PC-Compounds ::= { { id { id cid 54729356 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 15, 16, 17, 18, 19 }, aid2 { 12, 16, 17, 33, 18, 7, 12, 14, 18, 31, 7, 8, 9, 10, 13, 20, 21, 22, 23, 24, 25, 26, 27, 28, 12, 14, 15, 15, 29, 16, 30, 17, 19, 19, 32 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 6058, 10, -4 }, { 35992, 10, -4 }, { 46681, 10, -4 }, { -1851, 10, -3 }, { 24417, 10, -4 }, { -40979, 10, -4 }, { -26214, 10, -4 }, { -47682, 10, -4 }, { -47658, 10, -4 }, { -4537, 10, -3 }, { 767, 10, -4 }, { -5258, 10, -4 }, { -21603, 10, -4 }, { 14973, 10, -4 }, { -7856, 10, -4 }, { 19224, 10, -4 }, { 32927, 10, -4 }, { 38025, 10, -4 }, { 42066, 10, -4 }, { -46452, 10, -4 }, { -43322, 10, -4 }, { -58454, 10, -4 }, { -43284, 10, -4 }, { -46423, 10, -4 }, { -58431, 10, -4 }, { -41546, 10, -4 }, { -41534, 10, -4 }, { -56283, 10, -4 }, { -28247, 10, -4 }, { -3911, 10, -4 }, { 21123, 10, -4 }, { 52704, 10, -4 }, { 45684, 10, -4 } }, y { { 19602, 10, -4 }, { 25845, 10, -4 }, { -20566, 10, -4 }, { 9371, 10, -4 }, { -14541, 10, -4 }, { 621, 10, -4 }, { -1713, 10, -4 }, { -5707, 10, -4 }, { -5679, 10, -4 }, { 15625, 10, -4 }, { -5731, 10, -4 }, { 682, 10, -3 }, { -14755, 10, -4 }, { -4346, 10, -4 }, { -16893, 10, -4 }, { 8781, 10, -4 }, { 12458, 10, -4 }, { -1183, 10, -3 }, { 2638, 10, -4 }, { -16588, 10, -4 }, { -1633, 10, -4 }, { -3685, 10, -4 }, { -1582, 10, -4 }, { -16559, 10, -4 }, { -366, 10, -3 }, { 20828, 10, -4 }, { 20847, 10, -4 }, { 1664, 10, -3 }, { -23326, 10, -4 }, { -27011, 10, -4 }, { -24143, 10, -4 }, { 476, 10, -3 }, { 26704, 10, -4 } }, z { { -4, 10, -4 }, { 0, 10, 0 }, { -5, 10, -4 }, { -8, 10, -4 }, { 5, 10, -4 }, { 2, 10, -4 }, { -6, 10, -4 }, { -12571, 10, -4 }, { 12602, 10, -4 }, { -11, 10, -4 }, { -3, 10, -4 }, { -7, 10, -4 }, { -5, 10, -4 }, { 2, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { 3, 10, -4 }, { 7, 10, -4 }, { -12867, 10, -4 }, { -21769, 10, -4 }, { -12776, 10, -4 }, { 21783, 10, -4 }, { 12922, 10, -4 }, { 12821, 10, -4 }, { -8871, 10, -4 }, { 8833, 10, -4 }, { -4, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { 3, 10, -4 }, { 9, 10, -4 }, { 2, 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 "03431A8C00000001" }, { 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 { 519597, 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 { 40741, 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 { "10062212 137 18060413634272912759", "10912923 1 17703792552462354891", "10967382 1 18410855490620298212", "11471102 20 18410289229152035830", "12236239 1 17775566442029422007", "12403259 415 18113333098984843413", "12507560 40 18261116300594677043", "12616971 3 18201722847189122535", "13140716 1 18409443726386008130", "13167823 11 18343015610212212959", "13675066 3 18113339742898083027", "13760787 5 18413670223302403279", "13862211 1 18411131398919031806", "14178342 30 17908968148219204722", "14341114 176 18261404364378326113", "14866123 147 17190108124552680482", "15042514 8 17688867537172925546", "15099037 51 18410854322072949119", "15196674 1 18410855460476431845", "15375358 24 18335982055476832802", "15442244 35 18412264999965616552", "15536298 74 18413388752404414496", "15788980 27 18342175553342591327", "17349148 13 18060140933592413287", "17834072 33 18272085037083175815", "17844677 252 18409456877454379937", "1813 80 17022903454128155020", "18186145 218 17676202468204909283", "200 152 18131627881222093519", "20645477 70 18412262835260024934", "20832881 197 18188208676747401074", "21033648 29 17967799566631708437", "21065198 57 18408044021907649027", "21267235 1 18410865338906721266", "21279426 13 18264768753314682725", "21452121 103 18341602751056278104", "221490 88 18335709394089745578", "22182313 1 18115286922357286244", "23402539 116 18201711813238680887", "23402655 69 18341892999928351300", "23559900 14 18412823586638349602", "29717793 49 18060413599949890053", "3004659 81 18188213105264884262", "335352 9 18338798896887660092", "34934 24 18341325708279834764", "350125 39 18410014295685336700", "3545911 37 18337113466111617604", "4214541 1 18410573964072435429", "474 4 17750237074655505044", "495365 180 17561071549488848560", "5104073 3 18410013243154183737", "633830 44 18187078451665767215", "69090 78 18413385453743216551", "7364860 26 18413107290792731584", "77779 3 18410013255901876203", "90127 26 18113902654350045921", "9709674 26 18336267958617956363", "9981440 41 17329983006917615545" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37316, 10, -2 }, { 1033, 10, -2 }, { 212, 10, -2 }, { 78, 10, -2 }, { 289, 10, -2 }, { 43, 10, -2 }, { 0, 10, 0 }, { -61, 10, -2 }, { 0, 10, 0 }, { -171, 10, -2 }, { 0, 10, 0 }, { 85, 10, -2 }, { -8, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 810563, 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 { 2095, 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 { "20", "1 -0.08", "12 0.3", "13 -0.15", "14 0.06", "15 -0.15", "16 -0.01", "17 0.12", "18 0.62", "19 -0.14", "2 -0.53", "29 0.15", "3 -0.57", "30 0.15", "31 0.37", "32 0.15", "33 0.45", "4 -0.57", "5 -0.49", "6 0.14", "7 0.17" } }, { 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 { 1, 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 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "4 6 8 9 10 hydrophobe", "5 1 11 12 14 16 rings", "6 4 7 11 12 13 15 rings", "6 5 14 16 17 18 19 rings" } } }, count { heavy-atom 19, 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 9 } } }