PC-Compounds ::= { { id { id cid 2507861 }, 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 }, element { cl, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 17 }, aid2 { 11, 8, 14, 9, 14, 7, 9, 18, 11, 13, 10, 11, 9, 19, 20, 12, 21, 13, 22, 23, 15, 16, 24, 17, 25, 26, 27, 28 }, order { single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 14, lbottom 24, right 16, rtop 25, rbottom 17, parity opposite, 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 }, conformers { { x { { -35313, 10, -4 }, { 23124, 10, -4 }, { 454, 10, -4 }, { 36448, 10, -4 }, { -12595, 10, -4 }, { -49509, 10, -4 }, { -2585, 10, -3 }, { 11361, 10, -4 }, { -816, 10, -4 }, { -27894, 10, -4 }, { -36714, 10, -4 }, { -40917, 10, -4 }, { -51283, 10, -4 }, { 34927, 10, -4 }, { 45816, 10, -4 }, { 58592, 10, -4 }, { 70171, 10, -4 }, { -11802, 10, -4 }, { 11195, 10, -4 }, { 11171, 10, -4 }, { -20114, 10, -4 }, { -42907, 10, -4 }, { -61623, 10, -4 }, { 43201, 10, -4 }, { 61062, 10, -4 }, { 76356, 10, -4 }, { 66995, 10, -4 }, { 76346, 10, -4 } }, y { { 25816, 10, -4 }, { -135, 10, -3 }, { -14385, 10, -4 }, { 17526, 10, -4 }, { 5182, 10, -4 }, { 4295, 10, -4 }, { 227, 10, -4 }, { 6808, 10, -4 }, { -2179, 10, -4 }, { -13428, 10, -4 }, { 8659, 10, -4 }, { -18302, 10, -4 }, { -9107, 10, -4 }, { 5413, 10, -4 }, { -4592, 10, -4 }, { -574, 10, -4 }, { -10008, 10, -4 }, { 15329, 10, -4 }, { 13026, 10, -4 }, { 13071, 10, -4 }, { -20911, 10, -4 }, { -28959, 10, -4 }, { -12395, 10, -4 }, { -15121, 10, -4 }, { 10009, 10, -4 }, { -8337, 10, -4 }, { -20483, 10, -4 }, { -8301, 10, -4 } }, z { { 36, 10, -4 }, { -1, 10, -3 }, { -2, 10, -4 }, { -34, 10, -4 }, { -21, 10, -4 }, { 39, 10, -4 }, { -12, 10, -4 }, { -47, 10, -4 }, { -44, 10, -4 }, { -27, 10, -4 }, { 19, 10, -4 }, { -8, 10, -4 }, { 25, 10, -4 }, { -9, 10, -4 }, { 23, 10, -4 }, { 23, 10, -4 }, { 48, 10, -4 }, { -2, 10, -3 }, { -9067, 10, -4 }, { 8942, 10, -4 }, { -57, 10, -4 }, { -21, 10, -4 }, { 41, 10, -4 }, { 43, 10, -4 }, { 2, 10, -4 }, { -8823, 10, -4 }, { 68, 10, -4 }, { 8919, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0026445500000001" }, { 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 { 370962, 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 { "10638233 991 17240496822909170596", "10680689 15 18334581252288887849", "11315181 36 18334015003457847545", "12091667 2 18187087243416252082", "12107183 9 17758389673927880976", "12236239 1 18040436598822716884", "12616971 3 14548734036543656320", "13167823 11 18408319999442414714", "13288520 33 18410293622866753783", "14251731 8 18410292493469631484", "15042514 8 18265898154216782163", "15196674 1 18410575127787292900", "15778101 99 18341052896284354457", "17834072 33 18335423499823568484", "17834076 25 16008748013264204562", "17844677 252 18411706503988460560", "18927931 339 18410580604271359847", "19433438 28 18342736338363749648", "19489759 90 18410292501685091321", "200 152 18131633391485838314", "20645477 56 18337393738983074429", "20645477 70 17060067986645114246", "21267235 1 18334862757652330731", "21709351 56 18408035217409282988", "2297311 6 18413113874650529285", "23402539 116 18413385445036971252", "23536379 177 18409729552306579042", "23557571 272 18343026566383745141", "23559900 14 18339635754085871152", "3004659 81 18334016086860257478", "3545911 37 18409448072765862559", "4073 2 17968662743737019642", "4214541 1 18410573972372382081", "42788 4 18410855465003364802", "5104073 3 18340770441585141440", "542803 24 16225765216255661766", "54446538 1 18408885144092482220", "559249 180 18410008802116002146", "59755656 215 18336828602506340262", "59755656 520 17167864166624853667", "6327066 14 17899126115045444733", "7495541 125 17488741310626231704", "77779 3 18410575106185537572", "9971528 1 17822290236477107396" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32415, 10, -2 }, { 1556, 10, -2 }, { 186, 10, -2 }, { 59, 10, -2 }, { 204, 10, -1 }, { 68, 10, -2 }, { 0, 10, 0 }, { -272, 10, -2 }, { 3, 10, -2 }, { -223, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 }, { -1, 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 { 654779, 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 { 1888, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 61, 48, 41, 54, 47, 35, 39, 10, 43, 15, 26, 60, 14, 80, 58, 73, 51, 65, 27, 78, 82, 69, 36, 29, 21, 52, 57, 32, 20, 71, 56, 63, 70, 50, 72, 77, 76, 74, 75, 9, 59, 24, 53, 31, 12, 37, 62, 13, 83, 40, 11, 5, 34, 44, 18, 38, 33, 4, 23, 30, 45, 49, 55, 28, 81, 68, 16, 79, 66, 8, 7, 46, 64, 22, 17, 67, 6, 25, 19, 42, 2, 3 } } } } }, 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 { "23", "1 -0.18", "10 -0.15", "11 0.49", "12 -0.15", "13 0.16", "14 0.71", "15 -0.14", "16 -0.29", "17 0.14", "18 0.37", "2 -0.43", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.57", "4 -0.57", "5 -0.55", "6 -0.62", "7 0.12", "8 0.34", "9 0.57" } }, { 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 { 6, 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 { "6", "1 17 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 6 7 10 11 12 13 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }