PC-Compounds ::= { { id { id cid 67374982 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 8, 21, 6, 10, 23, 5, 9, 18, 10, 11, 13, 8, 12, 22, 9, 11, 13, 24, 25, 16, 14, 15, 26, 27, 28, 29, 17, 30, 17, 31, 19, 32, 33, 20, 34, 20, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 8, bottom 12, below 22, 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, 38, 39 }, conformers { { x { { -4034, 10, -3 }, { -28875, 10, -4 }, { 34011, 10, -4 }, { -6156, 10, -4 }, { 37217, 10, -4 }, { -27221, 10, -4 }, { 16384, 10, -4 }, { -27641, 10, -4 }, { 21275, 10, -4 }, { -18306, 10, -4 }, { 3578, 10, -4 }, { -38249, 10, -4 }, { 26594, 10, -4 }, { -21166, 10, -4 }, { 1745, 10, -4 }, { 16335, 10, -4 }, { -10893, 10, -4 }, { 41831, 10, -4 }, { 2394, 10, -3 }, { 37134, 10, -4 }, { -41198, 10, -4 }, { -17653, 10, -4 }, { -38257, 10, -4 }, { -26095, 10, -4 }, { -1976, 10, -3 }, { -37564, 10, -4 }, { -37428, 10, -4 }, { -48246, 10, -4 }, { 26827, 10, -4 }, { -31047, 10, -4 }, { 9753, 10, -4 }, { 664, 10, -3 }, { -12729, 10, -4 }, { 51583, 10, -4 }, { 20416, 10, -4 }, { 42919, 10, -4 }, { -51126, 10, -4 }, { -33701, 10, -4 }, { -39891, 10, -4 } }, y { { -13097, 10, -4 }, { 2365, 10, -4 }, { -3426, 10, -4 }, { 6487, 10, -4 }, { 7345, 10, -4 }, { -11789, 10, -4 }, { 10156, 10, -4 }, { -16304, 10, -4 }, { -1926, 10, -4 }, { 11436, 10, -4 }, { 15559, 10, -4 }, { -18417, 10, -4 }, { 15364, 10, -4 }, { 24958, 10, -4 }, { 29274, 10, -4 }, { -1234, 10, -3 }, { 33981, 10, -4 }, { -1478, 10, -3 }, { -23214, 10, -4 }, { -24581, 10, -4 }, { -17049, 10, -4 }, { -14802, 10, -4 }, { 6133, 10, -4 }, { -2715, 10, -3 }, { -11448, 10, -4 }, { -1545, 10, -3 }, { -29328, 10, -4 }, { -15605, 10, -4 }, { 24719, 10, -4 }, { 28568, 10, -4 }, { 36344, 10, -4 }, { -11594, 10, -4 }, { 44662, 10, -4 }, { -15195, 10, -4 }, { -31229, 10, -4 }, { -33497, 10, -4 }, { -14397, 10, -4 }, { -11801, 10, -4 }, { -27872, 10, -4 } }, z { { 12472, 10, -4 }, { -8351, 10, -4 }, { 463, 10, -3 }, { -2477, 10, -4 }, { 123, 10, -2 }, { -7671, 10, -4 }, { 3352, 10, -4 }, { 6907, 10, -4 }, { -965, 10, -4 }, { -5742, 10, -4 }, { -9, 10, -3 }, { -15821, 10, -4 }, { 11442, 10, -4 }, { -6726, 10, -4 }, { -812, 10, -4 }, { -9312, 10, -4 }, { -42, 10, -2 }, { 2212, 10, -4 }, { -11571, 10, -4 }, { -5664, 10, -4 }, { 26088, 10, -4 }, { -12098, 10, -4 }, { -7387, 10, -4 }, { 7451, 10, -4 }, { 12778, 10, -4 }, { -26349, 10, -4 }, { -1536, 10, -3 }, { -12324, 10, -4 }, { 16856, 10, -4 }, { -9386, 10, -4 }, { 1094, 10, -4 }, { -14078, 10, -4 }, { -4885, 10, -4 }, { 6908, 10, -4 }, { -17973, 10, -4 }, { -7752, 10, -4 }, { 29822, 10, -4 }, { 32089, 10, -4 }, { 27038, 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 "04040F8600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 598398, 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 { 40706, 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 { "10616163 171 18270953558087610388", "1100329 8 16393525062574036967", "11135609 12 18334584507863646312", "11578080 2 17058335225049882313", "11595378 159 12031203105574267101", "117890 22 18272086080528126686", "12363563 72 18260546770630220867", "12553582 1 18265904725025381367", "12596599 1 17560808757435792135", "12633257 1 17561092379801068171", "13140716 1 18269275677199384248", "13544653 18 18336823177719467597", "14223421 5 18271230643607926164", "14363568 33 18049459319963054752", "14790565 3 17690562304902680404", "15422964 175 18336550498930815377", "17357779 13 18335975432832538807", "19141452 34 18201433650024763773", "20600515 1 17531229686855910565", "20645477 70 17975114742034297525", "221490 88 18270115709121790326", "23557571 272 18261379023454594836", "23559900 14 18198323092943859736", "2748010 2 18342165631757401124", "3380486 145 18271237313861039245", "4921388 177 17896608292739244237", "7987 15 18270131118842086166", "81228 2 18335417916197843733", "8809292 202 18124872361522122548", "9709674 26 18127678349540095252" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40638, 10, -2 }, { 806, 10, -2 }, { 369, 10, -2 }, { 152, 10, -2 }, { 22, 10, -2 }, { 19, 10, -1 }, { -78, 10, -2 }, { -66, 10, -1 }, { -205, 10, -2 }, { 81, 10, -2 }, { 56, 10, -2 }, { 172, 10, -2 }, { -96, 10, -2 }, { 198, 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 { 875826, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2248, 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 { 1, 8, 92, 96, 34, 73, 100, 45, 103, 22, 47, 64, 98, 54, 18, 59, 14, 89, 72, 30, 60, 10, 65, 57, 69, 24, 97, 82, 81, 91, 12, 48, 28, 38, 75, 25, 83, 31, 2, 94, 49, 85, 62, 74, 9, 80, 67, 6, 86, 104, 52, 20, 41, 76, 88, 37, 58, 87, 29, 17, 68, 99, 15, 77, 39, 61, 55, 78, 70, 23, 19, 79, 16, 7, 27, 21, 42, 71, 33, 11, 56, 53, 102, 84, 93, 44, 4, 43, 95, 40, 46, 63, 66, 3, 51, 5, 32, 36, 13, 101, 35, 90, 26, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.56", "10 0.41", "11 0.36", "13 0.14", "14 -0.15", "15 -0.15", "16 -0.11", "17 -0.15", "18 -0.18", "19 -0.15", "2 -0.87", "20 -0.15", "21 0.28", "23 0.4", "29 0.15", "3 0.6", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.62", "5 -0.71", "6 0.37", "7 -0.05", "8 0.28", "9 -0.2" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "5 3 5 7 9 13 rings", "6 3 9 16 18 19 20 rings", "6 4 10 11 14 15 17 rings" } } }, count { heavy-atom 21, 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 2 } } }