PC-Compounds ::= { { id { id cid 40627599 }, 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 }, element { br, f, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 20 }, aid2 { 18, 17, 9, 10, 11, 9, 11, 14, 10, 11, 15, 9, 10, 12, 13, 21, 16, 17, 22, 23, 24, 25, 26, 27, 18, 28, 19, 20, 20, 29, 30 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -46211, 10, -4 }, { -16352, 10, -4 }, { 20322, 10, -4 }, { -3262, 10, -4 }, { 43205, 10, -4 }, { 31938, 10, -4 }, { 2001, 10, -3 }, { 7817, 10, -4 }, { 20404, 10, -4 }, { 7389, 10, -4 }, { 32499, 10, -4 }, { -3788, 10, -4 }, { -17154, 10, -4 }, { 4481, 10, -3 }, { 20284, 10, -4 }, { -24093, 10, -4 }, { -22904, 10, -4 }, { -36783, 10, -4 }, { -35595, 10, -4 }, { -42535, 10, -4 }, { -402, 10, -3 }, { 51166, 10, -4 }, { 43811, 10, -4 }, { 49644, 10, -4 }, { 22805, 10, -4 }, { 10716, 10, -4 }, { 28075, 10, -4 }, { -19602, 10, -4 }, { -40067, 10, -4 }, { -52416, 10, -4 } }, y { { 12206, 10, -4 }, { -13346, 10, -4 }, { -25357, 10, -4 }, { 13982, 10, -4 }, { 14259, 10, -4 }, { -5611, 10, -4 }, { 14226, 10, -4 }, { -6132, 10, -4 }, { -13463, 10, -4 }, { 8176, 10, -4 }, { 8115, 10, -4 }, { -1279, 10, -3 }, { -7125, 10, -4 }, { -12028, 10, -4 }, { 28262, 10, -4 }, { -1187, 10, -4 }, { -7686, 10, -4 }, { 4188, 10, -4 }, { -2313, 10, -4 }, { 3624, 10, -4 }, { -23314, 10, -4 }, { -10864, 10, -4 }, { -22657, 10, -4 }, { -6949, 10, -4 }, { 3428, 10, -3 }, { 31644, 10, -4 }, { 2975, 10, -3 }, { -762, 10, -4 }, { -275, 10, -3 }, { 7762, 10, -4 } }, z { { 23214, 10, -4 }, { -22398, 10, -4 }, { 7663, 10, -4 }, { -4011, 10, -4 }, { -95, 10, -3 }, { 3219, 10, -4 }, { -2883, 10, -4 }, { 1828, 10, -4 }, { 4538, 10, -4 }, { -1966, 10, -4 }, { -293, 10, -4 }, { 2861, 10, -4 }, { 541, 10, -4 }, { 5778, 10, -4 }, { -6923, 10, -4 }, { 11083, 10, -4 }, { -12155, 10, -4 }, { 893, 10, -3 }, { -14308, 10, -4 }, { -3767, 10, -4 }, { 5601, 10, -4 }, { -306, 10, -3 }, { 81, 10, -2 }, { 14186, 10, -4 }, { 1866, 10, -4 }, { -10976, 10, -4 }, { -14468, 10, -4 }, { 20986, 10, -4 }, { -24195, 10, -4 }, { -5614, 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 "026BED8F00000001" }, { 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 { 517374, 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 { 30447, 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 { "10366900 7 16732974319763679523", "10906281 52 18337965588451319076", "11471102 20 18261104184349503710", "11582403 64 12747254401440508555", "11640471 11 18130796684807187553", "11796584 16 15913061884818566476", "12236239 1 18202280304011202091", "12553582 1 18262514780728028690", "12633257 1 18041576779596098187", "13140716 1 18189334744120687610", "13583140 156 18334862757688942249", "14739800 52 17130407173142866040", "14790565 3 18044389450789885676", "15219456 202 17676483960308741599", "15475509 8 18056225521826966244", "15653759 3 16443061712064126873", "16752209 62 16988553620276596719", "16945 1 18261385663679294778", "1813 80 18053953844462055934", "18186145 218 18335423495291250286", "18219364 16 17894907477105381255", "18785283 64 17532672301898719460", "19049666 15 17096634410353138907", "20645476 183 18130218359061023943", "20645477 70 18188197745828837438", "20739085 24 18189068533463456536", "21033648 29 17530954800696680725", "21041028 32 18262238790129084336", "23175994 123 17896038762933017623", "23184049 59 18408608058382093171", "23402539 116 16200143253944255649", "23557571 272 14908175353147530579", "23559900 14 15430589529219360946", "23598291 2 18201431471975451255", "25 1 18187076291228678102", "2748010 2 17899982926322627538", "3472631 163 16845574193220795641", "350125 39 17828211213407421082", "4409770 3 15245140100184170999", "474 4 18336545026994917264", "5104073 3 18336546109579806378", "633830 44 18269006426042703996", "77492 1 18130783456402887227", "84936 182 17984699180261829648", "9981440 41 17262416905215589088" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38269, 10, -2 }, { 89, 10, -1 }, { 212, 10, -2 }, { 153, 10, -2 }, { 81, 10, -2 }, { 65, 10, -2 }, { 2, 10, -2 }, { 179, 10, -2 }, { -27, 10, -1 }, { -19, 10, -1 }, { 12, 10, -2 }, { 22, 10, -1 }, { -6, 10, -2 }, { -203, 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 { 810953, 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 { 219, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, 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 -0.11", "10 0.62", "11 0.69", "12 -0.18", "13 0.03", "14 0.3", "15 0.3", "16 -0.15", "17 0.19", "18 0.11", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.57", "5 -0.57", "6 -0.42", "7 -0.42", "8 0.03", "9 0.62" } }, { 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 { 14, 10, -1 } }, { 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 { "6", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "6 13 16 17 18 19 20 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 20, 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 } } }