PC-Compounds ::= { { id { id cid 70011194 }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { f, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 37 }, aid2 { 36, 9, 11, 25, 63, 25, 10, 13, 14, 7, 8, 9, 38, 8, 39, 40, 41, 42, 43, 44, 18, 19, 45, 17, 20, 14, 15, 16, 15, 21, 25, 22, 17, 23, 46, 28, 29, 30, 31, 24, 47, 26, 48, 27, 49, 24, 50, 51, 27, 52, 53, 32, 54, 33, 55, 34, 56, 35, 57, 36, 58, 36, 59, 37, 60, 37, 61, 62 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 18, bottom 19, below 45, parity any, type tetrahedral } }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 44594, 10, -4 }, { -4992, 10, -3 }, { -1074, 10, -3 }, { -802, 10, -4 }, { 131, 10, -2 }, { -53128, 10, -4 }, { -48669, 10, -4 }, { -57281, 10, -4 }, { -43153, 10, -4 }, { 24786, 10, -4 }, { -43214, 10, -4 }, { -8083, 10, -4 }, { 13429, 10, -4 }, { 144, 10, -4 }, { 189, 10, -4 }, { -22426, 10, -4 }, { -29294, 10, -4 }, { 30142, 10, -4 }, { 23586, 10, -4 }, { -50266, 10, -4 }, { 24324, 10, -4 }, { -2325, 10, -4 }, { -29476, 10, -4 }, { -43396, 10, -4 }, { -3548, 10, -4 }, { 21585, 10, -4 }, { 8475, 10, -4 }, { 43893, 10, -4 }, { 21272, 10, -4 }, { 20061, 10, -4 }, { 26017, 10, -4 }, { 48775, 10, -4 }, { 26155, 10, -4 }, { 18968, 10, -4 }, { 24922, 10, -4 }, { 39905, 10, -4 }, { 214, 10, -2 }, { -60579, 10, -4 }, { -53224, 10, -4 }, { -38315, 10, -4 }, { -52717, 10, -4 }, { -67623, 10, -4 }, { -37628, 10, -4 }, { -36088, 10, -4 }, { 32563, 10, -4 }, { -23645, 10, -4 }, { -61108, 10, -4 }, { 34581, 10, -4 }, { -12477, 10, -4 }, { -24302, 10, -4 }, { -48886, 10, -4 }, { 29822, 10, -4 }, { 6596, 10, -4 }, { 50913, 10, -4 }, { 10529, 10, -4 }, { 18216, 10, -4 }, { 287, 10, -2 }, { 5948, 10, -3 }, { 19258, 10, -4 }, { 16235, 10, -4 }, { 2679, 10, -3 }, { 20544, 10, -4 }, { -13114, 10, -4 } }, y { { -22532, 10, -4 }, { -3699, 10, -4 }, { -6932, 10, -4 }, { -17998, 10, -4 }, { 9952, 10, -4 }, { -26925, 10, -4 }, { -41157, 10, -4 }, { -34735, 10, -4 }, { -15954, 10, -4 }, { 177, 10, -3 }, { 5544, 10, -4 }, { 16376, 10, -4 }, { 22949, 10, -4 }, { 5892, 10, -4 }, { 27243, 10, -4 }, { 15679, 10, -4 }, { 6212, 10, -4 }, { -4793, 10, -4 }, { -759, 10, -3 }, { 14343, 10, -4 }, { 3115, 10, -3 }, { 40361, 10, -4 }, { 24476, 10, -4 }, { 23806, 10, -4 }, { -7168, 10, -4 }, { 44119, 10, -4 }, { 48675, 10, -4 }, { -6204, 10, -4 }, { -9374, 10, -4 }, { -2473, 10, -4 }, { -21242, 10, -4 }, { -1219, 10, -3 }, { -15363, 10, -4 }, { -1101, 10, -3 }, { -29778, 10, -4 }, { -16771, 10, -4 }, { -24662, 10, -4 }, { -24858, 10, -4 }, { -48636, 10, -4 }, { -43122, 10, -4 }, { -32392, 10, -4 }, { -37888, 10, -4 }, { -14867, 10, -4 }, { -18579, 10, -4 }, { 8887, 10, -4 }, { -276, 10, -4 }, { 13865, 10, -4 }, { 27736, 10, -4 }, { 44082, 10, -4 }, { 31892, 10, -4 }, { 30646, 10, -4 }, { 50742, 10, -4 }, { 58799, 10, -4 }, { -2691, 10, -4 }, { -8376, 10, -4 }, { 815, 10, -3 }, { -25775, 10, -4 }, { -13292, 10, -4 }, { -18902, 10, -4 }, { -7025, 10, -4 }, { -40413, 10, -4 }, { -31309, 10, -4 }, { -15976, 10, -4 } }, z { { 41082, 10, -4 }, { 11946, 10, -4 }, { -21539, 10, -4 }, { -435, 10, -3 }, { -3491, 10, -4 }, { 16182, 10, -4 }, { 14537, 10, -4 }, { 406, 10, -3 }, { 14707, 10, -4 }, { -6025, 10, -4 }, { 4539, 10, -4 }, { -1826, 10, -4 }, { 1038, 10, -4 }, { -525, 10, -3 }, { 2174, 10, -4 }, { -2453, 10, -4 }, { 5148, 10, -4 }, { 671, 10, -3 }, { -18061, 10, -4 }, { -3674, 10, -4 }, { 4184, 10, -4 }, { 6665, 10, -4 }, { -10667, 10, -4 }, { -11279, 10, -4 }, { -9891, 10, -4 }, { 8619, 10, -4 }, { 9849, 10, -4 }, { 858, 10, -3 }, { 16454, 10, -4 }, { -3055, 10, -3 }, { -16548, 10, -4 }, { 20194, 10, -4 }, { 28067, 10, -4 }, { -41528, 10, -4 }, { -27526, 10, -4 }, { 29938, 10, -4 }, { -40017, 10, -4 }, { 23764, 10, -4 }, { 20913, 10, -4 }, { 1204, 10, -3 }, { -5478, 10, -4 }, { 3405, 10, -4 }, { 24111, 10, -4 }, { 6719, 10, -4 }, { -9185, 10, -4 }, { 11797, 10, -4 }, { -4196, 10, -4 }, { 3323, 10, -4 }, { 7709, 10, -4 }, { -16708, 10, -4 }, { -17685, 10, -4 }, { 11159, 10, -4 }, { 13326, 10, -4 }, { 1066, 10, -4 }, { 15574, 10, -4 }, { -31914, 10, -4 }, { -7069, 10, -4 }, { 21652, 10, -4 }, { 35674, 10, -4 }, { -51254, 10, -4 }, { -26352, 10, -4 }, { -48563, 10, -4 }, { -24506, 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 "042C493A00000001" }, { 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 { 1228159, 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 { 50897, 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 { "10169797 241 18047211896868913115", "10305334 12 15820683898164907122", "10928967 22 17969807305081883659", "11049842 53 16888932094078884077", "11578080 2 16556203494303787321", "12202916 173 17981574153736129821", "12623949 98 17910702039744562031", "131258 38 17750215032846646946", "14856354 85 17687440405782930322", "14955137 171 18343587343521499432", "15320294 125 17389649801158660659", "15324884 4 17701826488101414021", "15420108 30 17266947979700914919", "17809404 112 17988353764012970775", "19611394 137 18410855443602401498", "21033648 29 17345456103537588441", "21703447 108 18117265072682306881", "22182313 1 17627499441850233844", "2260408 40 17274002210039183427", "24893989 43 17256840182683510563", "25222932 49 18335420235405940866", "25223398 141 17458891645224387061", "469060 322 17268297879665013972", "484985 159 15875013031752728218", "613672 6 18270960138030605829", "6823239 73 18270421415766148863", "9658208 31 16905815090718822904" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 73158, 10, -2 }, { 105, 10, -1 }, { 559, 10, -2 }, { 371, 10, -2 }, { 143, 10, -1 }, { 418, 10, -2 }, { 118, 10, -2 }, { -899, 10, -2 }, { -661, 10, -2 }, { 175, 10, -2 }, { -1, 10, 0 }, { -576, 10, -2 }, { -469, 10, -2 }, { 281, 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 { 1636473, 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 { 3902, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 68, 29, 2, 48, 81, 82, 25, 52, 35, 60, 32, 72, 51, 75, 41, 16, 69, 27, 45, 8, 53, 24, 21, 70, 43, 57, 62, 67, 46, 19, 66, 30, 76, 34, 3, 36, 74, 5, 73, 15, 87, 31, 55, 38, 65, 47, 64, 83, 17, 14, 26, 33, 59, 20, 63, 77, 10, 28, 22, 23, 7, 61, 71, 78, 11, 58, 6, 49, 4, 79, 84, 86, 50, 56, 13, 85, 9, 12, 80, 37, 54, 39, 44, 18, 42, 40 } } } } }, 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 { "59", "1 -0.19", "10 0.54", "11 0.08", "12 -0.05", "13 -0.15", "14 -0.24", "16 0.05", "17 -0.15", "18 -0.14", "19 -0.14", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.81", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.19", "37 -0.15", "38 0.1", "39 0.1", "4 -0.57", "40 0.1", "41 0.1", "42 0.1", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.05", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.19", "60 0.15", "61 0.15", "62 0.15", "63 0.5", "7 -0.2", "8 -0.2", "9 0.38" } }, { 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 { 86, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "3 3 4 25 anion", "5 5 12 13 14 15 rings", "6 11 16 17 20 23 24 rings", "6 13 15 21 22 26 27 rings", "6 18 28 29 32 33 36 rings", "6 19 30 31 34 35 37 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }