PC-Compounds ::= { { id { id cid 71005792 }, 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 }, element { f, f, f, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 12, 12, 12, 5, 7, 6, 9, 12, 18, 19, 8, 10, 13, 14, 11, 20, 11, 21, 22, 15, 23, 16, 24, 17, 25, 17, 26, 27 }, order { single, single, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, 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 }, conformers { { x { { 39121, 10, -4 }, { 43416, 10, -4 }, { 25059, 10, -4 }, { 2848, 10, -4 }, { 14928, 10, -4 }, { 26303, 10, -4 }, { -7424, 10, -4 }, { -20206, 10, -4 }, { 17207, 10, -4 }, { -6191, 10, -4 }, { 6393, 10, -4 }, { 33522, 10, -4 }, { -30967, 10, -4 }, { -21769, 10, -4 }, { -43292, 10, -4 }, { -34092, 10, -4 }, { -44854, 10, -4 }, { 33437, 10, -4 }, { 22494, 10, -4 }, { 27065, 10, -4 }, { -14642, 10, -4 }, { 7773, 10, -4 }, { -29946, 10, -4 }, { -13506, 10, -4 }, { -51669, 10, -4 }, { -35313, 10, -4 }, { -54449, 10, -4 } }, y { { 1847, 10, -4 }, { 16769, 10, -4 }, { 1812, 10, -3 }, { -65, 10, -3 }, { -672, 10, -3 }, { 969, 10, -4 }, { -766, 10, -3 }, { -885, 10, -4 }, { -19404, 10, -4 }, { -20387, 10, -4 }, { -26302, 10, -4 }, { 9556, 10, -4 }, { -653, 10, -3 }, { 11288, 10, -4 }, { -1, 10, -4 }, { 17818, 10, -4 }, { 12173, 10, -4 }, { -584, 10, -3 }, { 7455, 10, -4 }, { -23929, 10, -4 }, { -25725, 10, -4 }, { -3626, 10, -3 }, { -15984, 10, -4 }, { 15827, 10, -4 }, { -4388, 10, -4 }, { 27294, 10, -4 }, { 17259, 10, -4 } }, z { { -9202, 10, -4 }, { 6081, 10, -4 }, { -5707, 10, -4 }, { 4878, 10, -4 }, { 4811, 10, -4 }, { 10656, 10, -4 }, { -422, 10, -4 }, { -193, 10, -4 }, { -278, 10, -4 }, { -5758, 10, -4 }, { -5645, 10, -4 }, { 398, 10, -4 }, { 6657, 10, -4 }, { -6818, 10, -4 }, { 6881, 10, -4 }, { -6595, 10, -4 }, { 254, 10, -4 }, { 15452, 10, -4 }, { 18641, 10, -4 }, { -163, 10, -4 }, { -9986, 10, -4 }, { -9748, 10, -4 }, { 11935, 10, -4 }, { -12238, 10, -4 }, { 12224, 10, -4 }, { -1176, 10, -3 }, { 428, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043B766000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 432507, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 15223, 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 { "10498660 4 18413103961639423141", "10608611 8 18191303776272823485", "10922049 32 18410580595243640006", "11031198 65 18201996595255949595", "11132069 177 18259705605712102853", "11543360 7 14261339301865834929", "11615756 256 18267869367895326097", "12173636 292 18268422623822412134", "12403259 118 18041553740975199505", "13583140 156 17168405096154178243", "14026960 21 18334018323694323261", "14123255 52 18412822520980057960", "14289901 80 17240489099935232739", "14341114 328 17022907873343715880", "14415576 193 18339642235359909775", "15219456 202 18336829676395499763", "15309172 13 18413672417856767707", "15342168 16 18341615893561225349", "15502722 9 18271247101601045999", "17134986 127 18413107273291057254", "1741750 31 18271519905265256170", "17834072 14 8790887354405054542", "1798214 55 18413105074004252336", "1813 80 16626600791313142054", "18186145 218 17917992784645482970", "18222031 100 12612755700531295050", "19862831 5 17203610367405971771", "204376 136 18342454863413347611", "20645477 56 18199187467885954824", "21524375 3 18411416258387760242", "21756936 100 17533225408615182236", "22854114 111 18411698746950203479", "23114952 82 18126291830917569599", "231179 274 18409450267309638426", "23227448 37 18196370540085242940", "23402539 116 18059848502581599796", "23403322 49 9583525325739899281", "23557571 272 18041577874876119819", "23559900 14 18049154476190807403", "25 1 18202565068495206554", "458136 41 18272663311443453483", "49207404 50 18334585633134489347", "4921388 177 15554154978484912661", "4990 188 17418381289353273854", "5104073 3 18189340078765559785", "633830 44 17703515415149658853", "7364860 26 18268712710192954118", "7808743 9 18193836179238132056", "81228 2 17550930920775445259", "81539 233 18408602530807058747", "9882013 296 17894351085862452557" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32305, 10, -2 }, { 818, 10, -2 }, { 23, 10, -1 }, { 91, 10, -2 }, { 136, 10, -2 }, { 71, 10, -2 }, { 3, 10, -2 }, { -513, 10, -2 }, { 7, 10, -1 }, { -109, 10, -2 }, { -53, 10, -2 }, { -6, 10, -2 }, { -2, 10, -2 }, { 53, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 699107, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1779, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 5, 10, 9, 6, 7, 8, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "24", "1 -0.34", "10 -0.15", "11 -0.15", "12 1.02", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.34", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.34", "4 -0.62", "5 0.17", "6 0.14", "7 0.31", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "3", "1 4 acceptor", "6 4 5 7 9 10 11 rings", "6 8 13 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 2 } } }