PC-Compounds ::= { { id { id cid 6035574 }, 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 18, 18, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 22, 24, 17, 19, 20, 13, 17, 19, 19, 20, 40, 8, 9, 10, 27, 11, 12, 14, 28, 29, 30, 31, 32, 15, 33, 16, 34, 15, 16, 35, 36, 37, 38, 39, 18, 20, 21, 22, 41, 23, 25, 42, 25, 26, 43, 44, 45, 46 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 27, parity any, type tetrahedral }, planar { left 18, ltop 17, lbottom 20, right 21, rtop 22, rbottom 41, parity same, 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 { { 39272, 10, -4 }, { 12101, 10, -4 }, { -11439, 10, -4 }, { 34134, 10, -4 }, { -553, 10, -4 }, { 11236, 10, -4 }, { -50195, 10, -4 }, { -37035, 10, -4 }, { -61725, 10, -4 }, { -54128, 10, -4 }, { -26152, 10, -4 }, { -36316, 10, -4 }, { -1311, 10, -3 }, { -58699, 10, -4 }, { -1407, 10, -3 }, { -24235, 10, -4 }, { 11374, 10, -4 }, { 23811, 10, -4 }, { -1117, 10, -4 }, { 23891, 10, -4 }, { 35527, 10, -4 }, { 37356, 10, -4 }, { 37293, 10, -4 }, { 40558, 10, -4 }, { 39416, 10, -4 }, { 42805, 10, -4 }, { -48884, 10, -4 }, { -70734, 10, -4 }, { -64203, 10, -4 }, { -4608, 10, -3 }, { -63039, 10, -4 }, { -56382, 10, -4 }, { -26834, 10, -4 }, { -44825, 10, -4 }, { -67542, 10, -4 }, { -55987, 10, -4 }, { -50551, 10, -4 }, { -6029, 10, -4 }, { -23896, 10, -4 }, { 10831, 10, -4 }, { 44777, 10, -4 }, { 35932, 10, -4 }, { 40029, 10, -4 }, { 43729, 10, -4 }, { 34465, 10, -4 }, { 51995, 10, -4 } }, y { { -14971, 10, -4 }, { -711, 10, -3 }, { 33665, 10, -4 }, { 34739, 10, -4 }, { 12725, 10, -4 }, { 33403, 10, -4 }, { -15899, 10, -4 }, { -8314, 10, -4 }, { -8264, 10, -4 }, { -19536, 10, -4 }, { -13927, 10, -4 }, { 3993, 10, -4 }, { 5487, 10, -4 }, { -4552, 10, -4 }, { -6958, 10, -4 }, { 10962, 10, -4 }, { 5139, 10, -4 }, { 13258, 10, -4 }, { 26915, 10, -4 }, { 27987, 10, -4 }, { 6971, 10, -4 }, { -757, 10, -3 }, { -14478, 10, -4 }, { -27661, 10, -4 }, { -27889, 10, -4 }, { -38118, 10, -4 }, { -25361, 10, -4 }, { -14527, 10, -4 }, { 871, 10, -4 }, { -25046, 10, -4 }, { -25909, 10, -4 }, { -10688, 10, -4 }, { -23522, 10, -4 }, { 833, 10, -3 }, { -48, 10, -4 }, { -13407, 10, -4 }, { 2714, 10, -4 }, { -11341, 10, -4 }, { 20163, 10, -4 }, { 43546, 10, -4 }, { 12641, 10, -4 }, { -10762, 10, -4 }, { -36614, 10, -4 }, { -47973, 10, -4 }, { -38487, 10, -4 }, { -36146, 10, -4 } }, z { { -7471, 10, -4 }, { -1576, 10, -4 }, { -713, 10, -4 }, { -298, 10, -4 }, { -994, 10, -4 }, { -1768, 10, -4 }, { -1663, 10, -4 }, { -1489, 10, -4 }, { 5166, 10, -4 }, { -16033, 10, -4 }, { 4898, 10, -4 }, { -7721, 10, -4 }, { -1166, 10, -4 }, { 19633, 10, -4 }, { 5062, 10, -4 }, { -7558, 10, -4 }, { -589, 10, -4 }, { 424, 10, -4 }, { -1344, 10, -4 }, { -585, 10, -4 }, { 2194, 10, -4 }, { 3409, 10, -4 }, { 14912, 10, -4 }, { -2786, 10, -4 }, { 1092, 10, -3 }, { -12865, 10, -4 }, { 3767, 10, -4 }, { 5003, 10, -4 }, { -377, 10, -4 }, { -21029, 10, -4 }, { -16069, 10, -4 }, { -22086, 10, -4 }, { 9935, 10, -4 }, { -12883, 10, -4 }, { 24257, 10, -4 }, { 2547, 10, -3 }, { 20355, 10, -4 }, { 10878, 10, -4 }, { -1329, 10, -3 }, { -23, 10, -2 }, { 2913, 10, -4 }, { 24969, 10, -4 }, { 17266, 10, -4 }, { -8196, 10, -4 }, { -19941, 10, -4 }, { -1847, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "005C187600000002" }, { 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 { 875846, 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 { 50749, 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 { "10411042 1 18337953372984340394", "10622 236 17771885380923630167", "11135926 11 18264765652565138012", "114674 6 18187924019131332922", "11991303 11 17462851969843514229", "12107183 9 18198917928955825433", "12236239 1 17559686224888784493", "12363563 72 18338238150701191990", "12403259 327 15841538696102412962", "12422481 6 17916874495895591831", "12553582 1 18191592956315563306", "12596602 18 16988000629750915762", "12623949 98 18190471639302712919", "13009979 54 17987807302080491416", "13140716 1 18268706117455448416", "13150687 139 17971212528703559324", "13533116 47 18341051917020638051", "1361 2 18341046410367077959", "13690498 29 18191033313349803694", "13782708 43 17749110041510676171", "13785724 45 18270695146716319287", "13911852 28 18340201899827334895", "13955234 65 18267865158516153016", "14790565 3 17471018445844661829", "14863182 85 18191024710884140052", "14866123 147 17907578030377388961", "15042514 8 18194686956155804433", "15081414 286 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name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2726, 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 "2010.05.05" }, value ivec { 2, 8, 10, 7, 1, 9, 5, 4, 3, 6 } } } } }, 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 { "31", "1 -0.28", "11 -0.15", "12 -0.15", "13 0.12", "15 -0.15", "16 -0.15", "17 0.62", "18 0.03", "19 0.69", "2 -0.57", "20 0.62", "21 -0.11", "22 0.09", "23 -0.15", "24 -0.04", "25 -0.15", "26 0.18", "3 -0.57", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "5 -0.24", "6 -0.49", "7 0.14", "8 -0.14" } }, { 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 { 44, 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 { "10", "1 1 acceptor", "1 10 hydrophobe", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 1 22 23 24 25 rings", "6 5 6 17 18 19 20 rings", "6 8 11 12 13 15 16 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }