PC-Compounds ::= { { id { id cid 71117439 }, 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 { 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 7, 4, 6, 8, 5, 7, 10, 5, 25, 26, 27, 28, 7, 9, 11, 29, 11, 30, 12, 13, 14, 15, 31, 16, 32, 18, 17, 33, 17, 34, 35, 19, 20, 21, 22, 36, 23, 37, 24, 38, 24, 39, 40 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, triple, double, single, single, single, single, single, double, single, single, single, double, single, double, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { -23619, 10, -4 }, { -6224, 10, -4 }, { -3253, 10, -3 }, { -17007, 10, -4 }, { -29358, 10, -4 }, { -8677, 10, -4 }, { -2202, 10, -3 }, { 715, 10, -3 }, { 3682, 10, -4 }, { -46376, 10, -4 }, { 13628, 10, -4 }, { -50173, 10, -4 }, { -55976, 10, -4 }, { 27747, 10, -4 }, { -63571, 10, -4 }, { -69373, 10, -4 }, { -73171, 10, -4 }, { 39667, 10, -4 }, { 5386, 10, -3 }, { 5994, 10, -3 }, { 6162, 10, -3 }, { 73782, 10, -4 }, { 7546, 10, -3 }, { 81541, 10, -4 }, { -13742, 10, -4 }, { -18971, 10, -4 }, { -37649, 10, -4 }, { -27759, 10, -4 }, { 1094, 10, -3 }, { 5314, 10, -4 }, { -43177, 10, -4 }, { -53441, 10, -4 }, { -66553, 10, -4 }, { -76844, 10, -4 }, { -83604, 10, -4 }, { 54027, 10, -4 }, { 57028, 10, -4 }, { 78517, 10, -4 }, { 81503, 10, -4 }, { 92317, 10, -4 } }, y { { -17912, 10, -4 }, { 12252, 10, -4 }, { 3497, 10, -4 }, { 21221, 10, -4 }, { 17945, 10, -4 }, { -527, 10, -4 }, { -6002, 10, -4 }, { 14735, 10, -4 }, { -642, 10, -3 }, { -478, 10, -4 }, { 3214, 10, -4 }, { -13143, 10, -4 }, { 834, 10, -3 }, { 1599, 10, -4 }, { -16991, 10, -4 }, { 4494, 10, -4 }, { -8173, 10, -4 }, { 233, 10, -4 }, { -1395, 10, -4 }, { -12377, 10, -4 }, { 8001, 10, -4 }, { -13963, 10, -4 }, { 6416, 10, -4 }, { -4567, 10, -4 }, { 31527, 10, -4 }, { 1979, 10, -3 }, { 23778, 10, -4 }, { 20854, 10, -4 }, { 24349, 10, -4 }, { -16566, 10, -4 }, { -2013, 10, -3 }, { 18157, 10, -4 }, { -26804, 10, -4 }, { 11328, 10, -4 }, { -11164, 10, -4 }, { -19787, 10, -4 }, { 16615, 10, -4 }, { -22514, 10, -4 }, { 13731, 10, -4 }, { -5801, 10, -4 } }, z { { -3925, 10, -4 }, { 4727, 10, -4 }, { -112, 10, -4 }, { 8182, 10, -4 }, { -148, 10, -4 }, { 396, 10, -4 }, { -1326, 10, -4 }, { 5437, 10, -4 }, { -1579, 10, -4 }, { -649, 10, -4 }, { 1536, 10, -4 }, { 3794, 10, -4 }, { -5613, 10, -4 }, { 821, 10, -4 }, { 3273, 10, -4 }, { -6134, 10, -4 }, { -1692, 10, -4 }, { 219, 10, -4 }, { -497, 10, -4 }, { 5585, 10, -4 }, { -7282, 10, -4 }, { 4881, 10, -4 }, { -7987, 10, -4 }, { -1905, 10, -4 }, { 6472, 10, -4 }, { 18868, 10, -4 }, { 3984, 10, -4 }, { -10605, 10, -4 }, { 8652, 10, -4 }, { -497, 10, -3 }, { 8259, 10, -4 }, { -9496, 10, -4 }, { 6848, 10, -4 }, { -10065, 10, -4 }, { -2087, 10, -4 }, { 10911, 10, -4 }, { -12075, 10, -4 }, { 9616, 10, -4 }, { -13271, 10, -4 }, { -2454, 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 "043D2A7F00000002" }, { 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 { 575821, 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 { 30548, 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 { "10050765 1 18123188991808019534", "10066227 49 18336827477583968322", "10299344 5 18333450941456062690", "10595046 47 18335141960881414216", "106641 1 11600001072927488261", "10968037 39 18408041814610755461", "11315181 36 18408889542518710705", "11524674 6 16630806629595157847", "11719270 