PC-Compounds ::= { { id { id cid 70521208 }, 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 }, element { f, f, f, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 18, 18, 18 }, aid2 { 17, 17, 17, 16, 18, 16, 7, 15, 16, 19, 11, 12, 9, 10, 20, 21, 13, 14, 17, 22, 23, 13, 24, 14, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 15, bottom 16, below 19, parity any, type tetrahedral } }, 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 }, conformers { { x { { -56933, 10, -4 }, { -53317, 10, -4 }, { -5116, 10, -3 }, { 52815, 10, -4 }, { 36109, 10, -4 }, { 30563, 10, -4 }, { 15942, 10, -4 }, { -25263, 10, -4 }, { -10906, 10, -4 }, { -34569, 10, -4 }, { 8367, 10, -4 }, { 10093, 10, -4 }, { -5058, 10, -4 }, { -3331, 10, -4 }, { 33322, 10, -4 }, { 39796, 10, -4 }, { -49114, 10, -4 }, { 62644, 10, -4 }, { 33094, 10, -4 }, { -28009, 10, -4 }, { -26736, 10, -4 }, { -33361, 10, -4 }, { -31779, 10, -4 }, { 12773, 10, -4 }, { 15826, 10, -4 }, { -1086, 10, -3 }, { -7778, 10, -4 }, { 32343, 10, -4 }, { 43491, 10, -4 }, { 26377, 10, -4 }, { 7253, 10, -3 }, { 61602, 10, -4 }, { 61718, 10, -4 } }, y { { 9197, 10, -4 }, { -158, 10, -3 }, { -11825, 10, -4 }, { 936, 10, -4 }, { -14916, 10, -4 }, { 8874, 10, -4 }, { 4822, 10, -4 }, { -6501, 10, -4 }, { -2562, 10, -4 }, { 4006, 10, -4 }, { 8546, 10, -4 }, { -2592, 10, -4 }, { 4855, 10, -4 }, { -6284, 10, -4 }, { 17863, 10, -4 }, { -3242, 10, -4 }, { -134, 10, -4 }, { -9463, 10, -4 }, { 14523, 10, -4 }, { -8142, 10, -4 }, { -16183, 10, -4 }, { 136, 10, -2 }, { 5706, 10, -4 }, { 14331, 10, -4 }, { -5579, 10, -4 }, { 7835, 10, -4 }, { -12043, 10, -4 }, { 12384, 10, -4 }, { 21921, 10, -4 }, { 26333, 10, -4 }, { -4796, 10, -4 }, { -15474, 10, -4 }, { -15731, 10, -4 } }, z { { 7523, 10, -4 }, { -11087, 10, -4 }, { 8088, 10, -4 }, { -435, 10, -4 }, { -554, 10, -4 }, { -483, 10, -4 }, { -141, 10, -3 }, { -3988, 10, -4 }, { -3089, 10, -4 }, { 2232, 10, -4 }, { -12515, 10, -4 }, { 8856, 10, -4 }, { -13354, 10, -4 }, { 8016, 10, -4 }, { 11602, 10, -4 }, { -41, 10, -3 }, { 1657, 10, -4 }, { -648, 10, -4 }, { -956, 10, -3 }, { -14489, 10, -4 }, { 972, 10, -4 }, { -2941, 10, -4 }, { 12702, 10, -4 }, { -2059, 10, -3 }, { 1759, 10, -3 }, { -22047, 10, -4 }, { 16089, 10, -4 }, { 21041, 10, -4 }, { 11269, 10, -4 }, { 11869, 10, -4 }, { -644, 10, -4 }, { -9731, 10, -4 }, { 8272, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434117800000001" }, { 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 { 363549, 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 { 15223, 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 { "11089746 13 18131345310991948481", "11405975 8 18130784620128002018", "12107183 9 17553213103213766947", "12236239 1 17203888570029072334", "12670546 56 18202278100186726745", "13533116 47 13470419825258156644", "13675066 3 18260828237138225245", "13760787 19 17703505614192337454", "13862211 1 17022897969106712667", "14251718 22 7853572405082996457", "15048467 5 18272370880041710768", "15527383 91 18342174471248449884", "15788980 27 17632859733028732495", "17834072 33 18130784598494845039", "17834076 25 13254795733125732662", "17844677 252 18271813449290219465", "18222031 100 16877937278311775325", "19141452 34 18335702771086898102", "19489759 90 16200153179587406635", "20645477 70 18341614781164923278", "21054139 6 12103548772139207261", "21150785 3 8646485177431846073", "21267235 1 17603592914976809254", "23035841 295 16442783518405461994", "23402539 116 17418089910683190237", "23536379 177 18131633374168786586", "23559900 14 18339921627557264944", "23622692 88 17346598582492661068", "26918003 58 17988925582694166810", "351380 180 17775286066738705017", "3545911 37 18113336410509980563", "4072396 5 15339121199990965718", "42 15 18410014338233621893", "4325135 7 8574425418187127211", "4463277 17 17022904553550027388", "465052 167 18202850950546330110", "4990 188 17822011999351648002", "5104073 3 17202759444159185834", "7495541 125 16845285111724764035", "8272917 22 17846785087716535934", "9971528 1 18261107512886329044" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33687, 10, -2 }, { 1334, 10, -2 }, { 122, 10, -2 }, { 108, 10, -2 }, { 494, 10, -2 }, { 14, 10, -2 }, { 11, 10, -2 }, { -212, 10, -2 }, { -134, 10, -2 }, { -94, 10, -2 }, { -22, 10, -2 }, { 28, 10, -2 }, { 21, 10, -2 }, { 35, 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 { 691399, 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 { 1957, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 22, 26, 3, 13, 19, 15, 29, 24, 30, 17, 14, 18, 9, 7, 21, 16, 2, 11, 27, 4, 25, 28, 8, 5, 23, 20, 10, 12, 6 } } } } }, 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 { "20", "1 -0.34", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "16 0.66", "17 1.02", "18 0.28", "2 -0.34", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.34", "4 -0.43", "5 -0.57", "6 0.2", "7 -0.14", "8 0.14", "9 -0.14" } }, { 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 { 6, 10, 0 } }, { 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 { "3", "1 15 hydrophobe", "1 5 acceptor", "6 7 9 11 12 13 14 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }