PC-Compounds ::= { { id { id cid 72068295 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 16, 26, 10, 12, 8, 10, 27, 6, 9, 7, 10, 11, 12, 9, 13, 15, 14, 28, 16, 17, 29, 19, 20, 18, 30, 21, 18, 31, 32, 22, 33, 23, 34, 25, 35, 24, 36, 24, 37, 38, 26, 39, 40 }, order { single, single, double, double, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop 6, lbottom 12, right 11, rtop 14, rbottom 28, parity any, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { -6615, 10, -4 }, { 678, 10, -3 }, { -24269, 10, -4 }, { 26988, 10, -4 }, { 1329, 10, -3 }, { 6757, 10, -4 }, { -7756, 10, -4 }, { 34041, 10, -4 }, { 27087, 10, -4 }, { 13443, 10, -4 }, { -15274, 10, -4 }, { -13111, 10, -4 }, { 47782, 10, -4 }, { -29899, 10, -4 }, { 34137, 10, -4 }, { -4687, 10, -4 }, { 54693, 10, -4 }, { 47881, 10, -4 }, { -37608, 10, -4 }, { -36066, 10, -4 }, { 5011, 10, -4 }, { -51485, 10, -4 }, { -49943, 10, -4 }, { -57652, 10, -4 }, { 10935, 10, -4 }, { 5541, 10, -4 }, { 32064, 10, -4 }, { -10591, 10, -4 }, { 53158, 10, -4 }, { 28963, 10, -4 }, { 65382, 10, -4 }, { 53272, 10, -4 }, { -32943, 10, -4 }, { -30227, 10, -4 }, { 7708, 10, -4 }, { -57489, 10, -4 }, { -54745, 10, -4 }, { -68457, 10, -4 }, { 18718, 10, -4 }, { 8148, 10, -4 } }, y { { 38638, 10, -4 }, { 6557, 10, -4 }, { 14136, 10, -4 }, { -1435, 10, -4 }, { -10238, 10, -4 }, { -4152, 10, -4 }, { -1857, 10, -4 }, { -799, 10, -3 }, { -12307, 10, -4 }, { 886, 10, -4 }, { -12915, 10, -4 }, { 12001, 10, -4 }, { -10115, 10, -4 }, { -13407, 10, -4 }, { -18861, 10, -4 }, { 233, 10, -2 }, { -16657, 10, -4 }, { -21028, 10, -4 }, { -20025, 10, -4 }, { -7259, 10, -4 }, { 23445, 10, -4 }, { -20492, 10, -4 }, { -7726, 10, -4 }, { -14342, 10, -4 }, { 3632, 10, -3 }, { 45523, 10, -4 }, { 1702, 10, -4 }, { -22748, 10, -4 }, { -6738, 10, -4 }, { -22325, 10, -4 }, { -18353, 10, -4 }, { -26126, 10, -4 }, { -24858, 10, -4 }, { -2111, 10, -4 }, { 14914, 10, -4 }, { -25642, 10, -4 }, { -295, 10, -3 }, { -14707, 10, -4 }, { 38721, 10, -4 }, { 55963, 10, -4 } }, z { { -5254, 10, -4 }, { -24088, 10, -4 }, { -7085, 10, -4 }, { -16364, 10, -4 }, { 6494, 10, -4 }, { -2919, 10, -4 }, { -1652, 10, -4 }, { -6228, 10, -4 }, { 5077, 10, -4 }, { -15544, 10, -4 }, { -415, 10, -4 }, { -2449, 10, -4 }, { -7507, 10, -4 }, { 995, 10, -4 }, { 15223, 10, -4 }, { 2111, 10, -4 }, { 2674, 10, -4 }, { 14028, 10, -4 }, { -8563, 10, -4 }, { 1189, 10, -3 }, { 11894, 10, -4 }, { -7226, 10, -4 }, { 13228, 10, -4 }, { 3669, 10, -4 }, { 13364, 10, -4 }, { 4649, 10, -4 }, { -24584, 10, -4 }, { -511, 10, -4 }, { -16325, 10, -4 }, { 24136, 10, -4 }, { 1766, 10, -4 }, { 21961, 10, -4 }, { -17112, 10, -4 }, { 19483, 10, -4 }, { 17975, 10, -4 }, { -14668, 10, -4 }, { 21718, 10, -4 }, { 4712, 10, -4 }, { 20488, 10, -4 }, { 3632, 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 "044BACC700000001" }, { 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 { 774704, 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 { 40629, 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 { "11265709 11 18409450280036349727", "11552529 35 18047744906763328810", "11578080 2 17969199244401325668", "11763715 