PC-Compounds ::= { { id { id cid 69124194 }, 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 }, element { 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, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30 }, aid2 { 12, 15, 16, 21, 23, 20, 29, 7, 8, 11, 14, 16, 9, 31, 32, 10, 33, 34, 10, 35, 36, 37, 38, 12, 39, 40, 13, 14, 41, 42, 15, 43, 17, 18, 19, 20, 44, 22, 45, 21, 22, 46, 24, 47, 48, 25, 26, 27, 49, 28, 50, 30, 51, 30, 52, 53, 54, 55, 56 }, order { double, single, single, single, single, single, 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, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -45169, 10, -4 }, { -14305, 10, -4 }, { 45954, 10, -4 }, { 3024, 10, -3 }, { -7179, 10, -3 }, { -18601, 10, -4 }, { -78861, 10, -4 }, { -823, 10, -2 }, { -8964, 10, -3 }, { -91875, 10, -4 }, { -6332, 10, -3 }, { -5017, 10, -3 }, { -43569, 10, -4 }, { -30328, 10, -4 }, { -27764, 10, -4 }, { -9527, 10, -4 }, { 4731, 10, -4 }, { 1069, 10, -3 }, { 12618, 10, -4 }, { 24535, 10, -4 }, { 32422, 10, -4 }, { 26463, 10, -4 }, { 51824, 10, -4 }, { 64376, 10, -4 }, { 63833, 10, -4 }, { 76588, 10, -4 }, { 75502, 10, -4 }, { 88257, 10, -4 }, { 21473, 10, -4 }, { 87714, 10, -4 }, { -72316, 10, -4 }, { -83577, 10, -4 }, { -87463, 10, -4 }, { -78429, 10, -4 }, { -9883, 10, -3 }, { -86253, 10, -4 }, { -89534, 10, -4 }, { -102261, 10, -4 }, { -68175, 10, -4 }, { -60683, 10, -4 }, { -50412, 10, -4 }, { -42059, 10, -4 }, { -33728, 10, -4 }, { 4141, 10, -4 }, { 836, 10, -3 }, { 32487, 10, -4 }, { 44912, 10, -4 }, { 54111, 10, -4 }, { 54373, 10, -4 }, { 77137, 10, -4 }, { 7508, 10, -3 }, { 97764, 10, -4 }, { 27701, 10, -4 }, { 16261, 10, -4 }, { 14587, 10, -4 }, { 96799, 10, -4 } }, y { { 6278, 10, -4 }, { -23981, 10, -4 }, { -7467, 10, -4 }, { 878, 10, -3 }, { 11526, 10, -4 }, { -7551, 10, -4 }, { 447, 10, -4 }, { 20694, 10, -4 }, { 7508, 10, -4 }, { 20829, 10, -4 }, { 7098, 10, -4 }, { 1931, 10, -4 }, { -903, 10, -3 }, { -13549, 10, -4 }, { -23531, 10, -4 }, { -14113, 10, -4 }, { -12376, 10, -4 }, { -2542, 10, -4 }, { -20528, 10, -4 }, { -859, 10, -4 }, { -901, 10, -3 }, { -18843, 10, -4 }, { -4243, 10, -4 }, { 3645, 10, -4 }, { 17564, 10, -4 }, { -2943, 10, -4 }, { 24893, 10, -4 }, { 4387, 10, -4 }, { 16682, 10, -4 }, { 18306, 10, -4 }, { -5531, 10, -4 }, { -6215, 10, -4 }, { 16929, 10, -4 }, { 30702, 10, -4 }, { 158, 10, -3 }, { 9302, 10, -4 }, { 29093, 10, -4 }, { 21999, 10, -4 }, { -557, 10, -4 }, { 15494, 10, -4 }, { -17575, 10, -4 }, { -5249, 10, -4 }, { -30643, 10, -4 }, { 3548, 10, -4 }, { -28311, 10, -4 }, { -25323, 10, -4 }, { 1575, 10, -4 }, { -13515, 10, -4 }, { 22807, 10, -4 }, { -13784, 10, -4 }, { 35731, 10, -4 }, { -743, 10, -4 }, { 23819, 10, -4 }, { 10614, 10, -4 }, { 22574, 10, -4 }, { 24013, 10, -4 } }, z { { -7237, 10, -4 }, { -5351, 10, -4 }, { 1739, 10, -4 }, { 17917, 10, -4 }, { -2298, 10, -4 }, { 9585, 10, -4 }, { -8716, 10, -4 }, { 2109, 10, -4 }, { -16809, 10, -4 }, { -9716, 10, -4 }, { 8677, 10, -4 }, { 3135, 10, -4 }, { 11338, 10, -4 }, { 5766, 10, -4 }, { -3303, 10, -4 }, { 2714, 10, -4 }, { 2489, 10, -4 }, { 10385, 10, -4 }, { -5629, 10, -4 }, { 10164, 10, -4 }, { 2045, 10, -4 }, { -5853, 10, -4 }, { -10855, 10, -4 }, { -8533, 10, -4 }, { -7799, 10, -4 }, { -7106, 10, -4 }, { -5636, 10, -4 }, { -4942, 10, -4 }, { 25926, 10, -4 }, { -4207, 10, -4 }, { -15138, 10, -4 }, { -1377, 10, -4 }, { 11034, 10, -4 }, { 4267, 10, -4 }, { -1729, 10, -3 }, { -27081, 10, -4 }, { -16528, 10, -4 }, { -646, 10, -3 }, { 14835, 10, -4 }, { 15227, 10, -4 }, { 11796, 10, -4 }, { 2151, 10, -3 }, { -8818, 10, -4 }, { 1653, 10, -3 }, { -1191, 10, -3 }, { -12162, 10, -4 }, { -17106, 10, -4 }, { -16251, 10, -4 }, { -8868, 10, -4 }, { -7638, 10, -4 }, { -5057, 10, -4 }, { -3824, 10, -4 }, { 31422, 10, -4 }, { 33409, 10, -4 }, { 19774, 10, -4 }, { -2519, 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 "041EC0620000000A" }, { 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 { 780159, 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 { 40602, 