PC-Compounds ::= { { id { id cid 6039556 }, 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 }, element { f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 21, 13, 14, 16, 7, 13, 14, 14, 16, 35, 8, 9, 24, 10, 25, 26, 11, 27, 28, 12, 29, 30, 12, 31, 32, 33, 34, 15, 16, 17, 18, 36, 19, 20, 21, 37, 22, 38, 23, 23, 39, 40 }, order { single, double, double, double, single, single, 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, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 15, ltop 13, lbottom 16, right 17, rtop 36, rbottom 18, 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 }, conformers { { x { { -57248, 10, -4 }, { 9857, 10, -4 }, { 26498, 10, -4 }, { -18922, 10, -4 }, { 18748, 10, -4 }, { 3938, 10, -4 }, { 32138, 10, -4 }, { 39019, 10, -4 }, { 40244, 10, -4 }, { 53395, 10, -4 }, { 54623, 10, -4 }, { 61451, 10, -4 }, { 8193, 10, -4 }, { 17112, 10, -4 }, { -5409, 10, -4 }, { -7741, 10, -4 }, { -16045, 10, -4 }, { -30104, 10, -4 }, { -37069, 10, -4 }, { -36159, 10, -4 }, { -50406, 10, -4 }, { -49495, 10, -4 }, { -56618, 10, -4 }, { 31853, 10, -4 }, { 39278, 10, -4 }, { 33408, 10, -4 }, { 35499, 10, -4 }, { 40692, 10, -4 }, { 58224, 10, -4 }, { 53358, 10, -4 }, { 54665, 10, -4 }, { 60312, 10, -4 }, { 71485, 10, -4 }, { 62704, 10, -4 }, { 2777, 10, -4 }, { -14831, 10, -4 }, { -32348, 10, -4 }, { -3072, 10, -3 }, { -54334, 10, -4 }, { -67, 10, -1 } }, y { { -2207, 10, -4 }, { 21417, 10, -4 }, { -22217, 10, -4 }, { -16331, 10, -4 }, { -152, 10, -4 }, { -18746, 10, -4 }, { 5154, 10, -4 }, { 37, 10, -3 }, { 1377, 10, -4 }, { 5428, 10, -4 }, { 6418, 10, -4 }, { 1669, 10, -4 }, { 9238, 10, -4 }, { -14209, 10, -4 }, { 3284, 10, -4 }, { -11314, 10, -4 }, { 11449, 10, -4 }, { 7207, 10, -4 }, { 4478, 10, -4 }, { 6014, 10, -4 }, { 461, 10, -4 }, { 1996, 10, -4 }, { -781, 10, -4 }, { 1611, 10, -3 }, { -10537, 10, -4 }, { 3919, 10, -4 }, { 5655, 10, -4 }, { -9407, 10, -4 }, { 1305, 10, -4 }, { 16337, 10, -4 }, { 17385, 10, -4 }, { 2988, 10, -4 }, { 6022, 10, -4 }, { -9223, 10, -4 }, { -28828, 10, -4 }, { 22246, 10, -4 }, { 5409, 10, -4 }, { 815, 10, -3 }, { 1027, 10, -4 }, { -3911, 10, -4 } }, z { { 20072, 10, -4 }, { 125, 10, -4 }, { -1183, 10, -4 }, { -262, 10, -3 }, { -177, 10, -4 }, { -1829, 10, -4 }, { 716, 10, -4 }, { 13527, 10, -4 }, { -11705, 10, -4 }, { 1441, 10, -3 }, { -10787, 10, -4 }, { 2007, 10, -4 }, { -337, 10, -4 }, { -1049, 10, -4 }, { -1173, 10, -4 }, { -1939, 10, -4 }, { -1255, 10, -4 }, { -2049, 10, -4 }, { 9628, 10, -4 }, { -14467, 10, -4 }, { 8867, 10, -4 }, { -15226, 10, -4 }, { -3558, 10, -4 }, { 1146, 10, -4 }, { 14354, 10, -4 }, { 22264, 10, -4 }, { -20629, 10, -4 }, { -13438, 10, -4 }, { 23342, 10, -4 }, { 15565, 10, -4 }, { -11082, 10, -4 }, { -19504, 10, -4 }, { 2667, 10, -4 }, { 164, 10, -3 }, { -2406, 10, -4 }, { -725, 10, -4 }, { 19371, 10, -4 }, { -23631, 10, -4 }, { -24901, 10, -4 }, { -4147, 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 "005C280400000001" }, { 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 { 572533, 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 { 35522, 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 { "10 15 18040709312451701048", "10595046 47 15841547496278964144", "10670039 82 18263374611980178028", "11089746 13 17489585675637948002", "11646440 116 18201444700390307584", "11796584 16 16370719305912693113", "11963148 33 18186797014996740234", "12236239 1 18273211988914029885", "12553582 1 18412261735521654117", "12596602 18 16989124270863520339", "13140716 1 18267864076047062248", "13533116 47 17845938429767685942", "13583140 156 17167856474338140041", "13862211 1 18411131441873407956", "14849402 71 17559670831473139976", "15081414 286 18341900662519304924", "15183329 4 14908187434236412754", "15196674 1 18339359639344000469", "15788980 27 16950279607021929504", "1601671 61 18410009949024965252", "17349148 13 18412260636015080176", "17844677 252 15051733122665622465", "18785283 64 18116721900668797893", "21033648 29 18188192265524719773", "21267235 1 18336271146232503326", "21641784 216 18188505574894273484", "23198884 109 16487256577795465015", "23402539 116 15647049369877531639", "23536379 177 15482674571868760572", "23559900 14 18272377503693599876", "23569914 152 16762531120447879541", "23569943 247 17630058061311540390", "34797466 226 16516268278314898566", "3545911 37 18411136935506039550", "4072396 5 18335125485080794746", "4073 2 16916780842552132454", "4340502 62 16950002530508565858", "465052 167 17748829618335988416", "5104073 3 18265053522774039361", "542803 24 16559030488932151761", "7495541 125 17386009506631642229" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43849, 10, -2 }, { 1444, 10, -2 }, { 149, 10, -2 }, { 132, 10, -2 }, { 19, 10, -2 }, { 52, 10, -2 }, { -2, 10, -1 }, { -181, 10, -2 }, { -157, 10, -2 }, { 52, 10, -2 }, { 13, 10, -2 }, { -6, 10, -1 }, { -13, 10, -2 }, { 25, 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 { 947638, 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 { 2383, 10, -1 } } } } }, 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, 3, 4, 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 -0.19", "13 0.62", "14 0.69", "15 0.03", "16 0.62", "17 -0.18", "18 0.03", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.19", "22 -0.15", "23 -0.15", "3 -0.57", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.42", "6 -0.49", "7 0.3" } }, { 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 { 36, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 18 19 20 21 22 23 rings", "6 5 6 13 14 15 16 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 23, 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 3 } } }