PC-Compounds ::= { { id { id cid 68049654 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25 }, aid2 { 8, 10, 11, 6, 8, 10, 7, 8, 11, 12, 26, 27, 13, 28, 29, 10, 11, 14, 15, 17, 16, 18, 23, 30, 19, 31, 20, 32, 21, 33, 22, 34, 24, 35, 25, 36, 24, 37, 25, 38, 39, 40, 41, 42, 43 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, 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 } }, 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 }, conformers { { x { { -2507, 10, -4 }, { -2077, 10, -3 }, { 26128, 10, -4 }, { -11765, 10, -4 }, { 11948, 10, -4 }, { -25032, 10, -4 }, { 23378, 10, -4 }, { -856, 10, -4 }, { 2769, 10, -4 }, { -11056, 10, -4 }, { 14785, 10, -4 }, { -30551, 10, -4 }, { 27218, 10, -4 }, { 4502, 10, -4 }, { -38162, 10, -4 }, { 21495, 10, -4 }, { -28068, 10, -4 }, { 3651, 10, -3 }, { -43291, 10, -4 }, { 25064, 10, -4 }, { -33195, 10, -4 }, { 40081, 10, -4 }, { 17824, 10, -4 }, { -40807, 10, -4 }, { 34358, 10, -4 }, { -31891, 10, -4 }, { -24686, 10, -4 }, { 21168, 10, -4 }, { 31937, 10, -4 }, { -4045, 10, -4 }, { -40243, 10, -4 }, { 14292, 10, -4 }, { -22302, 10, -4 }, { 41165, 10, -4 }, { -4923, 10, -3 }, { 20619, 10, -4 }, { -31291, 10, -4 }, { 47337, 10, -4 }, { 23899, 10, -4 }, { 16253, 10, -4 }, { 23218, 10, -4 }, { -44809, 10, -4 }, { 37145, 10, -4 } }, y { { -6716, 10, -4 }, { 27969, 10, -4 }, { 21981, 10, -4 }, { 10446, 10, -4 }, { 7314, 10, -4 }, { 5905, 10, -4 }, { -465, 10, -4 }, { 294, 10, -3 }, { 25605, 10, -4 }, { 21674, 10, -4 }, { 1836, 10, -3 }, { -4478, 10, -4 }, { -11267, 10, -4 }, { 36272, 10, -4 }, { -605, 10, -4 }, { -23945, 10, -4 }, { -17999, 10, -4 }, { -8626, 10, -4 }, { -10254, 10, -4 }, { -3398, 10, -3 }, { -27648, 10, -4 }, { -18659, 10, -4 }, { 4129, 10, -3 }, { -23776, 10, -4 }, { -31337, 10, -4 }, { 1446, 10, -3 }, { 1934, 10, -4 }, { -4882, 10, -4 }, { 6197, 10, -4 }, { 41879, 10, -4 }, { 9876, 10, -4 }, { -26196, 10, -4 }, { -21245, 10, -4 }, { 1142, 10, -4 }, { -7241, 10, -4 }, { -43855, 10, -4 }, { -38178, 10, -4 }, { -16611, 10, -4 }, { 44891, 10, -4 }, { 50026, 10, -4 }, { 34041, 10, -4 }, { -3129, 10, -3 }, { -39153, 10, -4 } }, z { { 21716, 10, -4 }, { -3398, 10, -4 }, { -12, 10, -2 }, { 9111, 10, -4 }, { 10055, 10, -4 }, { 13213, 10, -4 }, { 14781, 10, -4 }, { 14177, 10, -4 }, { -2846, 10, -4 }, { 753, 10, -4 }, { 1891, 10, -4 }, { 3877, 10, -4 }, { 5088, 10, -4 }, { -10803, 10, -4 }, { -7151, 10, -4 }, { 6141, 10, -4 }, { 6237, 10, -4 }, { -4973, 10, -4 }, { -15822, 10, -4 }, { -2866, 10, -4 }, { -2433, 10, -4 }, { -13981, 10, -4 }, { -15179, 10, -4 }, { -13462, 10, -4 }, { -12926, 10, -4 }, { 13655, 10, -4 }, { 23435, 10, -4 }, { 24577, 10, -4 }, { 1646, 10, -3 }, { -14504, 10, -4 }, { -9101, 10, -4 }, { 13953, 10, -4 }, { 14843, 10, -4 }, { -5886, 10, -4 }, { -24401, 10, -4 }, { -2037, 10, -4 }, { -578, 10, -4 }, { -21798, 10, -4 }, { -6819, 10, -4 }, { -21632, 10, -4 }, { -21353, 10, -4 }, { -20206, 10, -4 }, { -19934, 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 "040E5AF600000001" }, { 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 { 652949, 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 { 35522, 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 { "11069576 57 18057871644746187927", "11477941 20 17831620550833089558", "11578080 2 17844791621448415808", "116883 192 18338786845568344121", "12156800 1 14528371969923776671", "12160290 23 17684080288624705904", "12553582 1 18335426720516537715", "13383661 66 16614236156194061598", "13583140 156 16414895505299418473", "14659021 117 18047464531309295898", "14863182 85 17982723379198575496", "15210252 30 18186801361734823158", "15475509 8 18195523697959032917", "15664445 248 18334844035188053176", "17357779 13 18201142274584342711", "17492 54 18117572919085151852", "17818456 19 17917160386267670401", "1813 80 18409449163629592179", "19141452 34 18057045705386595137", "20775438 99 17833222564053097749", "20775530 9 18202562860850868119", "21344244 181 17405129743619770181", "21421566 26 18122922931674487468", "21731228 192 9871451107100424320", "21864079 5 12180107766844345315", "23559900 14 18339911736252635841", "238 59 17973169709879959536", "25222932 49 15909922972363463903", "26353 1 18186522072717202684", "3493558 16 11250399577690794723", "4280585 95 18336817620417291586", "46194498 28 18116420639310160535", "463206 1 17626931321109804335", "5262128 65 18334008423784130761", "6913067 236 18340475700240572922" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48692, 10, -2 }, { 763, 10, -2 }, { 508, 10, -2 }, { 163, 10, -2 }, { 338, 10, -2 }, { 261, 10, -2 }, { -13, 10, -2 }, { -724, 10, -2 }, { 325, 10, -2 }, { -283, 10, -2 }, { 267, 10, -2 }, { 5, 10, -2 }, { -8, 10, -2 }, { -39, 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 { 1054719, 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 { 2633, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 20, 18, 21, 16, 10, 15, 2, 9, 22, 14, 12, 19, 17, 11, 7, 8, 3, 13, 5, 6, 4 } } } } }, 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 0.62", "11 0.62", "12 -0.14", "13 -0.14", "14 -0.29", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.14", "24 -0.15", "25 -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", "4 -0.42", "42 0.15", "43 0.15", "5 -0.42", "6 0.44", "7 0.44", "8 0.69", "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 { 44, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 23 hydrophobe", "1 3 acceptor", "6 12 15 17 19 21 24 rings", "6 13 16 18 20 22 25 rings", "6 4 5 8 9 10 11 rings" } } }, count { heavy-atom 25, 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 } } }