PC-Compounds ::= { { id { id cid 54704915 }, 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 }, 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, 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, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 14, 36, 13, 19, 7, 8, 13, 19, 20, 35, 23, 25, 11, 12, 9, 26, 27, 10, 28, 29, 11, 30, 31, 16, 14, 17, 15, 15, 19, 18, 32, 18, 33, 34, 21, 37, 38, 22, 23, 24, 39, 40, 25, 41, 42 }, order { single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, 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, 42 }, conformers { { x { { -5529, 10, -4 }, { 11964, 10, -4 }, { -14629, 10, -4 }, { 26882, 10, -4 }, { -18906, 10, -4 }, { -57389, 10, -4 }, { 29089, 10, -4 }, { 38483, 10, -4 }, { 50893, 10, -4 }, { 54254, 10, -4 }, { 42202, 10, -4 }, { 18062, 10, -4 }, { 14108, 10, -4 }, { 4425, 10, -4 }, { 2434, 10, -4 }, { 44159, 10, -4 }, { 20324, 10, -4 }, { 33262, 10, -4 }, { -1121, 10, -3 }, { -32623, 10, -4 }, { -42294, 10, -4 }, { -45201, 10, -4 }, { -48599, 10, -4 }, { -54194, 10, -4 }, { -59964, 10, -4 }, { 36027, 10, -4 }, { 40282, 10, -4 }, { 59335, 10, -4 }, { 49088, 10, -4 }, { 62492, 10, -4 }, { 57576, 10, -4 }, { 54206, 10, -4 }, { 12057, 10, -4 }, { 3482, 10, -3 }, { -1493, 10, -3 }, { -14144, 10, -4 }, { -34552, 10, -4 }, { -33841, 10, -4 }, { -40513, 10, -4 }, { -46735, 10, -4 }, { -56607, 10, -4 }, { -67041, 10, -4 } }, y { { -15645, 10, -4 }, { 28695, 10, -4 }, { 20401, 10, -4 }, { 11033, 10, -4 }, { 8564, 10, -4 }, { -861, 10, -4 }, { -3032, 10, -4 }, { 19916, 10, -4 }, { 14403, 10, -4 }, { 756, 10, -4 }, { -8262, 10, -4 }, { -11695, 10, -4 }, { 16583, 10, -4 }, { -6122, 10, -4 }, { 7188, 10, -4 }, { -22126, 10, -4 }, { -25572, 10, -4 }, { -30739, 10, -4 }, { 12828, 10, -4 }, { 12699, 10, -4 }, { 3418, 10, -4 }, { -9068, 10, -4 }, { 7016, 10, -4 }, { -17454, 10, -4 }, { -12923, 10, -4 }, { 29692, 10, -4 }, { 21504, 10, -4 }, { 21249, 10, -4 }, { 13541, 10, -4 }, { -3617, 10, -4 }, { 1749, 10, -4 }, { -2627, 10, -3 }, { -32635, 10, -4 }, { -41487, 10, -4 }, { 2252, 10, -4 }, { -11171, 10, -4 }, { 12908, 10, -4 }, { 22947, 10, -4 }, { -12358, 10, -4 }, { 16618, 10, -4 }, { -2723, 10, -3 }, { -19086, 10, -4 } }, z { { 1468, 10, -4 }, { -1403, 10, -4 }, { 9566, 10, -4 }, { -312, 10, -4 }, { -10064, 10, -4 }, { 1316, 10, -3 }, { 6, 10, -4 }, { -1466, 10, -4 }, { 5346, 10, -4 }, { -441, 10, -4 }, { -51, 10, -4 }, { 391, 10, -4 }, { -546, 10, -4 }, { 707, 10, -4 }, { 293, 10, -4 }, { -105, 10, -4 }, { 483, 10, -4 }, { 19, 10, -3 }, { 564, 10, -4 }, { -11996, 10, -4 }, { -5234, 10, -4 }, { -10619, 10, -4 }, { 6569, 10, -4 }, { -413, 10, -3 }, { 7624, 10, -4 }, { 2837, 10, -4 }, { -12173, 10, -4 }, { 3983, 10, -4 }, { 16139, 10, -4 }, { 5321, 10, -4 }, { -10845, 10, -4 }, { -328, 10, -4 }, { 745, 10, -4 }, { 208, 10, -4 }, { -16966, 10, -4 }, { 1852, 10, -4 }, { -22781, 10, -4 }, { -8297, 10, -4 }, { -19852, 10, -4 }, { 11279, 10, -4 }, { -8142, 10, -4 }, { 13071, 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 "0342BB1300000001" }, { 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 { 645813, 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 { 45745, 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 { "10835480 77 18335691716226304325", "108634 29 17968104135141304114", "11135609 12 17677909001194858083", "11135609 187 