PC-Compounds ::= { { id { id cid 59213028 }, 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, 47 }, element { f, o, o, o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 22, 11, 12, 19, 26, 21, 27, 8, 9, 10, 10, 15, 14, 15, 11, 28, 29, 12, 30, 31, 13, 32, 33, 34, 35, 14, 16, 17, 18, 19, 36, 20, 37, 21, 22, 20, 38, 23, 24, 25, 39, 25, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, 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, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 27408, 10, -4 }, { -27709, 10, -4 }, { -47228, 10, -4 }, { 28036, 10, -4 }, { -14761, 10, -4 }, { 6144, 10, -4 }, { 782, 10, -3 }, { -19015, 10, -4 }, { -12882, 10, -4 }, { -7236, 10, -4 }, { -30876, 10, -4 }, { -25066, 10, -4 }, { -13779, 10, -4 }, { -5576, 10, -4 }, { 12952, 10, -4 }, { -27775, 10, -4 }, { -11763, 10, -4 }, { 27301, 10, -4 }, { -33692, 10, -4 }, { -25674, 10, -4 }, { 34413, 10, -4 }, { 34089, 10, -4 }, { 48317, 10, -4 }, { 47992, 10, -4 }, { 55106, 10, -4 }, { -52574, 10, -4 }, { 26029, 10, -4 }, { -21844, 10, -4 }, { -10614, 10, -4 }, { -3913, 10, -4 }, { -11432, 10, -4 }, { -39791, 10, -4 }, { -33331, 10, -4 }, { -23225, 10, -4 }, { -33945, 10, -4 }, { -34224, 10, -4 }, { -57, 10, -2 }, { -29542, 10, -4 }, { 53928, 10, -4 }, { 53277, 10, -4 }, { 6593, 10, -3 }, { -63475, 10, -4 }, { -49445, 10, -4 }, { -50207, 10, -4 }, { 20528, 10, -4 }, { 35647, 10, -4 }, { 20149, 10, -4 } }, y { { 16569, 10, -4 }, { -4299, 10, -3 }, { 2053, 10, -3 }, { -11078, 10, -4 }, { -18219, 10, -4 }, { -7772, 10, -4 }, { 16171, 10, -4 }, { -22848, 10, -4 }, { -28792, 10, -4 }, { -6454, 10, -4 }, { -3232, 10, -3 }, { -37956, 10, -4 }, { 5751, 10, -4 }, { 17128, 10, -4 }, { 3775, 10, -4 }, { 6871, 10, -4 }, { 29525, 10, -4 }, { 2832, 10, -4 }, { 19385, 10, -4 }, { 30722, 10, -4 }, { -4549, 10, -4 }, { 9404, 10, -4 }, { -5356, 10, -4 }, { 8596, 10, -4 }, { 1218, 10, -4 }, { 33684, 10, -4 }, { -3828, 10, -4 }, { -14432, 10, -4 }, { -28065, 10, -4 }, { -34554, 10, -4 }, { -24493, 10, -4 }, { -27057, 10, -4 }, { -36694, 10, -4 }, { -46499, 10, -4 }, { -32721, 10, -4 }, { -1867, 10, -4 }, { 38547, 10, -4 }, { 40797, 10, -4 }, { -11092, 10, -4 }, { 13719, 10, -4 }, { 591, 10, -4 }, { 32721, 10, -4 }, { 38284, 10, -4 }, { 39959, 10, -4 }, { -10235, 10, -4 }, { -1218, 10, -4 }, { 523, 10, -3 } }, z { { 21373, 10, -4 }, { 5087, 10, -4 }, { -2831, 10, -4 }, { -17642, 10, -4 }, { 2149, 10, -4 }, { 2037, 10, -4 }, { -111, 10, -4 }, { 1543, 10, -3 }, { -7844, 10, -4 }, { 1355, 10, -4 }, { 14025, 10, -4 }, { -8004, 10, -4 }, { -52, 10, -4 }, { -762, 10, -4 }, { 1251, 10, -4 }, { -745, 10, -4 }, { -2169, 10, -4 }, { 1951, 10, -4 }, { -2155, 10, -4 }, { -2866, 10, -4 }, { -751, 10, -3 }, { 12212, 10, -4 }, { -6711, 10, -4 }, { 13011, 10, -4 }, { 3549, 10, -4 }, { -4274, 10, -4 }, { -29752, 10, -4 }, { 21859, 10, -4 }, { 20176, 10, -4 }, { -5262, 10, -4 }, { -17823, 10, -4 }, { 10405, 10, -4 }, { 23754, 10, -4 }, { -14594, 10, -4 }, { -11754, 10, -4 }, { -253, 10, -4 }, { -275, 10, -3 }, { -3963, 10, -4 }, { -14038, 10, -4 }, { 20997, 10, -4 }, { 4172, 10, -4 }, { -4644, 10, -4 }, { -13709, 10, -4 }, { 4386, 10, -4 }, { -36699, 10, -4 }, { -34279, 10, -4 }, { -27971, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "038784E400000002" }, { 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 { 1149189, 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 { 45849, 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 { "10319926 262 18267845295178171640", "10411042 1 17976538635141323955", "11578080 2 17487327381759774369", "11796584 16 18337676313835656578", "12035758 1 18339662104453816531", "12160290 23 18263948625315172521", "12236239 1 17095532751479442572", "12293681 25 17773616935416318918", "12363563 72 18046628086064182050", "12422481 6 18052573055858471867", "12553582 1 17834404788197884966", "12788726 201 17898029042225187107", "12969540 114 18264752282469121813", "13052359 8 18334293158930980803", "13140716 1 18265052612056687153", "13402501 40 18201715120453715024", "13540713 4 18130504232395150304", "13583140 156 18131066052751333590", "14178342 30 18262225703627354370", "14790565 3 18122906430474199577", "15042514 8 18335985354470567675", "15131766 46 15286794445366942830", "15927050 60 18337666395870193843", "1813 80 17979654637908754751", "20567600 347 18047195155207095077", "20642791 13 18196357333313839681", "21033648 29 18268695135060880344", "21133410 52 16111470227388606478", "21781051 124 17897755105295519075", "22182313 1 18201734962843809878", "22956985 138 17101994401027463851", "23366157 5 17107073010876233525", "23557571 272 18342179994243855948", "23558518 356 18043530718611033657", "23559900 14 18340771447488287214", "23598288 3 17896341236110268467", "3380486 145 17702097182593848393", "495365 180 17059752465721247080", "59025328 239 17195419233924543599", "59755656 520 18263916661788845053", "6669772 16 18127402354709792822", "81228 2 18335983181048336803", "9658208 31 18411983520598993169", "9709674 26 18272367581591139140" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51582, 10, -2 }, { 973, 10, -2 }, { 466, 10, -2 }, { 158, 10, -2 }, { 604, 10, -2 }, { 347, 10, -2 }, { 58, 10, -2 }, { -433, 10, -2 }, { -39, 10, -2 }, { -929, 10, -2 }, { -26, 10, -2 }, { 166, 10, -2 }, { 53, 10, -2 }, { 208, 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 { 1133587, 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 { 2799, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 14, 9, 6, 16, 13, 10, 8, 5, 15, 12, 4, 11, 3, 1, 7 } } } } }, 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 { "31", "1 -0.19", "10 0.41", "11 0.28", "12 0.28", "14 0.31", "15 0.62", "16 -0.15", "17 -0.15", "19 0.08", "2 -0.56", "20 -0.15", "21 0.08", "22 0.19", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "27 0.28", "3 -0.36", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "5 -0.84", "6 -0.62", "7 -0.62", "8 0.37", "9 0.37" } }, { 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 { 52, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 5 6 10 cation", "3 6 7 15 cation", "6 13 14 16 17 19 20 rings", "6 18 21 22 23 24 25 rings", "6 2 5 8 9 11 12 rings", "6 6 7 10 13 14 15 rings" } } }, count { heavy-atom 27, 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 1 } } }