PC-Compounds ::= { { id { id cid 70452220 }, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14 }, aid2 { 15, 31, 15, 4, 6, 7, 16, 5, 14, 9, 10, 17, 18, 19, 20, 21, 22, 11, 12, 13, 11, 23, 12, 24, 25, 26, 15, 27, 28, 29, 30 }, order { single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, 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 { { -52137, 10, -4 }, { -33008, 10, -4 }, { 3241, 10, -3 }, { 25775, 10, -4 }, { 11027, 10, -4 }, { 42057, 10, -4 }, { 39581, 10, -4 }, { -1675, 10, -3 }, { 3382, 10, -4 }, { 4783, 10, -4 }, { -10505, 10, -4 }, { -9105, 10, -4 }, { -31598, 10, -4 }, { 327, 10, -2 }, { -38614, 10, -4 }, { 24685, 10, -4 }, { 50659, 10, -4 }, { 37026, 10, -4 }, { 45917, 10, -4 }, { 48019, 10, -4 }, { 43489, 10, -4 }, { 32713, 10, -4 }, { 8053, 10, -4 }, { 10571, 10, -4 }, { -16351, 10, -4 }, { -1385, 10, -3 }, { -3442, 10, -3 }, { -35418, 10, -4 }, { 43517, 10, -4 }, { 27821, 10, -4 }, { -56672, 10, -4 } }, y { { -4556, 10, -4 }, { -14988, 10, -4 }, { -9392, 10, -4 }, { 4301, 10, -4 }, { 4782, 10, -4 }, { -11416, 10, -4 }, { -11853, 10, -4 }, { 5708, 10, -4 }, { 11144, 10, -4 }, { -1115, 10, -4 }, { 11606, 10, -4 }, { -653, 10, -4 }, { 6194, 10, -4 }, { 15818, 10, -4 }, { -5581, 10, -4 }, { -17154, 10, -4 }, { -4656, 10, -4 }, { -9717, 10, -4 }, { -21669, 10, -4 }, { -5013, 10, -4 }, { -22079, 10, -4 }, { -10561, 10, -4 }, { 15742, 10, -4 }, { -6073, 10, -4 }, { 16561, 10, -4 }, { -5294, 10, -4 }, { 6437, 10, -4 }, { 15396, 10, -4 }, { 15853, 10, -4 }, { 25506, 10, -4 }, { -12181, 10, -4 } }, z { { 1073, 10, -4 }, { 7451, 10, -4 }, { 897, 10, -4 }, { 512, 10, -4 }, { -766, 10, -4 }, { -10829, 10, -4 }, { 14222, 10, -4 }, { -3184, 10, -4 }, { 9014, 10, -4 }, { -11758, 10, -4 }, { 7807, 10, -4 }, { -12966, 10, -4 }, { -4477, 10, -4 }, { 1002, 10, -4 }, { 2002, 10, -4 }, { 52, 10, -4 }, { -1027, 10, -3 }, { -2041, 10, -3 }, { -10881, 10, -4 }, { 1564, 10, -3 }, { 14646, 10, -4 }, { 22659, 10, -4 }, { 17691, 10, -4 }, { -1951, 10, -3 }, { 15513, 10, -4 }, { -21572, 10, -4 }, { -15072, 10, -4 }, { 108, 10, -4 }, { 1849, 10, -4 }, { 532, 10, -4 }, { 5259, 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 "043303FC00000001" }, { 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 { 350781, 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 { 3051, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10130415 120 17846775221833752232", "10465860 250 18341608205353409913", "11132069 177 16988836176994092237", "11543360 7 17168153355209463420", "11769659 78 18187078464207829827", "11796584 16 18334574646798439867", "12032990 46 18202286874783715940", "12251169 10 16917060075307851288", "124424 183 18272365361309402789", "12644460 14 17916865845662854552", "12670546 177 14273749489667000003", "13296908 3 18261105275055185356", "13675066 3 17704065158110144060", "13705890 14 17966967227443790576", "13760787 5 17846493751178603845", "14252887 29 17917709068255227190", "14289901 80 18187366579267660441", "14445660 50 15697701697415998694", "14911166 2 13984665845231299085", "14943859 89 10231757777772830293", "14993402 34 14345798244656594029", "15209294 21 14692575394689830371", "16945 1 16917345943804334988", "17834074 16 18334012813029918435", "18186145 218 18259982652213696844", "18522853 295 17203613679232062500", "19026448 4 18187356636513205437", "19026448 5 17967819305736852724", "193927 3 18271257036124035198", "19422 9 18343308054234704168", "19784866 240 17968935259111426186", "200 152 17022903411336561618", "20281475 54 17560795567332275773", "20559304 39 17917992772314761224", "20645477 70 18412823590358369086", "21501925 9 18201714029499964136", "22485316 2 18335699489979258075", "22854114 59 15626222420571502931", "231179 274 8286196158885180706", "23402539 116 18411410697349331837", "23402655 69 13334725852431534495", "23557571 272 16660629770349990924", "23559900 14 18260827128773113656", "26918003 58 18411414003466275563", "3286 77 17822281350157668240", "4072396 5 17632294541234283925", "465052 167 18130795593917272999", "474 4 13614227222375358066", "4990 188 15357697478769648243", "5104073 3 18413671305381325393", "5374978 207 18131630092893036864", "76465 3 17386274394919169402" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 29695, 10, -2 }, { 887, 10, -2 }, { 143, 10, -2 }, { 119, 10, -2 }, { 368, 10, -2 }, { 13, 10, -2 }, { -1, 10, -2 }, { -358, 10, -2 }, { -126, 10, -2 }, { -71, 10, -2 }, { -23, 10, -2 }, { -56, 10, -2 }, { -25, 10, -2 }, { 2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 607895, 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 { 1722, 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, 4, 28, 20, 26, 30, 5, 27, 12, 29, 22, 15, 8, 14, 19, 6, 10, 24, 9, 31, 18, 2, 11, 16, 21, 7, 13, 32, 25, 17, 3, 23 } } } } }, 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 -0.65", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.2", "14 -0.3", "15 0.66", "2 -0.57", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "29 0.15", "3 0.14", "30 0.15", "31 0.5", "4 -0.17", "5 0.03", "8 -0.14", "9 -0.15" } }, { 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 { 4, 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 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "3 1 2 15 anion", "3 3 6 7 hydrophobe", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 15, 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 1 } } }