PC-Compounds ::= { { id { id cid 54712240 }, 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 }, element { cl, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 22, 9, 10, 11, 12, 33, 9, 11, 13, 10, 11, 14, 9, 10, 12, 15, 23, 24, 25, 26, 27, 28, 17, 29, 17, 18, 19, 30, 20, 31, 21, 32, 22, 34, 22, 35 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 15, ltop 12, lbottom 29, right 17, rtop 16, rbottom 30, 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 }, conformers { { x { { -72314, 10, -4 }, { 31015, 10, -4 }, { 5763, 10, -4 }, { 52311, 10, -4 }, { 6475, 10, -4 }, { 41828, 10, -4 }, { 29042, 10, -4 }, { 17688, 10, -4 }, { 30602, 10, -4 }, { 16661, 10, -4 }, { 41822, 10, -4 }, { 634, 10, -3 }, { 54995, 10, -4 }, { 28703, 10, -4 }, { -6768, 10, -4 }, { -31733, 10, -4 }, { -18476, 10, -4 }, { -33044, 10, -4 }, { -42971, 10, -4 }, { -45592, 10, -4 }, { -5552, 10, -3 }, { -5683, 10, -3 }, { 60328, 10, -4 }, { 54406, 10, -4 }, { 60648, 10, -4 }, { 35826, 10, -4 }, { 18775, 10, -4 }, { 31815, 10, -4 }, { -8655, 10, -4 }, { -18652, 10, -4 }, { -24679, 10, -4 }, { -4213, 10, -3 }, { 15367, 10, -4 }, { -46482, 10, -4 }, { -64189, 10, -4 } }, y { { 13551, 10, -4 }, { -24578, 10, -4 }, { 15438, 10, -4 }, { 16803, 10, -4 }, { -25985, 10, -4 }, { -391, 10, -3 }, { 16312, 10, -4 }, { -5032, 10, -4 }, { -12295, 10, -4 }, { 9733, 10, -4 }, { 10261, 10, -4 }, { -12187, 10, -4 }, { -10239, 10, -4 }, { 30894, 10, -4 }, { -5969, 10, -4 }, { -6127, 10, -4 }, { -12559, 10, -4 }, { 7285, 10, -4 }, { -13451, 10, -4 }, { 13371, 10, -4 }, { -7365, 10, -4 }, { 6046, 10, -4 }, { -693, 10, -3 }, { -21148, 10, -4 }, { -6941, 10, -4 }, { 34282, 10, -4 }, { 34726, 10, -4 }, { 34933, 10, -4 }, { 4202, 10, -4 }, { -23379, 10, -4 }, { 13339, 10, -4 }, { -23909, 10, -4 }, { -29441, 10, -4 }, { 2381, 10, -3 }, { -13194, 10, -4 } }, z { { -362, 10, -4 }, { 724, 10, -4 }, { -378, 10, -4 }, { -433, 10, -4 }, { 913, 10, -4 }, { -5, 10, -4 }, { -758, 10, -4 }, { 13, 10, -3 }, { 308, 10, -4 }, { -367, 10, -4 }, { -421, 10, -4 }, { 432, 10, -4 }, { 206, 10, -4 }, { -1601, 10, -4 }, { 291, 10, -4 }, { 345, 10, -4 }, { 576, 10, -4 }, { 3948, 10, -4 }, { -3481, 10, -4 }, { 3729, 10, -4 }, { -37, 10, -2 }, { -95, 10, -4 }, { 9177, 10, -4 }, { 2, 10, -2 }, { -8571, 10, -4 }, { -9192, 10, -4 }, { -4078, 10, -4 }, { 8086, 10, -4 }, { -2267, 10, -4 }, { 1673, 10, -4 }, { 7314, 10, -4 }, { -6334, 10, -4 }, { 2448, 10, -4 }, { 663, 10, -3 }, { -6703, 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 "0342D7B000000001" }, { 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 { 760303, 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 { 30447, 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 { "10411042 1 17977946774956635442", "10595046 47 18342173393232790127", "11471102 20 18409729595214151254", "11578080 2 13697027079819670252", "12107183 9 17764874593788065619", "12236239 1 18059855077902132535", "12403259 415 17894905197052663141", "12788726 201 17346325847996262769", "13167372 99 18341897329967724105", "13167823 11 18342736351544180527", "13785724 45 17907578021698549962", "14251764 18 18334852844830595992", "14341114 176 18410017628526814603", "14464042 87 17989211408604832177", "14528608 73 18413107285891206983", "15183329 4 18341616992471375505", "15196674 1 18411138056534474361", "17834072 33 18342174492433123135", "17844677 252 18410864282587314171", "18681886 176 18201994447851709018", "20157964 124 18411700963728133327", "20511986 3 18201143417309043001", "20612939 158 18409451388079863869", "20645477 70 18341896268541206694", "21267235 1 18412271626984226583", "21421861 104 17895460446172219794", "21709351 56 18412256234069189191", "221357 26 18410291367919532077", "23402539 116 18202558489006080055", "23402655 69 18342737450707499223", "23557571 272 13686303452529688659", "23559900 14 18342733010070095843", "245318 6 17245280947629861797", "29717793 49 17775006760525085782", "3004659 81 18410011018102725808", "335352 9 18410577280262052446", "34797466 226 16988569051587636749", "350125 39 18409448081050394332", "351380 180 18410855481919665297", "3545911 37 18410856547498725203", "4073 2 18041285456164854275", "4214541 1 18411699889970530495", "4340502 62 16443062798859866434", "474 4 18334576879911914691", "5104073 3 18334859437552875939", "543358 83 18411421700327381202", "59755656 215 18409169874448389359", "59755656 520 17531246163025801707", "602551 16 15647628876708353090", "633830 44 18335413612455847479", "67856867 119 18342170102939564945", "8272917 22 18412827962688168230" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42118, 10, -2 }, { 1531, 10, -2 }, { 256, 10, -2 }, { 62, 10, -2 }, { 1453, 10, -2 }, { 61, 10, -2 }, { 0, 10, 0 }, { 432, 10, -2 }, { 47, 10, -2 }, { -231, 10, -2 }, { 5, 10, -2 }, { 19, 10, -2 }, { 1, 10, -2 }, { -46, 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 { 894081, 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 { 2359, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 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 { "29", "1 -0.18", "10 0.62", "11 0.69", "12 0.08", "13 0.3", "14 0.3", "15 -0.15", "16 0.03", "17 -0.18", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.18", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.45", "34 0.15", "35 0.15", "4 -0.57", "5 -0.53", "6 -0.42", "7 -0.42", "8 0.03", "9 0.62" } }, { 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 { 24, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "6 16 18 19 20 21 22 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 22, 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 } } }