PC-Compounds ::= { { id { id cid 71267795 }, 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 { o, o, o, o, o, o, n, n, n, n, n, 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, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 21, 21, 21, 22, 23, 23, 24, 24 }, aid2 { 13, 15, 12, 31, 14, 32, 16, 34, 23, 42, 24, 43, 13, 17, 18, 18, 19, 17, 22, 20, 21, 36, 20, 22, 13, 14, 25, 26, 15, 27, 16, 28, 29, 30, 19, 33, 20, 23, 24, 35, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 2, top 14, bottom 13, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 7, bottom 12, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 12, bottom 15, below 27, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 14, bottom 16, below 28, parity clockwise, 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 }, conformers { { x { { -29976, 10, -4 }, { -27227, 10, -4 }, { -54467, 10, -4 }, { -38314, 10, -4 }, { 52753, 10, -4 }, { 53679, 10, -4 }, { -10343, 10, -4 }, { 10254, 10, -4 }, { -5352, 10, -4 }, { 34498, 10, -4 }, { 18611, 10, -4 }, { -33073, 10, -4 }, { -25354, 10, -4 }, { -46546, 10, -4 }, { -42847, 10, -4 }, { -41913, 10, -4 }, { -2001, 10, -4 }, { -2519, 10, -4 }, { 10723, 10, -4 }, { 2126, 10, -3 }, { 4572, 10, -3 }, { 566, 10, -3 }, { 49391, 10, -4 }, { 57384, 10, -4 }, { -33638, 10, -4 }, { -27881, 10, -4 }, { -51963, 10, -4 }, { -49921, 10, -4 }, { -34206, 10, -4 }, { -51502, 10, -4 }, { -19088, 10, -4 }, { -62728, 10, -4 }, { -667, 10, -3 }, { -37788, 10, -4 }, { 43226, 10, -4 }, { 36012, 10, -4 }, { 3906, 10, -4 }, { 41112, 10, -4 }, { 5804, 10, -3 }, { 60165, 10, -4 }, { 66156, 10, -4 }, { 55118, 10, -4 }, { 61346, 10, -4 } }, y { { 4017, 10, -4 }, { -9458, 10, -4 }, { -7337, 10, -4 }, { 28985, 10, -4 }, { 8468, 10, -4 }, { -144, 10, -2 }, { -10315, 10, -4 }, { -18699, 10, -4 }, { 1113, 10, -3 }, { -3113, 10, -4 }, { 13771, 10, -4 }, { -14428, 10, -4 }, { -9458, 10, -4 }, { -7903, 10, -4 }, { 571, 10, -3 }, { 17215, 10, -4 }, { -835, 10, -4 }, { -20852, 10, -4 }, { -6225, 10, -4 }, { 1563, 10, -4 }, { 448, 10, -3 }, { 17737, 10, -4 }, { 1497, 10, -3 }, { -5021, 10, -4 }, { -25329, 10, -4 }, { -15297, 10, -4 }, { -13706, 10, -4 }, { 8456, 10, -4 }, { 15417, 10, -4 }, { 1895, 10, -3 }, { -14524, 10, -4 }, { -2757, 10, -4 }, { -29777, 10, -4 }, { 36173, 10, -4 }, { 9405, 10, -4 }, { -1209, 10, -3 }, { 27558, 10, -4 }, { 21856, 10, -4 }, { 20827, 10, -4 }, { -10656, 10, -4 }, { 501, 10, -4 }, { 15422, 10, -4 }, { -20203, 10, -4 } }, z { { -11269, 10, -4 }, { 15267, 10, -4 }, { 12544, 10, -4 }, { -2068, 10, -4 }, { -17576, 10, -4 }, { 1775, 10, -3 }, { -7689, 10, -4 }, { -9244, 10, -4 }, { 257, 10, -3 }, { 444, 10, -4 }, { 6374, 10, -4 }, { 3267, 10, -4 }, { -8935, 10, -4 }, { 89, 10, -3 }, { -4972, 10, -4 }, { 4953, 10, -4 }, { -2487, 10, -4 }, { -1161, 10, -3 }, { -3544, 10, -4 }, { 1131, 10, -4 }, { 5105, 10, -4 }, { 6761, 10, -4 }, { -537, 10, -3 }, { 7707, 10, -4 }, { 3998, 10, -4 }, { -17877, 10, -4 }, { -669, 10, -3 }, { -12886, 10, -4 }, { 125, 10, -2 }, { 9927, 10, -4 }, { 16882, 10, -4 }, { 10237, 10, -4 }, { -16088, 10, -4 }, { 4459, 10, -4 }, { 14589, 10, -4 }, { -4027, 10, -4 }, { 1102, 10, -3 }, { -7326, 10, -4 }, { -2081, 10, -4 }, { -1267, 10, -4 }, { 11238, 10, -4 }, { -23948, 10, -4 }, { 19198, 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 "043F75D300000001" }, { 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 { 609332, 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 { 97054, 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 18336542828520352867", "11552529 35 17679026138503617394", "12107183 9 17755569448045823504", "12236239 1 18333730217973747336", "12403259 226 17842825892431603659", "12403259 415 17989202676772762921", "12403260 363 18271515520304002999", "12422481 6 18188206477560712676", "12596602 18 17385725820068293897", "12788726 201 18059584598485240448", "12969540 114 16415190166004977844", "13140716 1 17986103234966467874", "13862211 1 18201430402607657206", "14341114 176 17894633685819875435", "14466204 15 18271519810596842136", "14573314 32 15841560682197626636", "14790565 3 18342179990054955144", "15099037 51 18060140985247994166", "15475509 8 17416436262369908508", "15788980 27 18260544528630749578", "15880784 105 15864357990658241589", "1601671 61 18343865506962217892", "17844677 252 16515397448468935532", "19784866 9 18408880720476588490", "200 152 12757142494292346895", "21033648 29 17917698119745403945", "21279426 13 18129386994988886222", "22182313 1 17988093179129330239", "23402539 116 17774991402117583148", "23559900 14 18054792776034025422", "23569943 247 16628863693939190734", "3004659 81 18408604747954084950", "34797466 226 16225768553471735134", "350125 39 18129099103573946407", "4072396 5 18272643528976815502", "5104073 3 18335132094824688176", "5385378 56 17774736263722770887", "7226269 152 17560795537652555320" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43379, 10, -2 }, { 1275, 10, -2 }, { 212, 10, -2 }, { 124, 10, -2 }, { 813, 10, -2 }, { 63, 10, -2 }, { 1, 10, -1 }, { 151, 10, -2 }, { 236, 10, -2 }, { -122, 10, -2 }, { -18, 10, -2 }, { 63, 10, -2 }, { -29, 10, -2 }, { -49, 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 { 923128, 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 { 2375, 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, 50, 14, 23, 46, 63, 49, 70, 62, 30, 51, 42, 79, 71, 77, 16, 29, 74, 31, 65, 64, 38, 44, 76, 34, 69, 72, 37, 48, 45, 24, 78, 6, 39, 68, 60, 66, 15, 26, 43, 27, 75, 54, 32, 25, 10, 36, 8, 17, 59, 61, 58, 21, 73, 20, 28, 12, 56, 55, 35, 5, 41, 18, 22, 67, 57, 47, 13, 52, 40, 53, 7, 11, 19, 33, 9, 4, 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 { "32", "1 -0.56", "10 -0.87", "11 -0.62", "12 0.28", "13 0.54", "14 0.28", "15 0.28", "16 0.28", "17 0.11", "18 0.04", "19 0.23", "2 -0.68", "20 0.41", "21 0.37", "22 0.47", "23 0.28", "24 0.28", "3 -0.68", "31 0.4", "32 0.4", "33 0.15", "34 0.4", "36 0.4", "37 0.15", "4 -0.68", "42 0.4", "43 0.4", "5 -0.68", "6 -0.68", "7 0.05", "8 -0.57", "9 -0.57" } }, { 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 { "19", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "3 7 8 18 cation", "3 7 9 17 cation", "3 9 11 22 cation", "5 1 12 13 14 15 rings", "5 7 8 17 18 19 rings", "6 9 11 17 19 20 22 rings" } } }, count { heavy-atom 24, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }