PC-Compounds ::= { { id { id cid 69996286 }, 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 { f, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 14, 15, 15, 16, 17 }, aid2 { 16, 8, 31, 12, 12, 13, 27, 6, 10, 11, 18, 7, 19, 20, 8, 12, 9, 13, 14, 21, 22, 23, 24, 25, 26, 15, 16, 28, 17, 29, 17, 30 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, 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 { { 45026, 10, -4 }, { -4686, 10, -4 }, { -19052, 10, -4 }, { 3008, 10, -4 }, { -35445, 10, -4 }, { -27431, 10, -4 }, { -1296, 10, -3 }, { -3018, 10, -4 }, { 10944, 10, -4 }, { -50107, 10, -4 }, { -29948, 10, -4 }, { -10071, 10, -4 }, { 13524, 10, -4 }, { 21835, 10, -4 }, { 26474, 10, -4 }, { 34797, 10, -4 }, { 37109, 10, -4 }, { -35055, 10, -4 }, { -28004, 10, -4 }, { -32084, 10, -4 }, { -51193, 10, -4 }, { -56117, 10, -4 }, { -54326, 10, -4 }, { -29286, 10, -4 }, { -36513, 10, -4 }, { -20077, 10, -4 }, { 5226, 10, -4 }, { 20612, 10, -4 }, { 28364, 10, -4 }, { 47183, 10, -4 }, { 1035, 10, -4 } }, y { { -16074, 10, -4 }, { -20477, 10, -4 }, { 24896, 10, -4 }, { 19709, 10, -4 }, { -4339, 10, -4 }, { -843, 10, -4 }, { 2067, 10, -4 }, { -7004, 10, -4 }, { -3049, 10, -4 }, { -6617, 10, -4 }, { -16721, 10, -4 }, { 16484, 10, -4 }, { 10418, 10, -4 }, { -11893, 10, -4 }, { 14919, 10, -4 }, { -7426, 10, -4 }, { 595, 10, -3 }, { 4098, 10, -4 }, { -9224, 10, -4 }, { 7566, 10, -4 }, { -15052, 10, -4 }, { -8742, 10, -4 }, { 2274, 10, -4 }, { -25296, 10, -4 }, { -19576, 10, -4 }, { -1487, 10, -3 }, { 294, 10, -2 }, { -22404, 10, -4 }, { 25374, 10, -4 }, { 9382, 10, -4 }, { -25502, 10, -4 } }, z { { 481, 10, -4 }, { -684, 10, -3 }, { -1691, 10, -4 }, { 1246, 10, -4 }, { 51, 10, -2 }, { -749, 10, -3 }, { -4558, 10, -4 }, { -4437, 10, -4 }, { -1685, 10, -4 }, { 1351, 10, -4 }, { 12235, 10, -4 }, { -161, 10, -3 }, { 1246, 10, -4 }, { -2002, 10, -4 }, { 4047, 10, -4 }, { 771, 10, -4 }, { 3836, 10, -4 }, { 12111, 10, -4 }, { -14576, 10, -4 }, { -12784, 10, -4 }, { -5554, 10, -4 }, { 10257, 10, -4 }, { -3455, 10, -4 }, { 5456, 10, -4 }, { 20533, 10, -4 }, { 16568, 10, -4 }, { 3352, 10, -4 }, { -4469, 10, -4 }, { 634, 10, -3 }, { 5987, 10, -4 }, { -813, 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 "042C0EFE00000001" }, { 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 { 409018, 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 { 30471, 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 { "10618630 7 18409167731280898364", "10967382 1 18340763857643005396", "11132069 177 18130782399445248103", "11471102 20 18412259570836609228", "11471102 22 18339089297128191041", "11543360 7 16153434960471911542", "12032990 46 18409168813607226252", "12236239 1 17489584602381479151", "12251169 10 18201158848968307895", "13140716 1 17908695481988679864", "13221675 6 18411696612562311054", "14115302 16 17531253889123041599", "14787075 74 17752208550253135906", "14790565 3 17472425825023175700", "15196674 1 18411980243370186565", "15309172 13 18202563990469075367", "15653759 3 18187081767127318699", "16945 1 18269545199530231308", "17804303 29 18412267198904294244", "17844478 74 18408604772737581397", "200 152 18059847377321014101", "20028762 73 17986956443786138271", "20261772 1 18201719595508807871", "20510252 161 18201435852847484824", "20645477 70 18342168964504401343", "21029758 27 18335425672860976468", "21267235 1 18412268311828558902", "221490 88 18409451375738345920", "23184049 59 18272374204225033055", "2334 1 18341326708733246012", "23402539 116 18413383238199416431", "23463225 33 18411419544021722548", "23493267 7 17895743011743555725", "23559900 14 18186800283813926498", "26918003 58 18186515531576670115", "2748010 2 18341603759888373732", "2871803 45 18260824886715581251", "465052 167 18338525230605124471", "5104073 3 18269265782301499840", "8809292 202 18187368744215832475" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32586, 10, -2 }, { 777, 10, -2 }, { 213, 10, -2 }, { 82, 10, -2 }, { 164, 10, -2 }, { 6, 10, -1 }, { -7, 10, -2 }, { -276, 10, -2 }, { -133, 10, -2 }, { -19, 10, -2 }, { -4, 10, -2 }, { 39, 10, -2 }, { -17, 10, -2 }, { 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 { 696288, 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 { 1818, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, 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 { "19", "1 -0.19", "12 0.62", "13 0.12", "14 -0.15", "15 -0.15", "16 0.19", "17 -0.15", "2 -0.53", "27 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.45", "4 -0.55", "6 0.14", "7 -0.12", "8 0.05", "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 { 2, 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 { "6", "1 2 donor", "1 3 acceptor", "1 4 donor", "3 5 10 11 hydrophobe", "6 4 7 8 9 12 13 rings", "6 9 13 14 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }