PC-Compounds ::= { { id { id cid 1104827 }, 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 }, element { br, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 24, 24, 24 }, aid2 { 23, 9, 11, 18, 24, 14, 34, 7, 9, 10, 11, 25, 9, 11, 12, 15, 16, 13, 26, 14, 17, 18, 20, 27, 21, 28, 19, 29, 22, 22, 30, 23, 32, 23, 33, 31, 35, 36, 37 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 11, right 12, rtop 13, rbottom 26, 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 }, conformers { { x { { -66191, 10, -4 }, { 304, 10, -4 }, { -1225, 10, -4 }, { 466, 10, -2 }, { 29824, 10, -4 }, { -17046, 10, -4 }, { -17189, 10, -4 }, { 4182, 10, -4 }, { -3898, 10, -4 }, { -28258, 10, -4 }, { -457, 10, -3 }, { 17576, 10, -4 }, { 26483, 10, -4 }, { 32325, 10, -4 }, { -26995, 10, -4 }, { -40955, 10, -4 }, { 29131, 10, -4 }, { 4082, 10, -3 }, { 37623, 10, -4 }, { -38279, 10, -4 }, { -5224, 10, -3 }, { 43468, 10, -4 }, { -50902, 10, -4 }, { 39411, 10, -4 }, { -25802, 10, -4 }, { 22595, 10, -4 }, { -17669, 10, -4 }, { -42513, 10, -4 }, { 2466, 10, -3 }, { 39686, 10, -4 }, { 50079, 10, -4 }, { -37081, 10, -4 }, { -62006, 10, -4 }, { 24035, 10, -4 }, { 3807, 10, -3 }, { 2968, 10, -3 }, { 45233, 10, -4 } }, y { { -26262, 10, -4 }, { -6016, 10, -4 }, { 40356, 10, -4 }, { -18815, 10, -4 }, { 2022, 10, -4 }, { 9405, 10, -4 }, { 23162, 10, -4 }, { 17432, 10, -4 }, { 5089, 10, -4 }, { 1268, 10, -4 }, { 28827, 10, -4 }, { 18101, 10, -4 }, { 7025, 10, -4 }, { -666, 10, -4 }, { -12369, 10, -4 }, { 661, 10, -3 }, { 4162, 10, -4 }, { -11219, 10, -4 }, { -6389, 10, -4 }, { -20559, 10, -4 }, { -1579, 10, -4 }, { -1408, 10, -3 }, { -15165, 10, -4 }, { -3034, 10, -3 }, { 28094, 10, -4 }, { 27654, 10, -4 }, { -17417, 10, -4 }, { 17106, 10, -4 }, { 10055, 10, -4 }, { -862, 10, -3 }, { -22281, 10, -4 }, { -31127, 10, -4 }, { 2776, 10, -4 }, { 975, 10, -3 }, { -37368, 10, -4 }, { -27492, 10, -4 }, { -35249, 10, -4 } }, z { { -1138, 10, -4 }, { -4444, 10, -4 }, { 5007, 10, -4 }, { 11768, 10, -4 }, { 18522, 10, -4 }, { 567, 10, -4 }, { 3339, 10, -4 }, { -174, 10, -4 }, { -1753, 10, -4 }, { 178, 10, -4 }, { 3073, 10, -4 }, { -149, 10, -3 }, { -4689, 10, -4 }, { 5376, 10, -4 }, { -2694, 10, -4 }, { 2655, 10, -4 }, { -18081, 10, -4 }, { 2046, 10, -4 }, { -2141, 10, -3 }, { -3086, 10, -4 }, { 2263, 10, -4 }, { -11346, 10, -4 }, { -606, 10, -4 }, { 16118, 10, -4 }, { 5276, 10, -4 }, { -107, 10, -4 }, { -4738, 10, -4 }, { 4931, 10, -4 }, { -26052, 10, -4 }, { -31838, 10, -4 }, { -14016, 10, -4 }, { -5336, 10, -4 }, { 4217, 10, -4 }, { 19464, 10, -4 }, { 7835, 10, -4 }, { 20243, 10, -4 }, { 23964, 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 "0010DBBB00000001" }, { 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 { 886209, 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 { 45671, 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 { "10622 236 17679008319022046458", "10928967 22 18337401512383646819", "11578080 2 17750496418135725668", "11796584 16 18340208470820888012", "12107183 9 18342469114980181505", "12363563 72 18341339949927301245", "12403259 327 14907902716601832247", "12422481 6 17203329970788098815", "12549972 3 16196497127552756472", "12553582 1 18412832377945696791", "12788726 201 18337967679261758792", "13533116 47 18196092373061382083", "13955234 65 17909550902467814401", "14251764 75 11383246687243382450", "14347332 77 18411133676248458199", "14528608 73 10953731236302067715", "14848178 96 8358273548264014639", "15042514 8 18268431231058530065", "15183329 4 18411704284075470015", "15342168 16 9799696995583435883", "15342816 4 18410582790156402116", "15885798 251 18413674612437531709", "16752209 62 18261393286914215201", "17492 89 18266741290477201990", "17857418 61 18407757032414742631", "1813 80 18411704313491777797", "18222031 100 18272656778961122629", "1979834 28 17346611797848925727", "20028762 73 17917151723261242431", "20403669 9 18342179977085410695", "20645477 70 18268152139893910605", "21033648 29 16558750079550526947", "21267235 1 18341625853632608967", "21756936 100 12822139072318147018", "22950370 63 18411145740136053877", "23366157 5 18048036556386078261", "23503958 8 18121208793347419770", "23522609 53 18047508675304936893", "23559900 14 18130797749674377060", "238 59 15068623747614774632", "25222932 49 18267581501801635438", "3004659 81 18333456447387806870", "314173 41 18339650052163484917", "335352 9 18341619205376799237", "3421961 26 18270681003631801449", "3680242 22 18410018728059918459", "3886686 26 17259618145569799674", "44062 13 18334572413594449941", "463206 1 18334292093273599115", "465052 167 18271816764841422447", "5104073 3 18130233765477538273", "59682541 52 15285900491016805995", "7164475 11 18114461154701686948", "7970288 3 18409444773994557515", "960060 61 17531249486602163439", "9709674 26 18124319569583172039" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46641, 10, -2 }, { 1284, 10, -2 }, { 345, 10, -2 }, { 133, 10, -2 }, { 1348, 10, -2 }, { 152, 10, -2 }, { 19, 10, -2 }, { -1274, 10, -2 }, { 28, 10, -2 }, { -2, 10, -2 }, { -113, 10, -2 }, { -241, 10, -2 }, { -6, 10, -1 }, { -128, 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 { 1006456, 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 { 2626, 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, 4, 2, 3 } } } } }, 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 { "34", "1 -0.11", "10 0.12", "11 0.62", "12 -0.18", "13 0.03", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.11", "24 0.28", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "4 -0.36", "5 -0.53", "6 -0.18", "7 -0.43", "8 0.03", "9 0.62" } }, { 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 { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 6 7 8 9 11 rings", "6 10 15 16 20 21 23 rings", "6 13 14 17 18 19 22 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 11 } } }