PC-Compounds ::= { { id { id cid 71816424 }, 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, 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 5, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 13, 14, 14, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22 }, aid2 { 11, 12, 13, 15, 9, 9, 11, 15, 24, 12, 15, 25, 20, 11, 12, 13, 23, 14, 17, 26, 17, 18, 19, 27, 21, 28, 22, 29, 21, 22, 30, 31 }, order { double, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 14, ltop 13, lbottom 26, right 17, rtop 27, rbottom 16, 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, 31 }, conformers { { x { { -2958, 10, -3 }, { -29854, 10, -4 }, { -18995, 10, -4 }, { -68812, 10, -4 }, { 65391, 10, -4 }, { 71135, 10, -4 }, { -49026, 10, -4 }, { -4916, 10, -3 }, { 62425, 10, -4 }, { -27509, 10, -4 }, { -35268, 10, -4 }, { -35415, 10, -4 }, { -16498, 10, -4 }, { -2539, 10, -4 }, { -56503, 10, -4 }, { 21999, 10, -4 }, { 7848, 10, -4 }, { 2553, 10, -3 }, { 31864, 10, -4 }, { 48786, 10, -4 }, { 38923, 10, -4 }, { 45257, 10, -4 }, { -23072, 10, -4 }, { -54271, 10, -4 }, { -54503, 10, -4 }, { -1378, 10, -4 }, { 6154, 10, -4 }, { 1822, 10, -3 }, { 2929, 10, -3 }, { 41315, 10, -4 }, { 5267, 10, -3 } }, y { { -20216, 10, -4 }, { 2207, 10, -3 }, { -889, 10, -3 }, { 1884, 10, -4 }, { 11364, 10, -4 }, { -4376, 10, -4 }, { -8874, 10, -4 }, { 119, 10, -2 }, { 2723, 10, -4 }, { 155, 10, -3 }, { -10179, 10, -4 }, { 1273, 10, -3 }, { -3116, 10, -4 }, { -636, 10, -4 }, { 1672, 10, -4 }, { -2623, 10, -4 }, { -4507, 10, -4 }, { 6925, 10, -4 }, { -10397, 10, -4 }, { 923, 10, -4 }, { 8698, 10, -4 }, { -8625, 10, -4 }, { 623, 10, -3 }, { -16594, 10, -4 }, { 1956, 10, -3 }, { 4177, 10, -4 }, { -9533, 10, -4 }, { 1334, 10, -3 }, { -17894, 10, -4 }, { 16259, 10, -4 }, { -14862, 10, -4 } }, z { { -12884, 10, -4 }, { 9197, 10, -4 }, { 16617, 10, -4 }, { -4159, 10, -4 }, { -13718, 10, -4 }, { 465, 10, -4 }, { -8627, 10, -4 }, { 222, 10, -3 }, { -5118, 10, -4 }, { -3008, 10, -4 }, { -8561, 10, -4 }, { 3401, 10, -4 }, { 6061, 10, -4 }, { 146, 10, -3 }, { -3601, 10, -4 }, { 5343, 10, -4 }, { 8999, 10, -4 }, { -4193, 10, -4 }, { 11413, 10, -4 }, { -1592, 10, -4 }, { -7662, 10, -4 }, { 7945, 10, -4 }, { -11917, 10, -4 }, { -1265, 10, -3 }, { 6227, 10, -4 }, { -8173, 10, -4 }, { 18493, 10, -4 }, { -9024, 10, -4 }, { 18856, 10, -4 }, { -15098, 10, -4 }, { 12876, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0447D4E800000001" }, { 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 { 603616, 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 { 61022, 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 { "10595046 47 18409446985817480778", "10730089 173 18342175553501106629", "11089746 13 18407761448026043496", "11315181 36 18410295830184739688", "11524674 6 15267338544200482325", "12107183 9 17617373983234256394", "12236239 1 18334293145502779465", "12390115 104 17417256412619442865", "13288520 33 17846777425816509341", "13533116 47 18188201014314755050", "13668630 136 14836404743801529436", "13685833 64 14117800223554876052", "1420 363 15123511415212360708", "14386348 63 15985384503623215887", "14528608 73 18409447020741637032", "15183329 4 18272088288046325599", "16988056 13 15169679487420016265", "17834072 33 18410290320026347152", "17844677 252 17203610401939998408", "17870717 6 17418095429563055047", "18335252 98 17749115508803200771", "19489759 90 17917993866840123864", "20281389 69 16298382470602853276", "20645477 70 16805872993005282442", "21033648 144 17749665315502139748", "21033648 29 15936676142844669157", "21033650 10 18127436478530959560", "21150785 3 18411419526794218086", "21267235 1 18201435922447493967", "21641784 216 16661217932130374492", "2297311 6 17632295679474658953", "23035841 295 17846779602515784315", "23198884 109 18335422361145525563", "23402539 116 18342175570749385324", "23402655 69 18113901585240792850", "23536379 177 18343301449044176326", "23557571 272 17274829029724640145", "23559900 14 17560226041810252817", "29717793 49 18411422800503679886", "300161 21 17530683225698253946", "3004659 81 18060696216960678648", "335352 9 17894354368146141326", "34797466 226 17203326749747392008", "3545911 37 17022903458338582882", "4073 2 16732993058742981018", "5104073 3 17168147892734172224", "542803 24 18334010588199656474", "543368 44 18114465642552088388", "59755656 215 16917072144118708238", "59755656 520 17530681026538368275" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40259, 10, -2 }, { 1748, 10, -2 }, { 14, 10, -1 }, { 115, 10, -2 }, { 819, 10, -2 }, { 16, 10, -2 }, { 0, 10, 0 }, { 269, 10, -2 }, { -441, 10, -2 }, { -53, 10, -2 }, { 4, 10, -2 }, { -25, 10, -2 }, { -18, 10, -2 }, { -187, 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 { 86435, 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 { 2189, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 8, 7, 10, 5, 9, 4, 12, 11, 3, 2, 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 { "30", "1 -0.57", "10 0.18", "11 0.57", "12 0.57", "13 0.49", "14 -0.14", "15 0.69", "16 0.03", "17 -0.18", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.13", "21 -0.15", "22 -0.15", "24 0.37", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.57", "5 -0.52", "6 -0.52", "7 -0.49", "8 -0.49", "9 0.91" } }, { 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 { 46, 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 { "12", "1 1 acceptor", "1 10 anion", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "1 8 donor", "6 16 18 19 20 21 22 rings", "6 7 8 10 11 12 15 rings" } } }, count { heavy-atom 22, 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 15 } } }