PC-Compounds ::= { { id { id cid 67910808 }, 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, 45, 46 }, element { o, o, o, o, n, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 11, 18, 22, 19, 23, 20, 24, 7, 8, 11, 9, 10, 13, 9, 25, 26, 10, 27, 28, 29, 30, 31, 32, 12, 14, 33, 21, 15, 34, 16, 17, 19, 35, 18, 36, 20, 20, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, triple, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 11, lbottom 33, right 14, rtop 34, rbottom 15, parity opposite, type planar } }, 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, 45, 46 }, conformers { { x { { 19848, 10, -4 }, { -32039, 10, -4 }, { -51424, 10, -4 }, { -54402, 10, -4 }, { 32197, 10, -4 }, { 5549, 10, -3 }, { 4507, 10, -3 }, { 33222, 10, -4 }, { 54595, 10, -4 }, { 42944, 10, -4 }, { 20403, 10, -4 }, { 7642, 10, -4 }, { 66385, 10, -4 }, { -3172, 10, -4 }, { -16591, 10, -4 }, { -2783, 10, -3 }, { -1805, 10, -3 }, { -3075, 10, -3 }, { -40529, 10, -4 }, { -41989, 10, -4 }, { 75381, 10, -4 }, { -20048, 10, -4 }, { -57688, 10, -4 }, { -58665, 10, -4 }, { 43644, 10, -4 }, { 49295, 10, -4 }, { 36742, 10, -4 }, { 23554, 10, -4 }, { 50763, 10, -4 }, { 64443, 10, -4 }, { 44485, 10, -4 }, { 38643, 10, -4 }, { 7332, 10, -4 }, { -2458, 10, -4 }, { -26804, 10, -4 }, { -9137, 10, -4 }, { 83362, 10, -4 }, { -22963, 10, -4 }, { -14955, 10, -4 }, { -13477, 10, -4 }, { -66233, 10, -4 }, { -50722, 10, -4 }, { -61304, 10, -4 }, { -69475, 10, -4 }, { -53906, 10, -4 }, { -56692, 10, -4 } }, y { { 26836, 10, -4 }, { -26168, 10, -4 }, { 17214, 10, -4 }, { -10209, 10, -4 }, { 716, 10, -3 }, { -4689, 10, -4 }, { 14203, 10, -4 }, { -7542, 10, -4 }, { 9822, 10, -4 }, { -11892, 10, -4 }, { 1454, 10, -3 }, { 7113, 10, -4 }, { -11033, 10, -4 }, { 12968, 10, -4 }, { 6899, 10, -4 }, { 14968, 10, -4 }, { -6915, 10, -4 }, { -12662, 10, -4 }, { 9223, 10, -4 }, { -4594, 10, -4 }, { -16273, 10, -4 }, { -33685, 10, -4 }, { 22266, 10, -4 }, { -17548, 10, -4 }, { 25047, 10, -4 }, { 11823, 10, -4 }, { -10934, 10, -4 }, { -12234, 10, -4 }, { 13189, 10, -4 }, { 14439, 10, -4 }, { -2274, 10, -3 }, { -9575, 10, -4 }, { -2502, 10, -4 }, { 22853, 10, -4 }, { 25755, 10, -4 }, { -12962, 10, -4 }, { -20923, 10, -4 }, { -44206, 10, -4 }, { -31043, 10, -4 }, { -3295, 10, -3 }, { 28381, 10, -4 }, { 28537, 10, -4 }, { 14065, 10, -4 }, { -16215, 10, -4 }, { -13986, 10, -4 }, { -28209, 10, -4 } }, z { { 4613, 10, -4 }, { 233, 10, -4 }, { -574, 10, -3 }, { -3287, 10, -4 }, { 333, 10, -3 }, { -6965, 10, -4 }, { 4211, 10, -4 }, { 2617, 10, -4 }, { -689, 10, -3 }, { -8376, 10, -4 }, { 4026, 10, -4 }, { 4129, 10, -4 }, { 264, 10, -4 }, { -1171, 10, -4 }, { -1716, 10, -4 }, { -3487, 10, -4 }, { -471, 10, -4 }, { -995, 10, -4 }, { -4013, 10, -4 }, { -2768, 10, -4 }, { 6233, 10, -4 }, { 2015, 10, -4 }, { 6037, 10, -4 }, { 8171, 10, -4 }, { 3805, 10, -4 }, { 1405, 10, -3 }, { 12432, 10, -4 }, { 735, 10, -4 }, { -166, 10, -2 }, { -5533, 10, -4 }, { -803, 10, -3 }, { -18197, 10, -4 }, { 9066, 10, -4 }, { -5657, 10, -4 }, { -4464, 10, -4 }, { 608, 10, -4 }, { 11533, 10, -4 }, { 2888, 10, -4 }, { 11347, 10, -4 }, { -6718, 10, -4 }, { 3015, 10, -4 }, { 11691, 10, -4 }, { 12318, 10, -4 }, { 919, 