PC-Compounds ::= { { id { id cid 54711397 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 9, 9, 9, 10, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 6, 11, 8, 28, 15, 19, 11, 14, 8, 10, 8, 11, 14, 10, 12, 13, 20, 16, 21, 17, 22, 18, 16, 17, 23, 24, 25, 26, 27, 29, 30, 31 }, order { single, single, single, single, single, single, double, double, single, double, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 1, lbottom 8, right 10, rtop 9, rbottom 20, 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 }, conformers { { x { { 8047, 10, -4 }, { 26885, 10, -4 }, { -55087, 10, -4 }, { 24394, 10, -4 }, { 51381, 10, -4 }, { 897, 10, -3 }, { 30402, 10, -4 }, { 22657, 10, -4 }, { -15875, 10, -4 }, { -1953, 10, -4 }, { 21052, 10, -4 }, { -24198, 10, -4 }, { -20731, 10, -4 }, { 44905, 10, -4 }, { -4223, 10, -3 }, { -37375, 10, -4 }, { -33908, 10, -4 }, { 52061, 10, -4 }, { -59398, 10, -4 }, { -1064, 10, -4 }, { -20551, 10, -4 }, { -14413, 10, -4 }, { -43811, 10, -4 }, { -37034, 10, -4 }, { 53021, 10, -4 }, { 46655, 10, -4 }, { 6201, 10, -3 }, { 19177, 10, -4 }, { -69856, 10, -4 }, { -53769, 10, -4 }, { -59142, 10, -4 } }, y { { 8232, 10, -4 }, { -22047, 10, -4 }, { 4786, 10, -4 }, { 24313, 10, -4 }, { -6362, 10, -4 }, { -55, 10, -2 }, { 1485, 10, -4 }, { -9219, 10, -4 }, { -8473, 10, -4 }, { -13165, 10, -4 }, { 1268, 10, -3 }, { -13566, 10, -4 }, { 1074, 10, -4 }, { 1855, 10, -4 }, { 435, 10, -4 }, { -9113, 10, -4 }, { 5529, 10, -4 }, { 12496, 10, -4 }, { 14559, 10, -4 }, { -23923, 10, -4 }, { -21006, 10, -4 }, { 5115, 10, -4 }, { -13114, 10, -4 }, { 12946, 10, -4 }, { 21591, 10, -4 }, { 14603, 10, -4 }, { 8849, 10, -4 }, { -27904, 10, -4 }, { 16867, 10, -4 }, { 239, 10, -2 }, { 10647, 10, -4 } }, z { { -1453, 10, -4 }, { 3465, 10, -4 }, { -2802, 10, -4 }, { -3329, 10, -4 }, { 7169, 10, -4 }, { 563, 10, -4 }, { 165, 10, -4 }, { 1494, 10, -4 }, { 279, 10, -4 }, { 1358, 10, -4 }, { -1725, 10, -4 }, { -9689, 10, -4 }, { 9215, 10, -4 }, { 51, 10, -3 }, { -1786, 10, -4 }, { -10722, 10, -4 }, { 8181, 10, -4 }, { -755, 10, -3 }, { 6658, 10, -4 }, { 2652, 10, -4 }, { -16731, 10, -4 }, { 1709, 10, -3 }, { -18509, 10, -4 }, { 15452, 10, -4 }, { -1571, 10, -4 }, { -16817, 10, -4 }, { -10271, 10, -4 }, { 4148, 10, -4 }, { 4382, 10, -4 }, { 5643, 10, -4 }, { 16886, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342D46500000002" }, { 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 { 570617, 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 { 30447, 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 { "10354089 29 18408326579332019891", "11089746 13 17917982889167556968", "11471102 20 18334856134691207086", "12107183 9 17692815891516816963", "12236239 1 18272650147368288427", "12596602 18 13479140090184471093", "13760787 5 18113896079008199886", "15196674 1 18339079405554971841", "18186145 218 17968085452291606491", "19489759 90 16558753407754412299", "200 152 18201434817849738135", "20645477 70 18337107865358836246", "21033648 29 17023448829091322821", "21267235 1 18342463685545367855", "212847 35 18334015003790202436", "21421861 104 17823970152731425850", "23402539 116 17775559849639744733", "23402655 69 18342738524507144063", "23557571 272 15051740763396585689", "23559900 14 16774073003210113802", "2838139 119 18261944151842847373", "29717793 49 17775290439437093846", "300161 21 18060131025134600867", "335352 9 18408886235573240958", "34797466 226 16415202346864726840", "3545911 37 18342177773809249147", "4072396 5 18335973212993810330", "474 4 18408324393257112723", "5104073 3 18187921845798441770", "542803 24 18113336422672117861", "57724786 102 17749397021680574356", "59755656 520 17894630366222236387", "633830 44 18338233894414651030", "8272917 22 18410857620697750094", "9971528 1 18343019991548008804", "9981440 41 17332230404637638448" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36166, 10, -2 }, { 1246, 10, -2 }, { 176, 10, -2 }, { 89, 10, -2 }, { 358, 10, -2 }, { 18, 10, -2 }, { 4, 10, -2 }, { 441, 10, -2 }, { 1, 10, -1 }, { -57, 10, -2 }, { 1, 10, -1 }, { 35, 10, -2 }, { -5, 10, -2 }, { -138, 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 { 78125, 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 { 2013, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 2, 9, 3, 7, 6, 8, 5, 4, 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 { "25", "1 -0.23", "10 -0.18", "11 0.71", "12 -0.15", "13 -0.15", "14 0.49", "15 0.08", "16 -0.15", "17 -0.15", "18 0.06", "19 0.28", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "28 0.45", "3 -0.36", "4 -0.57", "5 -0.57", "6 0.08", "7 0.03", "8 0.08", "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 { 32, 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 { "6", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 6 7 8 11 rings", "6 9 12 13 15 16 17 rings" } } }, count { heavy-atom 19, 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 7 } } }