70 18342455920503375446", "11963148 33 18343013410868120415", "12091667 2 17312823771462626473", "12166972 35 18187367649094630892", "12236239 1 18186239520130669148", "12516196 113 17489587861955708096", "13288520 33 18412825794256833913", "13533116 47 15285625570434301152", "13673619 4 17704069599164864392", "13685833 64 18131070441912192728", "13862211 1 18272086123905067287", "13885169 127 18260546701921267661", "13914758 101 17095520669440871268", "14178184 131 18128819836258912271", "14251752 14 18334292058860222839", "14251764 18 18342459240227491882", "14251764 46 17060622200307883638", "14849402 71 13398331530245864682", "15183329 4 18040714749378683120", "15419008 47 17275098414906522632", "15849732 13 17894631465401132590", "16087824 20 18340487748025505065", "17093844 174 12823297906060556655", "18006028 8 17918274255216722928", "18681886 176 18335134332091192305", "21150785 3 17749108894215648740", "21267235 1 18412266164212814809", "21315763 28 18334294245837469932", "21792934 111 18130779066524740521", "21792961 116 18334572426795661197", "22224240 67 15410892964060833670", "22956985 138 17556031191273659342", "23035841 295 18342175570121670323", "23198884 109 16732701645069515273", "232437 2 18409730682442504135", "23522609 53 18125753220439183664", "23559900 14 18340480187621924441", "246663 6 17561368383305500244", "249057 25 18114477690400006628", "249057 3 16081093709751049403", "3004659 81 18260263074928720824", "335352 9 18413103970994021685", "34797466 226 17346604093342227796", "397830 11 15625359377016736634", "4073 2 17531253924010372714", "4098825 35 17458336390855307878", "4325135 7 18408605860086773206", "44802255 64 16226031303373022339", "5283156 175 18335422357193443132", "54039377 194 18187933928301444403", "5758199 1 12396293743034060349", "58902169 19 16950568821778212782", "59682541 35 17703785942761147474", "59755656 215 18343866601894295470", "59755656 520 17458340870786467827", "6138700 20 18410572886278347827", "636775 8 18337401520894317038", "67123 10 18334576863306999972", "8209 1 18334012796155653510", "999808 66 18041008370824029419" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47808, 10, -2 }, { 2454, 10, -2 }, { 169, 10, -2 }, { 78, 10, -2 }, { 2115, 10, -2 }, { 16, 10, -2 }, { 0, 10, 0 }, { -733, 10, -2 }, { -328, 10, -2 }, { -123, 10, -2 }, { 27, 10, -2 }, { 2, 10, -1 }, { 9, 10, -2 }, { -47, 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 { 1056121, 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 { 2546, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 1 } } } } }, 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 { "36", "1 -0.57", "10 0.12", "11 0.02", "12 -0.15", "13 -0.15", "14 -0.02", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.07", "19 0.07", "2 0.05", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "29 0.15", "3 -0.48", "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 0.26", "40 0.15", "5 0.3", "6 -0.24", "7 0.71", "8 -0.3", "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 { 16, 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 { "6", "1 1 acceptor", "1 2 cation", "5 2 6 8 9 11 rings", "6 10 12 13 15 16 17 rings", "6 19 20 21 22 23 24 rings", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 24, 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 } } }