PC-Compounds ::= { { id { id cid 53383226 }, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { f, f, f, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 31, 31, 32 }, aid2 { 33, 33, 33, 11, 9, 12, 13, 10, 11, 35, 13, 15, 28, 29, 11, 14, 34, 16, 17, 18, 15, 20, 19, 22, 23, 21, 36, 37, 38, 39, 40, 41, 42, 43, 44, 25, 26, 24, 45, 27, 46, 28, 47, 29, 48, 27, 49, 30, 50, 31, 51, 52, 53, 54, 32, 55, 32, 56, 33 }, order { single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 11, bottom 14, below 34, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 5703, 10, -3 }, { 62975, 10, -4 }, { 63059, 10, -4 }, { -26277, 10, -4 }, { -8499, 10, -4 }, { -22314, 10, -4 }, { -24, 10, -2 }, { 2533, 10, -4 }, { -7452, 10, -4 }, { -33446, 10, -4 }, { -19671, 10, -4 }, { -2001, 10, -3 }, { 1737, 10, -4 }, { -3927, 10, -4 }, { -15941, 10, -4 }, { -34061, 10, -4 }, { -46497, 10, -4 }, { -31398, 10, -4 }, { 15414, 10, -4 }, { -33228, 10, -4 }, { -25493, 10, -4 }, { 8059, 10, -4 }, { -12685, 10, -4 }, { -42602, 10, -4 }, { 24027, 10, -4 }, { 19995, 10, -4 }, { -38824, 10, -4 }, { 10794, 10, -4 }, { -9022, 10, -4 }, { 3722, 10, -3 }, { 3319, 10, -3 }, { 41801, 10, -4 }, { 5591, 10, -3 }, { 777, 10, -4 }, { -16102, 10, -4 }, { -42384, 10, -4 }, { -24805, 10, -4 }, { -35357, 10, -4 }, { -55074, 10, -4 }, { -47997, 10, -4 }, { -47141, 10, -4 }, { -39132, 10, -4 }, { -21673, 10, -4 }, { -3184, 10, -3 }, { -36401, 10, -4 }, { -22657, 10, -4 }, { 15123, 10, -4 }, { -22151, 10, -4 }, { -5301, 10, -3 }, { 20606, 10, -4 }, { 13397, 10, -4 }, { -46335, 10, -4 }, { 20006, 10, -4 }, { -15507, 10, -4 }, { 43763, 10, -4 }, { 36668, 10, -4 } }, y { { -99, 10, -4 }, { -2695, 10, -4 }, { 171, 10, -2 }, { -1933, 10, -3 }, { 4687, 10, -4 }, { 2482, 10, -4 }, { 22322, 10, -4 }, { -4393, 10, -3 }, { -7325, 10, -4 }, { 3264, 10, -4 }, { -8977, 10, -4 }, { 924, 10, -3 }, { 12823, 10, -4 }, { -20237, 10, -4 }, { 20251, 10, -4 }, { 17358, 10, -4 }, { 292, 10, -4 }, { -7038, 10, -4 }, { 10972, 10, -4 }, { 4807, 10, -4 }, { 27382, 10, -4 }, { -2674, 10, -3 }, { -25567, 10, -4 }, { 12022, 10, -4 }, { 2881, 10, -4 }, { 17272, 10, -4 }, { 23112, 10, -4 }, { -3845, 10, -3 }, { -37328, 10, -4 }, { 1092, 10, -4 }, { 15483, 10, -4 }, { 7393, 10, -4 }, { 5481, 10, -4 }, { -4706, 10, -4 }, { 10481, 10, -4 }, { 18348, 10, -4 }, { 19779, 10, -4 }, { 24926, 10, -4 }, { 1466, 10, -4 }, { 7298, 10, -4 }, { -9853, 10, -4 }, { -6013, 10, -4 }, { -5676, 10, -4 }, { -17375, 10, -4 }, { -396, 10, -3 }, { 36009, 10, -4 }, { -22903, 10, -4 }, { -2093, 10, -3 }, { 8879, 10, -4 }, { -209, 10, -3 }, { 23599, 10, -4 }, { 28505, 10, -4 }, { -43905, 10, -4 }, { -41902, 10, -4 }, { -5253, 10, -4 }, { 20429, 10, -4 } }, z { { -19926, 10, -4 }, { 827, 10, -4 }, { -8169, 10, -4 }, { -13447, 10, -4 }, { 5566, 10, -4 }, { -2016, 10, -3 }, { 17643, 10, -4 }, { 16872, 10, -4 }, { -3761, 10, -4 }, { -29442, 10, -4 }, { -12843, 10, -4 }, { 11468, 10, -4 }, { 9559, 10, -4 }, { 3519, 10, -4 }, { 18952, 10, -4 }, { -35442, 10, -4 }, { -21966, 10, -4 }, { -40599, 10, -4 }, { 5248, 10, -4 }, { 10916, 10, -4 }, { 26391, 10, -4 }, { 795, 10, -4 }, { 12912, 10, -4 }, { 18383, 10, -4 }, { 1266, 10, -3 }, { -6324, 10, -4 }, { 25989, 10, -4 }, { 768, 10, -3 }, { 19256, 10, -4 }, { 8503, 10, -4 }, { -10481, 10, -4 }, { -3068, 10, -4 }, { -751, 10, -3 }, { -10551, 10, -4 }, { -19331, 10, -4 }, { -42497, 10, -4 }, { -40795, 10, -4 }, { -27616, 10, -4 }, { -28705, 10, -4 }, { -13688, 10, -4 }, { -17958, 10, -4 }, { -48302, 10, -4 }, { -45478, 10, -4 }, { -37041, 10, -4 }, { 5457, 10, -4 }, { 32335, 10, -4 }, { -6485, 10, -4 }, { 15359, 10, -4 }, { 18328, 10, -4 }, { 21707, 10, -4 }, { -12213, 10, -4 }, { 31703, 10, -4 }, { 5916, 10, -4 }, { 26655, 10, -4 }, { 14417, 10, -4 }, { -19511, 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 "032E903A00000001" }, { 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 { 86423, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45778, 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 { "105312 117 17894901949820335406", "107951 10 18196682659985952258", "11135926 11 18334301951431032646", "11443803 9 17560242388893988753", "11445158 3 17825133590420657661", "11578080 2 17679309572792146165", "12035759 4 17845068732954208293", "12082328 90 14562533986558555830", "12156800 1 16178000365318719979", "12160290 23 18048022253897004562", "12788726 201 17981913009095678243", "133893 2 18047736110269432107", "13911987 19 18186800279218500037", "13947920 75 17203317880381358677", "140371 6 17483092122804523209", "14114206 34 18272643567378612553", "14468879 13 17168413862150683735", "14713325 29 17603578656155073607", "14747281 78 16518770603665839982", "15131766 46 17609241269497821276", "15163728 17 17604977144323920039", "15361156 5 17844554196347388964", "15420108 30 17485372166576289385", "15775530 1 16827807480868725387", "17980427 26 18049454642870172795", "18603816 31 17702677527919271366", "18915476 22 17969215634423293995", "21033648 144 18189619522276064772", "23536364 44 18200859790706919207", "23559900 14 17346047688834660632", "3411729 13 17767993955579294225", "4015057 19 17845365725748480408", "44802255 64 17603585262025966246", "497634 4 17972337358224515108", "5080951 261 17969219122306004232", "59755656 520 18337402585876972730", "6691757 9 18337940256665753418" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63151, 10, -2 }, { 995, 10, -2 }, { 396, 10, -2 }, { 357, 10, -2 }, { 1562, 10, -2 }, { 444, 10, -2 }, { 302, 10, -2 }, { -555, 10, -2 }, { 584, 10, -2 }, { -74, 10, -2 }, { -36, 10, -1 }, { -577, 10, -2 }, { -58, 10, -2 }, { -258, 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 { 1384896, 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 { 3442, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 12, 9, 6, 7, 11, 4, 10, 13, 5, 14, 3, 15, 2, 8 } } } } }, 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 { "43", "1 -0.34", "10 0.3", "11 0.57", "12 -0.15", "13 0.13", "14 -0.14", "15 0.23", "19 0.05", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.16", "29 0.16", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.14", "33 1.16", "35 0.37", "4 -0.57", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.05", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.73", "7 -0.57", "8 -0.62", "9 0.46" } }, { 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 { 7, 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 { "9", "1 4 acceptor", "1 6 donor", "1 8 acceptor", "3 5 7 13 cation", "4 10 16 17 18 hydrophobe", "5 5 7 12 13 15 rings", "6 12 15 20 21 24 27 rings", "6 19 25 26 30 31 32 rings", "6 8 14 22 23 28 29 rings" } } }, count { heavy-atom 33, 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 2 } } }