 661, 10, -2 }, { 119, 10, -2 }, { 264, 10, -2 }, { 618, 10, -2 }, { -18, 10, -2 }, { -2007, 10, -2 }, { 34, 10, -2 }, { -545, 10, -2 }, { 138, 10, -2 }, { 14, 10, -1 }, { 8, 10, -2 }, { -116, 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 { 1237461, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2928, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 16, 15, 18, 14, 7, 13, 17, 10, 3, 12, 19, 4, 9, 1, 11, 6, 8, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.18", "10 0.31", "11 -0.15", "12 0.08", "13 0.08", "14 -0.15", "15 0.37", "16 0.62", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "21 0.56", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.18", "29 0.15", "3 -0.36", "30 0.15", "34 0.15", "35 0.15", "36 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.62", "6 -0.62", "7 0.41", "8 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 { 36, 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 3 acceptor", "3 4 5 7 cation", "3 5 6 16 cation", "5 2 3 12 13 21 rings", "6 20 24 25 26 27 28 rings", "6 5 6 7 9 10 16 rings", "6 8 11 12 13 14 17 rings", "6 9 10 18 19 22 23 rings" } } }, count { heavy-atom 28, 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 } } }