PC-Compounds ::= { { id { id cid 59653981 }, 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 }, element { o, o, o, o, o, 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, 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, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 32, 32, 33 }, aid2 { 14, 41, 15, 42, 17, 43, 19, 20, 51, 23, 52, 22, 30, 57, 31, 16, 28, 29, 31, 55, 56, 14, 15, 16, 34, 14, 17, 18, 35, 36, 19, 20, 22, 37, 21, 25, 19, 23, 24, 26, 27, 24, 26, 31, 38, 39, 40, 30, 32, 44, 45, 46, 47, 48, 49, 50, 33, 33, 53, 54 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 14, top 15, bottom 16, below 34, parity any, type tetrahedral }, tetrahedral { center 13, above 14, top 17, bottom 18, below 35, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 13, below 36, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 12, bottom 19, below 20, parity any, type tetrahedral }, tetrahedral { center 16, above 10, top 12, bottom 22, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 13, bottom 21, below 25, 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 }, conformers { { x { { 686, 10, -4 }, { -25425, 10, -4 }, { 31372, 10, -4 }, { -1347, 10, -4 }, { -14089, 10, -4 }, { 18885, 10, -4 }, { -33244, 10, -4 }, { 36018, 10, -4 }, { -35844, 10, -4 }, { -40201, 10, -4 }, { -12899, 10, -4 }, { -1543, 10, -3 }, { 9854, 10, -4 }, { -198, 10, -3 }, { -15252, 10, -4 }, { -27297, 10, -4 }, { 23897, 10, -4 }, { 10144, 10, -4 }, { -2069, 10, -4 }, { -17791, 10, -4 }, { 3183, 10, -3 }, { -2815, 10, -3 }, { 1948, 10, -3 }, { -23296, 10, -4 }, { 22789, 10, -4 }, { 2993, 10, -3 }, { 41595, 10, -4 }, { -50997, 10, -4 }, { -40213, 10, -4 }, { 37589, 10, -4 }, { -24829, 10, -4 }, { 49152, 10, -4 }, { 4713, 10, -3 }, { -16314, 10, -4 }, { 7347, 10, -4 }, { -3018, 10, -4 }, { -25789, 10, -4 }, { 1639, 10, -3 }, { 18767, 10, -4 }, { 32523, 10, -4 }, { 8198, 10, -4 }, { -26078, 10, -4 }, { 27013, 10, -4 }, { 4357, 10, -3 }, { -49093, 10, -4 }, { -5321, 10, -3 }, { -60406, 10, -4 }, { -34498, 10, -4 }, { -36635, 10, -4 }, { -50382, 10, -4 }, { -12993, 10, -4 }, { 11745, 10, -4 }, { 56609, 10, -4 }, { 53042, 10, -4 }, { -3962, 10, -4 }, { -12615, 10, -4 }, { 42195, 10, -4 } }, y { { -3719, 10, -4 }, { -7442, 10, -4 }, { -27365, 10, -4 }, { -3936, 10, -4 }, { 19782, 10, -4 }, { 14036, 10, -4 }, { 6189, 10, -4 }, { 27045, 10, -4 }, { 32837, 10, -4 }, { -1453, 10, -3 }, { 34774, 10, -4 }, { -13998, 10, -4 }, { -17501, 10, -4 }, { -15109, 10, -4 }, { -3781, 10, -4 }, { -11368, 10, -4 }, { -20126, 10, -4 }, { -5928, 10, -4 }, { -4648, 10, -4 }, { 10543, 10, -4 }, { -7353, 10, -4 }, { 3169, 10, -4 }, { 3685, 10, -4 }, { 1391, 10, -3 }, { -29715, 10, -4 }, { 3955, 10, -4 }, { -6774, 10, -4 }, { -12565, 10, -4 }, { -28256, 10, -4 }, { 15518, 10, -4 }, { 28028, 10, -4 }, { 4749, 10, -4 }, { 15894, 10, -4 }, { -23969, 10, -4 }, { -26449, 10, -4 }, { -23652, 10, -4 }, { -1737, 10, -3 }, { -38278, 10, -4 }, { -24839, 10, -4 }, { -34059, 10, -4 }, { -5789, 10, -4 }, { -523, 10, -4 }, { -35934, 10, -4 }, { -15318, 10, -4 }, { -17512, 10, -4 }, { -198, 10, -3 }, { -16635, 10, -4 }, { -29431, 10, -4 }, { -35455, 10, -4 }, { -31289, 10, -4 }, { 15298, 10, -4 }, { 12437, 10, -4 }, { 4986, 10, -4 }, { 24831, 10, -4 }, { 30375, 10, -4 }, { 44577, 10, -4 }, { 3382, 10, -3 } }, z { { 15094, 10, -4 }, { -22035, 10, -4 }, { -6359, 10, -4 }, { -32752, 10, -4 }, { -17989, 10, -4 }, { -21591, 10, -4 }, { 23564, 10, -4 }, { -6808, 10, -4 }, { 9833, 10, -4 }, { 2395, 10, -4 }, { 8123, 10, -4 }, { -967, 10, -4 }, { -2613, 10, -4 }, { 6996, 10, -4 }, { -12655, 10, -4 }, { 8503, 10, -4 }, { 3679, 10, -4 }, { -12173, 10, -4 }, { -20517, 10, -4 }, { -8346, 10, -4 }, { 6332, 10, -4 }, { 12755, 10, -4 }, { -12474, 10, -4 }, { 3498, 10, -4 }, { 15654, 10, -4 }, { -1992, 10, -4 }, { 16457, 10, -4 }, { 12042, 