PC-Compounds ::= { { id { id cid 54690425 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 14, 14, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 12, 37, 11, 15, 7, 10, 11, 15, 19, 34, 22, 24, 8, 13, 12, 14, 11, 12, 15, 16, 25, 26, 17, 27, 18, 28, 29, 30, 31, 18, 32, 33, 20, 35, 36, 21, 22, 23, 38, 39, 24, 40, 41 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { -3164, 10, -4 }, { 14648, 10, -4 }, { -11861, 10, -4 }, { 295, 10, -2 }, { -16409, 10, -4 }, { -54757, 10, -4 }, { 31566, 10, -4 }, { 20454, 10, -4 }, { 5012, 10, -4 }, { 41126, 10, -4 }, { 16757, 10, -4 }, { 6878, 10, -4 }, { 44473, 10, -4 }, { 2252, 10, -3 }, { -8587, 10, -4 }, { 4818, 10, -3 }, { 46343, 10, -4 }, { 35365, 10, -4 }, { -30109, 10, -4 }, { -39794, 10, -4 }, { -42849, 10, -4 }, { -45962, 10, -4 }, { -51851, 10, -4 }, { -57478, 10, -4 }, { 47871, 10, -4 }, { 37912, 10, -4 }, { 53455, 10, -4 }, { 14159, 10, -4 }, { 56765, 10, -4 }, { 51831, 10, -4 }, { 41426, 10, -4 }, { 56375, 10, -4 }, { 3676, 10, -3 }, { -12547, 10, -4 }, { -32133, 10, -4 }, { -31213, 10, -4 }, { -11726, 10, -4 }, { -3827, 10, -3 }, { -43978, 10, -4 }, { -54378, 10, -4 }, { -64555, 10, -4 } }, y { { -15755, 10, -4 }, { 28318, 10, -4 }, { 20603, 10, -4 }, { 10518, 10, -4 }, { 8113, 10, -4 }, { -159, 10, -4 }, { -3594, 10, -4 }, { -12091, 10, -4 }, { 6926, 10, -4 }, { 19307, 10, -4 }, { 16189, 10, -4 }, { -6374, 10, -4 }, { -9207, 10, -4 }, { -25997, 10, -4 }, { 12688, 10, -4 }, { 20967, 10, -4 }, { -23004, 10, -4 }, { -31405, 10, -4 }, { 12292, 10, -4 }, { 3337, 10, -4 }, { -9307, 10, -4 }, { 7405, 10, -4 }, { -17382, 10, -4 }, { -12388, 10, -4 }, { 15608, 10, -4 }, { 29208, 10, -4 }, { -3212, 10, -4 }, { -32897, 10, -4 }, { 27668, 10, -4 }, { 11586, 10, -4 }, { 25423, 10, -4 }, { -27156, 10, -4 }, { -42154, 10, -4 }, { 1526, 10, -4 }, { 12133, 10, -4 }, { 22674, 10, -4 }, { -11179, 10, -4 }, { -12963, 10, -4 }, { 17152, 10, -4 }, { -27274, 10, -4 }, { -18294, 10, -4 } }, z { { 1865, 10, -4 }, { -2184, 10, -4 }, { 8698, 10, -4 }, { -1691, 10, -4 }, { -10459, 10, -4 }, { 1342, 10, -3 }, { -831, 10, -4 }, { 319, 10, -4 }, { -246, 10, -4 }, { -2858, 10, -4 }, { -1453, 10, -4 }, { 624, 10, -4 }, { -1103, 10, -4 }, { 1171, 10, -4 }, { -58, 10, -4 }, { 10444, 10, -4 }, { -249, 10, -4 }, { 89, 10, -3 }, { -12417, 10, -4 }, { -5246, 10, -4 }, { -10158, 10, -4 }, { 6477, 10, -4 }, { -3295, 10, -4 }, { 8339, 10, -4 }, { -10658, 10, -4 }, { -6292, 10, -4 }, { -2155, 10, -4 }, { 2069, 10, -4 }, { 9317, 10, -4 }, { 14687, 10, -4 }, { 17833, 10, -4 }, { -516, 10, -4 }, { 1549, 10, -4 }, { -17165, 10, -4 }, { -23185, 10, -4 }, { -9075, 10, -4 }, { 2208, 10, -4 }, { -19309, 10, -4 }, { 10826, 10, -4 }, { -6936, 10, -4 }, { 14064, 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 "0342827900000001" }, { 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 { 663513, 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 { 40622, 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 { "11045515 52 18042406824554288436", "11405975 8 18264766558929694681", "11552529 35 17986950950569828399", "11595378 159 16988566775233871609", "12107183 9 18053956052391354801", "12166972 35 17749962046804605158", "12236239 1 17917997187588354481", "12293681 25 17822309992735656834", "12403259 226 18190172387419018684", "12422481 6 17059494002477851246", "12596602 18 17489594510470039555", "12730499 353 18337396036690071632", "12788726 201 17417826023354990321", "13009979 54 17772757074473581240", "13103583 49 17918002659487609075", "13140716 1 18052815046615358088", "13544653 18 18334860511273405421", "13955234 65 18341888615515854608", "14341114 176 18411706482792802625", "146900 427 18060136582822308256", "14790565 3 17832713743947183244", "14863182 85 18335987549441637716", "15196674 1 18410291406784883447", "15238133 3 16702028526519220827", "15510800 12 17025453347055024323", "15537594 2 18200876287602261767", "17349148 13 18113339695426810480", "17492 89 18339640023415264422", "17844677 252 18411422765542645629", "18785283 64 18188490301937398436", "19377110 9 18131344224307116432", "20645477 70 18333168362714721232", "21065198 48 18273500083284643793", "21197605 99 18266743665240864186", "21267235 1 18339930303729079142", "21623969 137 18334295413250819177", "221490 88 18335419023934876647", "22149856 69 18336282222921323529", "22182313 1 18114725071567268180", "22393880 68 17750505196509976327", "22950370 63 18412548678339632367", "23557571 272 17241031163995944309", "23559900 14 18266165145871894704", "23598288 3 17774434984963003973", "2748010 2 18336836381277084366", "314194 84 18342452673222671839", "3421961 26 18410854322394410050", "350125 39 18411420601258761042", "3633792 109 18337663141360286061", "4093350 32 16845575332093600876", "4340502 62 18342452695035235304", "5104073 3 18339920424686964513", "5758199 1 18199468942915887256", "59755656 215 18409452518568853414", "7495541 125 18260830350236040510", "7970288 3 17905043656171077154", "9709674 26 18260269663719659235" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46136, 10, -2 }, { 1289, 10, -2 }, { 314, 10, -2 }, { 96, 10, -2 }, { 1196, 10, -2 }, { 66, 10, -2 }, { 3, 10, -2 }, { 381, 10, -2 }, { 196, 10, -2 }, { -397, 10, -2 }, { 16, 10, -2 }, { 93, 10, -2 }, { -19, 10, -2 }, { 38, 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 { 1000944, 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 { 2497, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 5, 34, 27, 11, 13, 15, 16, 17, 26, 25, 6, 23, 21, 29, 9, 20, 8, 19, 30, 28, 22, 4, 10, 32, 14, 7, 33, 31, 2, 3, 24, 12 } } } } }, 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 { "33", "1 -0.53", "10 0.3", "11 0.62", "12 0.05", "13 -0.15", "14 -0.15", "15 0.62", "17 -0.15", "18 -0.15", "19 0.44", "2 -0.57", "20 -0.14", "21 -0.15", "22 0.16", "23 -0.15", "24 0.16", "27 0.15", "28 0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.37", "37 0.45", "38 0.15", "39 0.15", "4 -0.48", "40 0.15", "41 0.15", "5 -0.73", "6 -0.62", "7 0.12", "8 0.03", "9 0.03" } }, { 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 { 5, 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 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "6 4 7 8 9 11 12 rings", "6 6 20 21 22 23 24 rings", "6 7 8 13 14 17 18 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 7 } } }