PC-Compounds ::= { { id { id cid 24278699 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 11, 34, 16, 37, 5, 6, 7, 13, 35, 36, 9, 11, 18, 8, 19, 20, 10, 21, 22, 10, 13, 12, 23, 24, 14, 25, 26, 16, 27, 28, 15, 17, 29, 17, 32, 30, 31, 33 }, order { single, single, single, single, single, 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, double, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 9, bottom 11, below 18, 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 }, conformers { { x { { 32658, 10, -4 }, { 46325, 10, -4 }, { 3718, 10, -4 }, { -26622, 10, -4 }, { 15213, 10, -4 }, { -3316, 10, -4 }, { -6308, 10, -4 }, { -17664, 10, -4 }, { 25296, 10, -4 }, { -19415, 10, -4 }, { 21699, 10, -4 }, { 30883, 10, -4 }, { -28315, 10, -4 }, { -31868, 10, -4 }, { -40934, 10, -4 }, { 41344, 10, -4 }, { -42696, 10, -4 }, { 12115, 10, -4 }, { -2584, 10, -4 }, { 526, 10, -4 }, { -4507, 10, -4 }, { -658, 10, -3 }, { 20814, 10, -4 }, { 33659, 10, -4 }, { 14782, 10, -4 }, { 25211, 10, -4 }, { 356, 10, -2 }, { 22867, 10, -4 }, { -33248, 10, -4 }, { 49746, 10, -4 }, { 36971, 10, -4 }, { -49582, 10, -4 }, { -52605, 10, -4 }, { 36458, 10, -4 }, { -34571, 10, -4 }, { -17488, 10, -4 }, { 52922, 10, -4 } }, y { { -26949, 10, -4 }, { 23622, 10, -4 }, { -54, 10, -2 }, { 25409, 10, -4 }, { -102, 10, -2 }, { 5768, 10, -4 }, { -15969, 10, -4 }, { 3954, 10, -4 }, { 1161, 10, -4 }, { -8771, 10, -4 }, { -21654, 10, -4 }, { 7508, 10, -4 }, { 12635, 10, -4 }, { -1318, 10, -3 }, { 8339, 10, -4 }, { 18197, 10, -4 }, { -447, 10, -3 }, { -1407, 10, -3 }, { 5216, 10, -4 }, { 15365, 10, -4 }, { -20631, 10, -4 }, { -23577, 10, -4 }, { 8968, 10, -4 }, { -281, 10, -3 }, { -30016, 10, -4 }, { -18615, 10, -4 }, { -9, 10, -4 }, { 11975, 10, -4 }, { -23096, 10, -4 }, { 1393, 10, -3 }, { 26325, 10, -4 }, { 14858, 10, -4 }, { -7637, 10, -4 }, { -34156, 10, -4 }, { 31581, 10, -4 }, { 2848, 10, -3 }, { 3036, 10, -3 } }, z { { -5984, 10, -4 }, { 12846, 10, -4 }, { 103, 10, -3 }, { -9023, 10, -4 }, { -6471, 10, -4 }, { -5676, 10, -4 }, { 3656, 10, -4 }, { -1874, 10, -4 }, { -9133, 10, -4 }, { 3589, 10, -4 }, { 1377, 10, -4 }, { 3684, 10, -4 }, { -3415, 10, -4 }, { 7673, 10, -4 }, { 758, 10, -4 }, { 703, 10, -4 }, { 6261, 10, -4 }, { -16283, 10, -4 }, { -16607, 10, -4 }, { -209, 10, -3 }, { 13394, 10, -4 }, { -4242, 10, -4 }, { -15397, 10, -4 }, { -15033, 10, -4 }, { 2808, 10, -4 }, { 11285, 10, -4 }, { 10097, 10, -4 }, { 9679, 10, -4 }, { 11838, 10, -4 }, { -4871, 10, -4 }, { -5184, 10, -4 }, { -248, 10, -4 }, { 9404, 10, -4 }, { -675, 10, -4 }, { -10031, 10, -4 }, { -12081, 10, -4 }, { 10469, 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 "017276AB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 512434, 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 { 45751, 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 { "10608611 8 18336265643677673381", "11132069 177 18040721363834086101", "11405975 8 18265618684551156643", "11715629 250 18410856568271928894", "12173636 292 18261393291825958623", "12403259 415 18188776037542512445", "12507560 40 18336267859785878575", "12916754 54 18341620252805441715", "13140716 1 18189897509179524915", "13296908 3 18261119530241622847", "14178342 30 17968099771475545610", "14790565 3 13943851510042819798", "15196674 1 18335145254809983319", "15219456 202 18410013212773037078", "15536298 74 18336271158326257470", "16945 1 18116167716985843919", "17804303 29 18045792186422476079", "18186145 218 18269284473371449695", "19784866 170 18335425720100205252", "19786989 88 17703795799025367695", "20510252 161 18408890607665286441", "20645477 56 18261678090901803013", "20645477 70 18130792213461656038", "21065199 12 18335423456388585891", "21452121 103 18410852140556331146", "22943178 12 18334860472107211127", "23402539 116 18116706503527117447", "23557571 272 17967535653222214293", "23559900 14 18261401000817722070", "2748010 2 18260838046637976591", "495365 180 18201143352557498878", "5104073 3 18335428928725521955", "59554788 281 16805601490494006347", "633830 44 17489040253398510751", "7364860 26 18341052926396448846", "7808743 9 17905890637017888512", "90316 7 16950551190784391004", "9709674 26 18334303071336315475" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32815, 10, -2 }, { 868, 10, -2 }, { 26, 10, -1 }, { 92, 10, -2 }, { 235, 10, -2 }, { 3, 10, -2 }, { -5, 10, -2 }, { -362, 10, -2 }, { -183, 10, -2 }, { 204, 10, -2 }, { 2, 10, -2 }, { 36, 10, -2 }, { -2, 10, -1 }, { 173, 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 { 680181, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1903, 10, -1 } } } } }, 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, 39, 32, 43, 25, 44, 18, 11, 21, 24, 29, 64, 16, 57, 2, 60, 38, 15, 5, 61, 63, 8, 26, 3, 54, 4, 62, 58, 51, 53, 33, 46, 59, 55, 68, 28, 13, 34, 66, 31, 7, 9, 69, 27, 50, 36, 14, 42, 52, 23, 19, 20, 6, 12, 65, 30, 22, 48, 56, 10, 40, 37, 45, 47, 67, 41, 35, 17, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.68", "10 -0.14", "11 0.28", "13 0.1", "14 -0.15", "15 -0.15", "16 0.28", "17 -0.15", "2 -0.68", "29 0.15", "3 -0.81", "32 0.15", "33 0.15", "34 0.4", "35 0.4", "36 0.4", "37 0.4", "4 -0.9", "5 0.27", "6 0.41", "7 0.41", "8 -0.14" } }, { 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 { 56, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 cation", "1 4 cation", "1 4 donor", "5 3 6 7 8 10 rings", "6 8 10 13 14 15 17 rings" } } }, count { heavy-atom 17, 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 1 } } }