10, -4 }, { -2614, 10, -4 }, { 387, 10, -4 }, { 7462, 10, -4 }, { 1856, 10, -3 }, { 10552, 10, -4 }, { -5437, 10, -4 }, { -8524, 10, -4 }, { 13791, 10, -4 }, { 17593, 10, -4 }, { 132, 10, -2 }, { 24584, 10, -4 }, { 18223, 10, -4 }, { 20888, 10, -4 }, { -28833, 10, -4 }, { -7825, 10, -4 }, { 22863, 10, -4 }, { 21637, 10, -4 }, { 1371, 10, -3 }, { 8124, 10, -4 }, { -11857, 10, -4 }, { 4841, 10, -4 }, { -5414, 10, -4 }, { -2653, 10, -3 }, { -27969, 10, -4 }, { 26452, 10, -4 }, { 12375, 10, -4 }, { 6149, 10, -4 }, { 10731, 10, -4 }, { -3568, 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 "038E3F5D00000002" }, { 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 { 1175071, 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 { 91497, 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 { "10369192 42 16342860005137776184", "10863032 1 18339645529446812535", "11578080 2 17967807237459078189", "11595378 159 18059855103376563106", "11640471 11 17916848154771273796", "12363563 72 15285357331744637558", "12403814 3 17846492673357804191", "12422481 6 17679892335630567361", "12633257 1 17968934176626537320", "12788726 201 18195542594918569992", "12892183 10 18411415090383236242", "13140716 1 18192988219248890922", "13224815 77 18272086097824027306", "133893 2 16082524186994565831", "13583140 156 18059848416181250130", "14081887 123 18412554206009982681", "14178342 30 18261109621757189834", "14223421 5 18260824865435852262", "14289901 80 18410015420365226107", "14341114 328 18269563886700509499", "14787075 74 18119526789195819167", "17349148 13 17895475937428412667", "17974551 9 17683540432609617384", "19315092 285 17532626083713404570", "20691752 17 16805616819490903738", "21033648 29 17244141523124055221", "21756936 100 18198624531282016040", "22907989 373 16414042305840816357", "23227448 37 18341328877665214105", "23559900 14 17984444974243088191", "3380486 77 15791733031003221170", "3797600 57 18201726197057859328", "392239 28 18337953527091148843", "469060 322 17345175882843854229", "5081480 168 16700076850446478908", "57527293 21 17704081689940959071", "57527585 21 16343142416343894561", "6287921 2 18410022009177575126", "7097593 13 18118124658451581594" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61634, 10, -2 }, { 88, 10, -1 }, { 336, 10, -2 }, { 222, 10, -2 }, { 201, 10, -2 }, { 128, 10, -2 }, { -102, 10, -2 }, { 2, 10, -1 }, { 464, 10, -2 }, { -101, 10, -2 }, { 8, 10, -1 }, { -19, 10, -2 }, { 17, 10, -2 }, { -86, 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 { 1366287, 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 { 3226, 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, 3, 16, 33, 12, 28, 41, 32, 26, 21, 24, 6, 36, 44, 1, 20, 48, 37, 31, 7, 27, 18, 38, 11, 30, 10, 23, 9, 4, 42, 22, 46, 43, 8, 25, 29, 19, 5, 49, 14, 45, 35, 17, 51, 39, 15, 47, 50, 40, 13, 34 } } } } }, 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 { "42", "1 -0.68", "10 -0.81", "11 -0.8", "13 0.14", "14 0.28", "15 0.48", "16 0.33", "17 0.42", "18 -0.12", "19 0.49", "2 -0.68", "20 -0.06", "21 -0.14", "22 0.49", "23 0.05", "24 0.03", "26 0.03", "27 -0.15", "28 0.27", "29 0.27", "3 -0.68", "30 0.08", "31 0.62", "32 -0.15", "33 -0.15", "4 -0.57", "41 0.4", "42 0.4", "43 0.4", "44 0.15", "5 -0.53", "51 0.45", "52 0.45", "53 0.15", "54 0.15", "55 0.37", "56 0.37", "57 0.45", "6 -0.53", "7 -0.57", "8 -0.53", "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 { 26, 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 { "18", "1 1 acceptor", "1 1 donor", "1 10 cation", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "6 12 13 14 15 18 19 rings", "6 12 15 16 20 22 24 rings", "6 13 17 18 21 23 26 rings", "6 21 26 27 30 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 6, atom-chiral-def 1, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 168 } } }