10, -3 }, { 17375, 10, -4 }, { 674, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040C3C9800000006" }, { 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 { 925592, 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 { 35532, 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 { "10835480 77 18343293804040131464", "11315181 36 17561362876862242256", "11524674 6 17560798835823870847", "11578080 2 16662592291616653743", "11719270 70 18201716229219993982", "11796584 16 18413109446808428366", "12236239 1 17967817145747903196", "12516196 113 17917710197789454160", "12596602 18 12823294585597195598", "12643181 29 18408879608174991330", "12788726 201 17844808087988771728", "13402501 40 18341897389627975758", "13685833 64 18412266159400915250", "13914758 101 15051738530478074801", "14251752 14 18041558036327344684", "14341114 176 18340490066083348744", "14420673 8 18409168800801822459", "14617045 38 18408890667330948995", "15042514 8 18119813771270610875", "15183329 4 18334851684535434761", "15196674 1 18411698816117819812", "15230672 131 18189330169949589690", "15510800 12 17845667941459925958", "15537594 2 17749107755600896888", "17492 89 18120936371771872143", "17844677 252 18412550941429175409", "1813 80 17240477043793747821", "19489759 90 11959729365554564525", "20374829 77 18410291394053085660", "21065198 57 18269834375230537217", "21267235 1 18335143128774785171", "21279426 13 18341334383702387935", "2215653 11 18272927211329365893", "23035841 295 18334858290390412168", "23522609 53 18120686657915454412", "23559900 14 18341603867141574704", "3004659 81 18333448725780166320", "335352 9 18411697656434900453", "3383291 50 18412259562616920875", "4073 2 18188491410470970944", "4214541 1 18411418423309727173", "439807 62 18260551134285630994", "44062 13 18340205288345541230", "465052 167 18273218612402525156", "5104073 3 18272932743563741648", "559249 180 18411416194121194447", "59682541 35 18130492086871281034", "59755656 520 18410854335780770757", "9709674 26 18194117640743917130", "999808 66 17967825972027198147" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46047, 10, -2 }, { 1828, 10, -2 }, { 291, 10, -2 }, { 8, 10, -1 }, { 1602, 10, -2 }, { 11, 10, -1 }, { 0, 10, 0 }, { 435, 10, -2 }, { -62, 10, -2 }, { -243, 10, -2 }, { -38, 10, -2 }, { 17, 10, -2 }, { -1, 10, -2 }, { 27, 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 { 951658, 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 { 2632, 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 { 6, 13, 25, 15, 17, 23, 10, 16, 18, 12, 8, 7, 11, 9, 20, 14, 22, 19, 2, 3, 27, 26, 21, 24, 4, 1, 5, 28 } } } } }, 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 { "29", "1 -0.57", "10 0.37", "11 0.62", "12 -0.14", "13 0.06", "14 -0.18", "15 0.03", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.36", "20 0.08", "21 -0.18", "22 0.28", "23 0.28", "24 0.28", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.18", "4 -0.36", "5 -0.66", "6 -0.8", "7 0.3", "8 0.3", "9 0.37" } }, { 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 { 72, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "6 15 16 17 18 19 20 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }