PC-Compounds ::= { { id { id cid 5938458 }, 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 { s, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 17, 18, 18, 19, 20 }, aid2 { 21, 15, 16, 8, 8, 15, 21, 29, 16, 21, 30, 18, 12, 13, 14, 11, 15, 16, 17, 22, 17, 23, 19, 24, 20, 25, 26, 19, 20, 27, 28 }, order { double, double, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single } }, stereo { planar { left 12, ltop 9, lbottom 23, right 17, rtop 26, rbottom 11, 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 }, conformers { { x { { 66872, 10, -4 }, { 43065, 10, -4 }, { 1731, 10, -3 }, { -61113, 10, -4 }, { -68766, 10, -4 }, { 53042, 10, -4 }, { 40341, 10, -4 }, { -59291, 10, -4 }, { -20356, 10, -4 }, { 29025, 10, -4 }, { 17742, 10, -4 }, { -667, 10, -3 }, { -2245, 10, -3 }, { -3087, 10, -3 }, { 4209, 10, -3 }, { 28019, 10, -4 }, { 4553, 10, -4 }, { -46099, 10, -4 }, { -35409, 10, -4 }, { -43829, 10, -4 }, { 52794, 10, -4 }, { 18164, 10, -4 }, { -5974, 10, -4 }, { -14545, 10, -4 }, { -29254, 10, -4 }, { 2535, 10, -4 }, { -36818, 10, -4 }, { -51912, 10, -4 }, { 62207, 10, -4 }, { 40181, 10, -4 } }, y { { -19113, 10, -4 }, { 24358, 10, -4 }, { -1573, 10, -3 }, { -19269, 10, -4 }, { 436, 10, -4 }, { 366, 10, -3 }, { -16112, 10, -4 }, { -7173, 10, -4 }, { 8292, 10, -4 }, { 5057, 10, -4 }, { 12264, 10, -4 }, { 13728, 10, -4 }, { -5055, 10, -4 }, { 16632, 10, -4 }, { 12157, 10, -4 }, { -9745, 10, -4 }, { 6386, 10, -4 }, { -1932, 10, -4 }, { -10202, 10, -4 }, { 11485, 10, -4 }, { -10122, 10, -4 }, { 23095, 10, -4 }, { 24534, 10, -4 }, { -11827, 10, -4 }, { 27101, 10, -4 }, { -3912, 10, -4 }, { -20683, 10, -4 }, { 18219, 10, -4 }, { 8041, 10, -4 }, { -26245, 10, -4 } }, z { { -1682, 10, -4 }, { 1705, 10, -4 }, { -1193, 10, -4 }, { 2362, 10, -4 }, { -3557, 10, -4 }, { 87, 10, -4 }, { -1323, 10, -4 }, { -432, 10, -4 }, { 727, 10, -4 }, { 317, 10, -4 }, { 914, 10, -4 }, { 1146, 10, -4 }, { 3798, 10, -4 }, { -2721, 10, -4 }, { 782, 10, -4 }, { -788, 10, -4 }, { 539, 10, -4 }, { -41, 10, -4 }, { 3411, 10, -4 }, { -3108, 10, -4 }, { -943, 10, -4 }, { 1786, 10, -4 }, { 2258, 10, -4 }, { 6866, 10, -4 }, { -5148, 10, -4 }, { -1345, 10, -4 }, { 5929, 10, -4 }, { -5843, 10, -4 }, { 371, 10, -4 }, { -208, 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 "005A9D1A00000001" }, { 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 { 692942, 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 { 50869, 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 18410003356182529565", "11315181 36 18342460313716413849", "11524674 6 16845573128206036967", "12107183 9 17692818086108052665", "12166972 35 18334017198397574364", "12236239 1 17917713495701793305", "12516196 113 18130786780554762745", "12616971 3 17561074821927185900", "13073987 5 18272933825410521529", "13167823 11 18412542102391170324", "13288520 33 18410012122616176477", "13402501 40 18410013243122898131", "13533116 47 18343021120671149440", "13685833 64 18411702075512863250", "13862211 1 18337392622555328138", "14341114 176 18410015459072581389", "15183329 4 18260825960953225537", "15196674 1 18410575080373399377", "15961568 22 17241048824907286204", "17834072 33 18341893004212755965", "17844677 252 18411706469301908368", "18222031 100 17095242523258922420", "18681886 176 18412539899943171466", "200 152 18202281390121177849", "20028762 73 18272651225743469774", "20645477 70 18341333314561447062", "21033650 10 16660923258092019005", "21150785 3 17603874407834951062", "21267235 1 18412550890216056806", "21315763 129 18409729530426067260", "21623969 137 17989209230776721126", "221357 26 18410009922933713328", "23522609 53 18123785068744864688", "23557571 272 17530961354373617700", "23559900 14 18337948017323867209", "239999 70 18412827976168831110", "2871803 45 18259984859979562602", "3004659 81 18260265235602978928", "3545911 37 18408323297750373197", "4073 2 18041285451437064994", "4214541 1 18338235964220167721", "4325135 7 18335704966199873276", "465052 167 18201441355338459302", "5104073 3 18343018861222907784", "5283173 99 18187920621733508989", "559249 180 18337952290615268741", "59682541 35 18201706355237594626", "59682541 52 13190620474430287642", "59755656 215 18186519877941577530", "7495541 125 17703504475820444608", "9709674 26 18261679280185601699" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3976, 10, -1 }, { 1749, 10, -2 }, { 208, 10, -2 }, { 63, 10, -2 }, { 438, 10, -2 }, { 9, 10, -2 }, { 0, 10, 0 }, { -756, 10, -2 }, { 104, 10, -2 }, { -139, 10, -2 }, { -2, 10, -2 }, { 5, 10, -2 }, { 0, 10, 0 }, { 61, 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 { 844235, 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 { 2232, 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 } } } } }, 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 { "30", "1 -0.38", "10 0.03", "11 -0.15", "12 -0.18", "13 -0.15", "14 -0.15", "15 0.62", "16 0.62", "17 -0.15", "18 0.13", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.5", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.37", "3 -0.57", "30 0.37", "4 -0.52", "5 -0.52", "6 -0.49", "7 -0.49", "8 0.91", "9 0.03" } }, { 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 { 34, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 6 7 10 15 16 21 rings", "6 9 13 14 18 19 20 rings" } } }, count { heavy-atom 21, 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 5 } } }