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 17167579376191495335", "10429389 143 17530958044219714677", "10533779 47 14274015455907325329", "10625338 86 18040723567653599193", "10816530 90 18342171211548108344", "11135609 127 18130785716320920320", "11386260 185 16988836219975986256", "11411753 3 17701247272801180138", "11456790 92 13767929022163234981", "11607047 141 17241037683903960322", "11607047 74 12534472723661471794", "12047536 79 15503480549487987627", "12120059 9 15985107397604543046", "12838862 33 17846493739005709034", "13383668 254 16153985863248225343", "13530399 1 17531540896888569180", "13540713 4 12613847481371490890", "13668630 136 12967131592593306411", "14251757 52 18040715870175489920", "14251920 17 18187363213527206549", "14344974 52 18408322216431237255", "14931854 50 17846785078941855185", "15064981 194 17988930028813311587", "15183329 4 17775007872963975866", "15347590 135 12973879303890298724", "15350500 55 18113899343193732047", "15461852 350 18201998863658351135", "15510800 12 11167941398576555365", "15840311 113 18113621166899987830", "16728433 281 18200316503552135577", "17134984 74 12751245775231624916", "1754911 235 18342176661254458037", "17852330 53 14274277156454191204", "1818759 1 11095884873621129765", "18335252 114 18343866624028280740", "18643901 69 12895072916819562915", "19841028 212 12103026491194215028", "2026 5 11455903442024662132", "20505436 4 18113330916794077387", "20982279 24 11671786022078080653", "21150785 3 16774081764901368374", "21344244 246 14261365613099481996", "21867018 265 17632291311777775903", "23559900 14 17274541052937512218", "23576562 1 17845648299582437573", "24771293 8 18187365403374919845", "249057 3 16486968514227996751", "306946 40 17022893537871445925", "335352 9 17917711305437316410", "3711267 37 18187660093154194901", "3918712 181 18041554720982429405", "4093350 32 16950558866634390490", "465052 167 8502381006121495554", "54039377 194 10519984863953199849", "6328613 192 18341620334340956536", "636775 72 18187647960715453053", "636775 8 10519989270600311936", "9953998 17 15502378941704889083", "9995097 26 12319734774093112958" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58395, 10, -2 }, { 3185, 10, -2 }, { 246, 10, -2 }, { 145, 10, -2 }, { 1699, 10, -2 }, { 12, 10, -2 }, { -62, 10, -2 }, { 2667, 10, -2 }, { 1398, 10, -2 }, { 13, 10, -2 }, { 3, 10, -1 }, { 28, 10, -2 }, { 52, 10, -2 }, { 81, 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 { 125573, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3238, 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 { 10, 69, 101, 156, 148, 34, 82, 99, 64, 71, 17, 48, 47, 143, 59, 22, 116, 53, 150, 88, 104, 91, 61, 95, 90, 100, 16, 37, 128, 155, 67, 109, 89, 124, 80, 125, 118, 66, 65, 137, 56, 151, 46, 36, 123, 55, 85, 75, 63, 14, 149, 54, 134, 57, 107, 108, 138, 92, 78, 98, 84, 94, 147, 114, 29, 106, 105, 23, 111, 8, 152, 81, 154, 21, 153, 19, 131, 31, 45, 51, 40, 68, 96, 141, 115, 144, 74, 135, 87, 52, 35, 140, 76, 13, 41, 103, 60, 139, 129, 30, 50, 28, 126, 130, 73, 27, 3, 112, 102, 9, 77, 33, 79, 43, 127, 83, 133, 11, 157, 72, 44, 117, 24, 146, 86, 120, 7, 142, 58, 110, 42, 12, 39, 121, 132, 26, 70, 62, 136, 97, 4, 5, 6, 25, 49, 18, 122, 15, 93, 119, 1, 32, 2, 38, 113, 20, 145 } } } } }, 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 -0.57", "11 0.33", "12 0.45", "13 0.24", "14 0.05", "15 -0.01", "16 0.43", "17 0.05", "18 -0.15", "19 -0.15", "2 -0.28", "20 0.08", "21 0.08", "22 -0.15", "23 0.42", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "30 -0.15", "4 -0.36", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "56 0.15", "6 -0.57", "7 0.27", "8 0.27" } }, { 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 { 1, 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 { "8", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "5 2 6 14 15 16 rings", "5 5 7 8 9 10 rings", "6 17 18 19 20 21 22 rings", "6 24 25 26 27 28 30 rings" } } }, count { heavy-atom 30, 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 3 } } }