PC-Compounds ::= { { id { id cid 70680673 }, 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 }, element { s, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 20, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 3, 4, 6, 13, 20, 21, 22, 9, 10, 19, 21, 21, 22, 38, 11, 25, 26, 12, 27, 28, 12, 29, 30, 31, 32, 14, 15, 17, 33, 18, 34, 17, 18, 19, 35, 36, 20, 37, 23, 24, 39, 40, 41, 42, 43 }, order { double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 40137, 10, -4 }, { -34193, 10, -4 }, { 45724, 10, -4 }, { 39176, 10, -4 }, { -4827, 10, -3 }, { 47928, 10, -4 }, { -25977, 10, -4 }, { -49638, 10, -4 }, { 42592, 10, -4 }, { 51228, 10, -4 }, { 41618, 10, -4 }, { 52506, 10, -4 }, { 23892, 10, -4 }, { 2064, 10, -3 }, { 14328, 10, -4 }, { -1741, 10, -4 }, { 7824, 10, -4 }, { 1511, 10, -4 }, { -14933, 10, -4 }, { -174, 10, -2 }, { -36679, 10, -4 }, { -54808, 10, -4 }, { -699, 10, -2 }, { -75565, 10, -4 }, { 5001, 10, -3 }, { 33138, 10, -4 }, { 606, 10, -2 }, { 43313, 10, -4 }, { 31817, 10, -4 }, { 42933, 10, -4 }, { 62332, 10, -4 }, { 51222, 10, -4 }, { 27889, 10, -4 }, { 16551, 10, -4 }, { 5615, 10, -4 }, { -5769, 10, -4 }, { -10564, 10, -4 }, { -56339, 10, -4 }, { -74487, 10, -4 }, { -72273, 10, -4 }, { -71202, 10, -4 }, { -86413, 10, -4 }, { -7347, 10, -3 } }, y { { 12556, 10, -4 }, { -2707, 10, -3 }, { 7932, 10, -4 }, { 26767, 10, -4 }, { 17212, 10, -4 }, { 4735, 10, -4 }, { -2593, 10, -4 }, { -6256, 10, -4 }, { 687, 10, -3 }, { -9693, 10, -4 }, { -7055, 10, -4 }, { -14775, 10, -4 }, { 5727, 10, -4 }, { -6001, 10, -4 }, { 12067, 10, -4 }, { -505, 10, -3 }, { -11388, 10, -4 }, { 6678, 10, -4 }, { -106, 10, -2 }, { -24134, 10, -4 }, { -10199, 10, -4 }, { 6835, 10, -4 }, { 6778, 10, -4 }, { 20659, 10, -4 }, { 12837, 10, -4 }, { 12205, 10, -4 }, { -10891, 10, -4 }, { -15165, 10, -4 }, { -11443, 10, -4 }, { -697, 10, -3 }, { -12173, 10, -4 }, { -2561, 10, -3 }, { -11066, 10, -4 }, { 21288, 10, -4 }, { -20433, 10, -4 }, { 11791, 10, -4 }, { -32371, 10, -4 }, { -13908, 10, -4 }, { 2407, 10, -4 }, { 321, 10, -4 }, { 25198, 10, -4 }, { 20167, 10, -4 }, { 27272, 10, -4 } }, z { { -8575, 10, -4 }, { -2875, 10, -4 }, { -21152, 10, -4 }, { -5756, 10, -4 }, { 3116, 10, -4 }, { 4332, 10, -4 }, { -1601, 10, -4 }, { 107, 10, -3 }, { 18104, 10, -4 }, { 2727, 10, -4 }, { 24191, 10, -4 }, { 16999, 10, -4 }, { -7154, 10, -4 }, { -13971, 10, -4 }, { 777, 10, -4 }, { -4924, 10, -4 }, { -12857, 10, -4 }, { 1891, 10, -4 }, { -3773, 10, -4 }, { -4742, 10, -4 }, { -956, 10, -4 }, { 2968, 10, -4 }, { 4887, 10, -4 }, { 7274, 10, -4 }, { 23546, 10, -4 }, { 18693, 10, -4 }, { -2778, 10, -4 }, { -242, 10, -3 }, { 21963, 10, -4 }, { 35046, 10, -4 }, { 21114, 10, -4 }, { 17722, 10, -4 }, { -20279, 10, -4 }, { 6067, 10, -4 }, { -18465, 10, -4 }, { 8144, 10, -4 }, { -6269, 10, -4 }, { 1197, 10, -4 }, { -4054, 10, -4 }, { 13416, 10, -4 }, { 16233, 10, -4 }, { 8625, 10, -4 }, { -1199, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436806100000001" }, { 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 { 382927, 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 { 40614, 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 { "10 15 18261123989124311145", "10554248 39 18334849520199232503", "10692045 39 18189054214032131043", "11089746 13 15482398590255526262", "11405975 8 18334573594024647243", "11646440 116 17703799128421445081", "11796584 16 18339930406565662206", "12107183 9 18336259055240312410", "12236239 1 17967816072164256519", "12422481 6 18115300073288332759", "12596602 18 17603591859042842801", "12633257 1 18409727382942055685", "12778500 126 18040715831520797480", "12969540 114 16272207492122484757", "13073987 5 18190742122998865331", "13533116 47 17458344126386917640", "13782708 43 13190340188821822761", "13785724 45 18192712233641882634", "14251758 9 17603854581786092071", "14341114 176 16370446657194041013", "14528608 73 10879995791551526466", "15142383 8 17458615688262552581", "15183329 4 18410575102365207373", "15238133 3 18342737420595054025", "173720 79 18409729534947400721", "17818456 19 18410008819227338512", "1813 80 16588017996692396750", "20157964 124 14333406757396633024", "20281389 69 18260548931452646397", "20554085 129 17917420987750892435", "21033648 29 17417516012815836450", "21150785 3 10303803298499446635", "21267235 1 8070018974973315389", "21315759 148 14707203314496955925", "21421861 104 18113612353305420722", "21774942 28 16342868616536674977", "220451 1 17748829652099920151", "22149856 69 10809333417787378221", "23081809 10 18261110816016619679", "23559900 14 18202014222176493870", "268830 7 18188482600854782452", "2748736 6 18343300332764733761", "2838139 119 17988915657636785905", "3004659 81 18410300215841987548", "312425 54 16950287329969272889", "3459 39 18268978822578055785", "345986 75 17750493123568235680", "34797466 226 13973965411234227409", "3680242 22 18409732845998096417", "4072396 5 18202560661969517774", "445580 126 18271526387109598673", "46194498 28 12757155662752442178", "495365 180 16415481562772971238", "5104073 3 18188206619146693507", "5385378 56 18270687442299481131", "573450 72 18337665420653732359", "8509985 295 18411976975221756304" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46906, 10, -2 }, { 1699, 10, -2 }, { 236, 10, -2 }, { 158, 10, -2 }, { 2141, 10, -2 }, { 34, 10, -2 }, { 44, 10, -2 }, { -732, 10, -2 }, { 603, 10, -2 }, { 188, 10, -2 }, { -15, 10, -2 }, { -326, 10, -2 }, { 7, 10, -2 }, { -209, 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 { 969083, 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 { 2704, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 31, 25, 37, 38, 41, 22, 18, 15, 28, 36, 3, 26, 40, 23, 2, 32, 16, 6, 33, 34, 43, 44, 14, 42, 20, 35, 39, 27, 24, 17, 10, 19, 29, 30, 13, 21, 9, 7, 11, 5, 4, 12, 8 } } } } }, 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 { "27", "1 1.45", "10 0.36", "13 -0.01", "14 -0.15", "15 -0.15", "16 0.05", "17 -0.15", "18 -0.15", "19 0.17", "2 -0.08", "20 -0.11", "21 0.44", "22 0.57", "23 0.06", "3 -0.65", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "4 -0.65", "5 -0.57", "6 -0.85", "7 -0.57", "8 -0.49", "9 0.36" } }, { 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 { 7, 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 24 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 2 7 19 20 21 rings", "5 6 9 10 11 12 rings", "6 13 14 15 16 17 18 rings" } } }, count { heavy-atom 24, 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 5 } } }