3 18264790782803460340", "11963148 33 17119440833120530831", "12160290 23 17831329127857636261", "12236239 1 18113905939646846310", "12516196 113 18411134753378089546", "12553582 1 18411416219875745587", "12788726 201 18263093145086875730", "13009979 54 18116719521768144302", "13134695 92 18335702801377983455", "13140716 1 18340765940386061808", "133893 2 17912063243165258949", "13583140 156 17629176249239241658", "13590594 115 18410864256907454473", "14178342 30 18048314440965191090", "14347332 77 18195816172073130110", "14466204 15 18340776927771670025", "14739800 52 16843883294708461705", "14787075 74 18263933296830386404", "15042514 8 18267305318129200289", "15163728 17 9367347071763745537", "15439362 3 18122623031478637073", "15927050 60 17692816303807394046", "17492 89 18265896844309772770", "17980427 26 17837203045295908764", "1813 80 18272376381683826855", "18222031 100 18201435904487351367", "200 152 17967816032998335135", "20600515 1 17917440834092900019", "20642791 105 18116147766704673965", "20832881 197 18334294275780999987", "21133665 82 17550957322990018380", "21304303 282 17544731466159293309", "2132832 1 18113903732624149364", "2297311 6 18270690770682773286", "23366157 5 18121221149784077397", "23419403 2 18118656993946728309", "23557571 272 18058463023029845734", "23559900 14 17531809190272647031", "23845131 108 17263294929648802705", "244849 19 17972287824783292317", "314173 85 18342741797251618199", "3411729 13 17914898874863223504", "345986 75 18115295688158599690", "4058900 60 17687480365230587292", "4409770 3 18047465635057582597", "463206 1 18334576879791635019", "469060 322 18269849635275253370", "474 4 17762898062987403633", "5171179 24 18339907312716512941", "57527293 21 17632279195411542222", "5895379 119 16986629466316981281", "6086070 43 18339065048481335549", "6371380 46 18260263045934711611", "7164475 11 18264493884462273346", "7471813 234 18408606984640308524", "9841814 1 18270129031545762063" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51722, 10, -2 }, { 1047, 10, -2 }, { 441, 10, -2 }, { 153, 10, -2 }, { 323, 10, -2 }, { 743, 10, -2 }, { 26, 10, -2 }, { -1288, 10, -2 }, { -184, 10, -2 }, { -6, 10, -1 }, { -108, 10, -2 }, { -64, 10, -2 }, { -2, 10, -2 }, { -55, 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 { 11376, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2775, 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, 39, 13, 37, 2, 38, 42, 25, 5, 11, 34, 18, 7, 30, 24, 46, 35, 28, 36, 45, 43, 40, 14, 12, 23, 4, 31, 16, 22, 20, 17, 29, 3, 41, 32, 27, 15, 19, 9, 33, 26, 6, 8, 21, 44, 10 } } } } }, 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 { "40", "1 -0.08", "10 0.63", "11 -0.18", "12 0.64", "13 -0.15", "14 0.03", "15 -0.15", "16 -0.05", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.11", "27 0.37", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "5 -0.63", "6 0.44", "7 0.03", "8 0.12", "9 0.18" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "5 1 16 21 25 26 rings", "6 14 19 20 22 23 24 rings", "6 4 5 6 8 9 10 rings", "6 8 9 13 15 17 18 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }