PC-Compounds ::= { { id { id cid 54783236 }, 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, 44, 45, 46 }, element { o, o, o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 14, 15, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26 }, aid2 { 10, 22, 13, 23, 14, 24, 16, 17, 7, 15, 32, 17, 33, 11, 12, 15, 10, 17, 18, 19, 13, 27, 14, 28, 16, 16, 29, 20, 30, 21, 31, 21, 34, 35, 25, 36, 37, 38, 39, 40, 41, 42, 43, 26, 44, 45, 46 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, 44, 45, 46 }, conformers { { x { { 33608, 10, -4 }, { -49823, 10, -4 }, { -46503, 10, -4 }, { -61145, 10, -4 }, { 19546, 10, -4 }, { 1742, 10, -4 }, { 1528, 10, -3 }, { -20584, 10, -4 }, { 37956, 10, -4 }, { 42438, 10, -4 }, { -2871, 10, -3 }, { -27028, 10, -4 }, { -421, 10, -2 }, { -40367, 10, -4 }, { -7197, 10, -4 }, { -48917, 10, -4 }, { 23423, 10, -4 }, { 47154, 10, -4 }, { 56117, 10, -4 }, { 60835, 10, -4 }, { 65316, 10, -4 }, { 34328, 10, -4 }, { -51994, 10, -4 }, { -48085, 10, -4 }, { 2084, 10, -3 }, { 13871, 10, -4 }, { -23752, 10, -4 }, { -21112, 10, -4 }, { -2439, 10, -4 }, { 43871, 10, -4 }, { 59765, 10, -4 }, { -1191, 10, -4 }, { 18389, 10, -4 }, { 67998, 10, -4 }, { 75968, 10, -4 }, { 37808, 10, -4 }, { 41455, 10, -4 }, { -57192, 10, -4 }, { -42572, 10, -4 }, { -58336, 10, -4 }, { -38387, 10, -4 }, { -54258, 10, -4 }, { -53184, 10, -4 }, { 16516, 10, -4 }, { 4096, 10, -4 }, { 17724, 10, -4 } }, y { { 12118, 10, -4 }, { 22896, 10, -4 }, { -26091, 10, -4 }, { -2545, 10, -4 }, { -19609, 10, -4 }, { -8693, 10, -4 }, { -6274, 10, -4 }, { 374, 10, -4 }, { -9422, 10, -4 }, { 2624, 10, -4 }, { 12321, 10, -4 }, { -12614, 10, -4 }, { 11593, 10, -4 }, { -13789, 10, -4 }, { 1337, 10, -4 }, { -1655, 10, -4 }, { -12242, 10, -4 }, { -19022, 10, -4 }, { 507, 10, -3 }, { -16576, 10, -4 }, { -453, 10, -3 }, { 24879, 10, -4 }, { 25685, 10, -4 }, { -31941, 10, -4 }, { 31252, 10, -4 }, { 34854, 10, -4 }, { 21962, 10, -4 }, { -21618, 10, -4 }, { 11072, 10, -4 }, { -28494, 10, -4 }, { 14364, 10, -4 }, { -18314, 10, -4 }, { -527, 10, -4 }, { -24057, 10, -4 }, { -2636, 10, -4 }, { 23906, 10, -4 }, { 31154, 10, -4 }, { 1743, 10, -3 }, { 27853, 10, -4 }, { 34573, 10, -4 }, { -33871, 10, -4 }, { -25672, 10, -4 }, { -4154, 10, -3 }, { 33036, 10, -4 }, { 39437, 10, -4 }, { 33288, 10, -4 } }, z { { -7741, 10, -4 }, { 296, 10, -4 }, { -4899, 10, -4 }, { -1718, 10, -4 }, { 12269, 10, -4 }, { -5512, 10, -4 }, { -6188, 10, -4 }, { -3471, 10, -4 }, { 1878, 10, -4 }, { -354, 10, -3 }, { -184, 10, -3 }, { -4487, 10, -4 }, { -1246, 10, -4 }, { -3939, 10, -4 }, { -4037, 10, -4 }, { -2254, 10, -4 }, { 3234, 10, -4 }, { 6097, 10, -4 }, { -474, 10, -3 }, { 4896, 10, -4 }, { -523, 10, -4 }, { -1415, 10, -4 }, { 13998, 10, -4 }, { 7886, 10, -4 }, { -1918, 10, -4 }, { 8915, 10, -4 }, { -1115, 10, -4 }, { -5727, 10, -4 }, { -3283, 10, -4 }, { 10296, 10, -4 }, { -9026, 10, -4 }, { -6574, 10, -4 }, { -13944, 10, -4 }, { 8163, 10, -4 }, { -148, 10, -3 }, { 8952, 10, -4 }, { -6883, 10, -4 }, { 18984, 10, -4 }, { 19155, 10, -4 }, { 14703, 10, -4 }, { 12605, 10, -4 }, { 14417, 10, -4 }, { 6634, 10, -4 }, { -11728, 10, -4 }, { 7877, 10, -4 }, { 18928, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0343ED0400000001" }, { 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 { 869122, 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 { 52279, 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 { "10595046 47 18336547217533752846", "10688039 33 17968095266640583828", "11315181 36 18334295370681175087", "11405975 8 18410857659494373817", "11578080 2 13047385020437628828", "12107183 9 17832419800484857035", "12166972 35 18113902654703467652", "12236239 1 18412261710315988942", "13073987 5 18340487880156102100", "13167823 11 18408601487177563215", "13631057 29 18335980969552409027", "14464042 87 18270684169481693136", "14849402 71 18262522606359181428", "14955137 171 18272933821684590710", "15183329 4 18408040693518971668", "15927050 60 17765712812891615044", "17844677 252 18340210786008941239", "18681886 176 18343012324884121290", "21033648 29 17202746138387263858", "21315763 129 18341050799933638559", "23522609 53 17970656059101835564", "23559900 14 18336818797274987505", "3680242 22 18338805502827260800", "4073 2 17968100858334406234", "4144715 1 18411991238586808051", "4214541 1 18409728448209879103", "5104073 3 18411699906538555040", "5776283 40 17762628686976822684", "7495541 125 18410572933333012438" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49576, 10, -2 }, { 1678, 10, -2 }, { 366, 10, -2 }, { 9, 10, -1 }, { 4, 10, -1 }, { 177, 10, -2 }, { 19, 10, -2 }, { -401, 10, -2 }, { 113, 10, -2 }, { -179, 10, -2 }, { 108, 10, -2 }, { -2, 10, -1 }, { 7, 10, -2 }, { -127, 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 { 1042543, 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 { 2772, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, value ivec { 1, 8, 5, 15, 12, 9, 4, 7, 13, 11, 14, 10, 2, 3, 16, 6 } } } } }, 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 { "37", "1 -0.36", "10 0.08", "11 -0.15", "12 -0.15", "13 0.09", "14 0.09", "15 -0.05", "16 0.54", "17 0.54", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.42", "23 0.28", "24 0.28", "25 -0.29", "26 -0.3", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.4", "33 0.37", "34 0.15", "35 0.15", "4 -0.57", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.52", "7 -0.41", "9 0.09" } }, { 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 { 9, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 26 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 8 11 12 13 14 16 rings", "6 9 10 18 19 20 21 rings" } } }, count { heavy-atom 26, 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 8 } } }