PC-Compounds ::= { { id { id cid 5158370 }, 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 { cl, 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, 21, 22, 22 }, aid2 { 23, 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, 39, 23, 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 18, rbottom 36, parity any, 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 { { -72517, 10, -4 }, { 10794, 10, -4 }, { 26943, 10, -4 }, { -18437, 10, -4 }, { 19457, 10, -4 }, { 441, 10, -3 }, { 32923, 10, -4 }, { 40336, 10, -4 }, { 40418, 10, -4 }, { 54785, 10, -4 }, { 54871, 10, -4 }, { 62231, 10, -4 }, { 8995, 10, -4 }, { 17649, 10, -4 }, { -4687, 10, -4 }, { -719, 10, -3 }, { -15237, 10, -4 }, { -29358, 10, -4 }, { -35994, 10, -4 }, { -35807, 10, -4 }, { -49389, 10, -4 }, { -49201, 10, -4 }, { -55993, 10, -4 }, { 32764, 10, -4 }, { 40529, 10, -4 }, { 35163, 10, -4 }, { 35312, 10, -4 }, { 40684, 10, -4 }, { 59976, 10, -4 }, { 54904, 10, -4 }, { 55003, 10, -4 }, { 60123, 10, -4 }, { 72326, 10, -4 }, { 63363, 10, -4 }, { 3129, 10, -4 }, { -13899, 10, -4 }, { -30962, 10, -4 }, { -30628, 10, -4 }, { -54555, 10, -4 }, { -54219, 10, -4 } }, y { { -4894, 10, -4 }, { 21479, 10, -4 }, { -2236, 10, -3 }, { -1602, 10, -3 }, { -184, 10, -4 }, { -1866, 10, -3 }, { 5002, 10, -4 }, { 728, 10, -4 }, { 569, 10, -4 }, { 5655, 10, -4 }, { 548, 10, -3 }, { 1241, 10, -4 }, { 9311, 10, -4 }, { -14246, 10, -4 }, { 3483, 10, -4 }, { -11107, 10, -4 }, { 11758, 10, -4 }, { 7648, 10, -4 }, { 5957, 10, -4 }, { 5538, 10, -4 }, { 2065, 10, -4 }, { 1646, 10, -4 }, { -89, 10, -4 }, { 1597, 10, -3 }, { -10132, 10, -4 }, { 4737, 10, -4 }, { 4491, 10, -4 }, { -10287, 10, -4 }, { 1887, 10, -4 }, { 16604, 10, -4 }, { 1642, 10, -3 }, { 159, 10, -3 }, { 5503, 10, -4 }, { -967, 10, -3 }, { -28744, 10, -4 }, { 22553, 10, -4 }, { 7607, 10, -4 }, { 6861, 10, -4 }, { 749, 10, -4 }, { 0, 10, 0 } }, z { { 127, 10, -4 }, { -283, 10, -4 }, { -328, 10, -4 }, { 17, 10, -4 }, { 9, 10, -4 }, { -115, 10, -4 }, { 51, 10, -4 }, { 12745, 10, -4 }, { -12536, 10, -4 }, { 12744, 10, -4 }, { -12502, 10, -4 }, { 177, 10, -4 }, { -107, 10, -4 }, { -139, 10, -4 }, { -53, 10, -4 }, { -39, 10, -4 }, { -31, 10, -4 }, { 7, 10, -4 }, { -12053, 10, -4 }, { 12103, 10, -4 }, { -12015, 10, -4 }, { 1214, 10, -3 }, { 8, 10, -3 }, { -12, 10, -4 }, { 14061, 10, -4 }, { 21554, 10, -4 }, { -21424, 10, -4 }, { -13789, 10, -4 }, { 21629, 10, -4 }, { 13395, 10, -4 }, { -13303, 10, -4 }, { -21299, 10, -4 }, { 182, 10, -4 }, { 256, 10, -4 }, { -173, 10, -4 }, { -56, 10, -4 }, { -21543, 10, -4 }, { 21566, 10, -4 }, { -21488, 10, -4 }, { 21641, 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 "004EB5E200000001" }, { 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 { 579451, 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 18041272262431502712", "10670039 82 18262532381773027076", "11646440 116 18201725071476040145", "11719270 70 18187640284669761810", "11796584 16 15864073169575155593", "11963148 33 18259980509126159475", "12236239 1 17561084692257644049", "12516196 113 18344145895059267969", "12596602 18 17203892959512010171", "12730499 353 17847066579862838966", "12916748 109 17989489610541857392", "13140716 1 18266740370921287920", "13533116 47 17988926614061558294", "13583140 156 16805328811642108737", "13862211 1 18410291406399897896", "14123256 10 18413671314261084695", "14849402 71 17702942689698419760", "14933364 13 15841554080453286289", "15183329 4 15052021151720183048", "15196674 1 18338517413621759733", "15537594 2 18273210898509600767", "15788980 27 14996288006772593441", "1601671 61 18408886243893909588", "17844677 252 15841558478431277784", "200 152 18343298155273830209", "21267235 1 18413112753226228148", "21344244 181 17703805699505773606", "21641784 216 18115041705431633580", "22224240 67 18411694413686723002", "22956985 138 17755290185616606650", "23035841 295 16487255469714871815", "23198884 109 16630530635202223327", "23402539 116 16773795892052343185", "23536379 177 15626227905176213516", "23559900 14 18129092488855052712", "23569914 152 16762250740714190093", "23569917 315 18409733941484912362", "23569943 247 17628937646041030846", "29717793 49 13262398847494779371", "335352 9 18410858789339700844", "34797466 226 16660374666134542695", "3545911 37 18411699889411562703", "4072396 5 18334285462492147754", "4073 2 17060051605639879526", "4325135 7 18260830406276188007", "465052 167 17748830722031839728", "5104073 3 18265896852571893921", "542803 24 14333407848212960985", "59682541 35 18335984267922982987", "59755656 215 18411138030632983759", "7495541 125 17313391161726839028" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44763, 10, -2 }, { 1588, 10, -2 }, { 149, 10, -2 }, { 116, 10, -2 }, { 518, 10, -2 }, { 5, 10, -1 }, { 1, 10, -2 }, { -9, 10, -1 }, { 9, 10, -2 }, { -51, 10, -2 }, { -2, 10, -2 }, { -27, 10, -2 }, { -18, 10, -2 }, { 4, 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 { 95561, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2466, 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, 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 -0.18", "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 -0.15", "22 -0.15", "23 0.18", "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 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }