PC-Compounds ::= { { id { id cid 45257707 }, 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 }, element { o, o, n, c, 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, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 8, 9, 4, 13, 24, 5, 8, 9, 10, 7, 8, 11, 9, 12, 14, 25, 15, 26, 16, 27, 17, 18, 19, 20, 16, 28, 29, 21, 30, 22, 31, 32, 33, 34, 35, 36, 37, 23, 38, 23, 39, 40 }, order { double, double, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 10046, 10, -4 }, { 18959, 10, -4 }, { -11332, 10, -4 }, { 749, 10, -4 }, { 3019, 10, -4 }, { 25509, 10, -4 }, { 27816, 10, -4 }, { 11979, 10, -4 }, { 16755, 10, -4 }, { -7551, 10, -4 }, { 36126, 10, -4 }, { 4076, 10, -3 }, { -23042, 10, -4 }, { -17587, 10, -4 }, { 49002, 10, -4 }, { 51318, 10, -4 }, { -34469, 10, -4 }, { -23317, 10, -4 }, { -28465, 10, -4 }, { -18642, 10, -4 }, { -46171, 10, -4 }, { -35018, 10, -4 }, { -46445, 10, -4 }, { -10784, 10, -4 }, { -7007, 10, -4 }, { 34581, 10, -4 }, { 42831, 10, -4 }, { 57218, 10, -4 }, { 61341, 10, -4 }, { -34392, 10, -4 }, { -14596, 10, -4 }, { -38289, 10, -4 }, { -27445, 10, -4 }, { -28101, 10, -4 }, { -20977, 10, -4 }, { -9449, 10, -4 }, { -27336, 10, -4 }, { -55065, 10, -4 }, { -35205, 10, -4 }, { -55548, 10, -4 } }, y { { -237, 10, -2 }, { 25327, 10, -4 }, { -7578, 10, -4 }, { -2577, 10, -4 }, { 9818, 10, -4 }, { -8305, 10, -4 }, { 447, 10, -3 }, { -12391, 10, -4 }, { 14087, 10, -4 }, { 19649, 10, -4 }, { -17375, 10, -4 }, { 824, 10, -3 }, { -9066, 10, -4 }, { 21964, 10, -4 }, { -13602, 10, -4 }, { -804, 10, -4 }, { -14406, 10, -4 }, { -5209, 10, -4 }, { 32217, 10, -4 }, { 13858, 10, -4 }, { -15891, 10, -4 }, { -6693, 10, -4 }, { -12034, 10, -4 }, { -1381, 10, -3 }, { 25752, 10, -4 }, { -2742, 10, -3 }, { 18167, 10, -4 }, { -20647, 10, -4 }, { 214, 10, -3 }, { -17476, 10, -4 }, { -1494, 10, -4 }, { 27386, 10, -4 }, { 3761, 10, -3 }, { 39574, 10, -4 }, { 21201, 10, -4 }, { 9686, 10, -4 }, { 7325, 10, -4 }, { -20058, 10, -4 }, { -38, 10, -2 }, { -13215, 10, -4 } }, z { { -10389, 10, -4 }, { 8669, 10, -4 }, { -8838, 10, -4 }, { -4726, 10, -4 }, { 96, 10, -4 }, { -1968, 10, -4 }, { 2996, 10, -4 }, { -6022, 10, -4 }, { 4264, 10, -4 }, { 1525, 10, -4 }, { -313, 10, -3 }, { 6824, 10, -4 }, { -1386, 10, -4 }, { -7004, 10, -4 }, { 686, 10, -4 }, { 5659, 10, -4 }, { -7343, 10, -4 }, { 12015, 10, -4 }, { -5342, 10, -4 }, { -19658, 10, -4 }, { 103, 10, -4 }, { 19461, 10, -4 }, { 13505, 10, -4 }, { -16854, 10, -4 }, { 10525, 10, -4 }, { -6982, 10, -4 }, { 10734, 10, -4 }, { -223, 10, -4 }, { 8631, 10, -4 }, { -17771, 10, -4 }, { 1729, 10, -3 }, { -5397, 10, -4 }, { 4134, 10, -4 }, { -13437, 10, -4 }, { -27558, 10, -4 }, { -23813, 10, -4 }, { -20115, 10, -4 }, { -4531, 10, -4 }, { 29929, 10, -4 }, { 19311, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B293EB00000001" }, { 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 { 1034118, 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 { 40616, 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 { "10366900 7 18187369847943488250", "10675989 125 16754644298126023732", "10688039 33 18260267473233662301", "1100329 8 16252789764757726384", "11680986 33 18054512400494459294", "11796584 16 16950560008273186907", "12236239 1 17418095463996912615", "12363563 72 17895485824870090907", "12403259 415 18202556281662019184", "12403814 3 18342455958830526519", "12633257 1 18130237033293808115", "13140716 1 18123750022180325338", "13224815 77 18410575072163234148", "13544653 18 18333734653978735943", "13583140 156 17750492054226483624", "14341114 328 16988296368588459539", "14790565 3 17400645312068087269", "15099037 37 18333732390319954812", "15196674 1 18341324501678783268", "16945 1 18198327632713326508", "17357779 13 18334283297543677229", "1813 80 17822580498581988853", "200 152 17846486046297035335", "20600515 1 17096360812557530389", "20642791 268 17631750329822443857", "20739085 24 18266750253620086069", "21267235 1 18341617014917045726", "221490 88 18411134715229422028", "22182313 1 18129387003584154046", "23175994 123 17822012068719685399", "23184049 59 18271530908760679535", "23559900 14 17095520763771616684", "2748010 2 18271236119917952036", "312423 11 17822304486930480676", "3380486 145 18192988438824778221", "350125 39 18412263969321528780", "465052 167 18336554926931782762", "5104073 3 18339632336151253424", "57527295 17 17825355619382720247", "59755656 520 17825378584277284021", "81228 2 17968104079907790717", "9709674 26 18054504712487103902" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45661, 10, -2 }, { 943, 10, -2 }, { 28, 10, -1 }, { 132, 10, -2 }, { 403, 10, -2 }, { 182, 10, -2 }, { 9, 10, -2 }, { -435, 10, -2 }, { 253, 10, -2 }, { -156, 10, -2 }, { -45, 10, -2 }, { -118, 10, -2 }, { -4, 10, -2 }, { 147, 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 { 1007938, 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 { 2435, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "34", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.1", "14 -0.28", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.57", "20 0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.6", "30 0.15", "31 0.15", "38 0.15", "39 0.15", "4 0.11", "40 0.15", "5 0.01", "6 0.09", "7 0.09", "8 0.47", "9 0.47" } }, { 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 { 3, 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 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "3 14 19 20 hydrophobe", "6 13 17 18 21 22 23 rings", "6 4 5 6 7 8 9 rings", "6 6 7 11 12 15 16 rings" } } }, count { heavy-atom 23, 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 26 } } }