18336829818003657996", "11578080 2 13263546840850549574", "11595378 159 16128384722579021371", "11963148 33 18261103136246699898", "12107183 9 17982461399753784905", "12166972 35 17894918386981742206", "12236239 1 17775288265640498209", "12422481 6 17059496214501851839", "12596602 18 17346319344850987947", "12730499 353 18409451405992865122", "12788726 201 17346326968375883521", "13009979 54 17557988334449209202", "13103583 49 17775293759731832107", "13140716 1 18124874822464874488", "13402501 40 18260268581456660987", "13544653 18 18335141981965737237", "13782708 43 17386562449923336634", "14341114 176 18412549786678428573", "146900 427 18060697320920228736", "14787075 74 18408038537255426571", "14790565 3 17760657253673606868", "14849402 71 18057041526389633128", "14863182 85 18410298012724374350", "15196674 1 18410571764938202359", "15510800 12 17242747626713047235", "15537594 2 18201998867504782743", "16110190 28 18343867710660489303", "17349148 13 18260267438546856848", "17492 89 18196933275575434790", "17844677 252 18339645534021543221", "18785283 64 18188491414175789548", "19377110 9 18202278091707367432", "200 152 18342738511759470185", "20028762 73 18272084981080724974", "20645477 70 18333731308378508464", "21197605 99 18267025135938373258", "21267235 1 18340773646364193862", "21521721 280 18270963578558055056", "21623969 137 18334861640322433011", "221490 88 18335981974067620023", "22149856 69 18337687381501668185", "22393880 68 17750787758087052087", "22950370 63 18343865511373028315", "23559900 14 18266446620875005129", "23598288 3 17702939224197484917", "314194 84 18343013402583003639", "350125 39 18411419505947122562", "3633792 109 18338226091329570629", "3737641 26 18340771433712140615", "4073 2 18186806889626498473", "4093350 32 16773800321060261796", "4325135 7 18409447003071164311", "4340502 62 18343013433133116808", "46194498 28 17676488380015070212", "484989 97 18335150799676754674", "5104073 3 18340481149747015304", "59755656 215 18408890646562844926", "7970288 3 17688022012515713010" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48194, 10, -2 }, { 139, 10, -1 }, { 291, 10, -2 }, { 9, 10, -1 }, { 1257, 10, -2 }, { 7, 10, -1 }, { -1, 10, -2 }, { 367, 10, -2 }, { 146, 10, -2 }, { -263, 10, -2 }, { 2, 10, -2 }, { 112, 10, -2 }, { -1, 10, -1 }, { 16, 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 { 1064828, 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 { 255, 10, 0 } } } } }, 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, 23, 21, 17, 16, 12, 28, 26, 29, 14, 11, 9, 25, 27, 20, 3, 5, 30, 18, 22, 7, 13, 19, 4, 6, 10, 8, 24, 2, 15 } } } } }, 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 0.14", "11 -0.14", "12 0.03", "13 0.62", "14 0.05", "15 0.03", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.62", "2 -0.57", "20 0.44", "21 -0.14", "22 -0.15", "23 0.16", "24 -0.15", "25 0.16", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.45", "39 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.15", "5 -0.73", "6 -0.62", "7 0.12", "8 0.3" } }, { 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 { 46, 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 { "9", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "6 4 7 12 13 14 15 rings", "6 4 7 8 9 10 11 rings", "6 6 21 22 23 24 25 rings", "6 7 11 12 16 17 18 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 7 } } }