PC-Compounds ::= { { id { id cid 72676379 }, 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, 64, 65, 66, 67 }, element { o, o, o, o, n, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 19, 61, 27, 28, 20, 30, 32, 9, 13, 16, 10, 11, 20, 14, 17, 24, 9, 10, 11, 12, 33, 34, 35, 36, 37, 38, 14, 15, 14, 19, 39, 17, 23, 18, 40, 41, 25, 21, 22, 42, 43, 44, 26, 27, 45, 46, 28, 47, 48, 29, 49, 50, 51, 52, 30, 53, 31, 54, 55, 56, 57, 58, 59, 30, 60, 62, 63, 64, 65, 66, 67 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 19, below 39, 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, 64, 65, 66, 67 }, conformers { { x { { 31817, 10, -4 }, { 66662, 10, -4 }, { -23956, 10, -4 }, { -49632, 10, -4 }, { 20779, 10, -4 }, { -15241, 10, -4 }, { -4151, 10, -4 }, { -294, 10, -3 }, { 10869, 10, -4 }, { -13467, 10, -4 }, { -4476, 10, -4 }, { -7285, 10, -4 }, { 16225, 10, -4 }, { 1979, 10, -4 }, { -19505, 10, -4 }, { 25386, 10, -4 }, { -17256, 10, -4 }, { 38832, 10, -4 }, { 18128, 10, -4 }, { -23954, 10, -4 }, { 49525, 10, -4 }, { 43461, 10, -4 }, { -32259, 10, -4 }, { 2035, 10, -4 }, { -27164, 10, -4 }, { -33886, 10, -4 }, { 63169, 10, -4 }, { 57446, 10, -4 }, { -42243, 10, -4 }, { -39717, 10, -4 }, { -42751, 10, -4 }, { -46432, 10, -4 }, { 15072, 10, -4 }, { 9458, 10, -4 }, { -22482, 10, -4 }, { -9657, 10, -4 }, { 3876, 10, -4 }, { -7724, 10, -4 }, { 2237, 10, -3 }, { 18014, 10, -4 }, { 26707, 10, -4 }, { 3805, 10, -3 }, { 12543, 10, -4 }, { 14925, 10, -4 }, { 47078, 10, -4 }, { 50102, 10, -4 }, { 43657, 10, -4 }, { 36451, 10, -4 }, { -34493, 10, -4 }, { 1127, 10, -4 }, { -3173, 10, -4 }, { 12581, 10, -4 }, { -24667, 10, -4 }, { -39967, 10, -4 }, { -28494, 10, -4 }, { 70839, 10, -4 }, { 63371, 10, -4 }, { 60964, 10, -4 }, { 57515, 10, -4 }, { -52063, 10, -4 }, { 329, 10, -2 }, { -36916, 10, -4 }, { -49958, 10, -4 }, { -48399, 10, -4 }, { -55444, 10, -4 }, { -4392, 10, -3 }, { -38636, 10, -4 } }, y { { 17116, 10, -4 }, { -24, 10, -2 }, { -42846, 10, -4 }, { 34006, 10, -4 }, { -4074, 10, -4 }, { -28839, 10, -4 }, { 23477, 10, -4 }, { -13218, 10, -4 }, { -14067, 10, -4 }, { -2226, 10, -3 }, { -21929, 10, -4 }, { 1614, 10, -4 }, { 996, 10, -3 }, { 11571, 10, -4 }, { 7416, 10, -4 }, { -6754, 10, -4 }, { 21246, 10, -4 }, { -56, 10, -4 }, { 14307, 10, -4 }, { -38363, 10, -4 }, { -4976, 10, -4 }, { -2534, 10, -4 }, { 2615, 10, -4 }, { 36561, 10, -4 }, { 30417, 10, -4 }, { -43078, 10, -4 }, { 801, 10, -4 }, { 3104, 10, -4 }, { 11691, 10, -4 }, { 2538, 10, -3 }, { -53789, 10, -4 }, { 47902, 10, -4 }, { -24164, 10, -4 }, { -1275, 10, -3 }, { -17347, 10, -4 }, { -29081, 10, -4 }, { -28589, 10, -4 }, { -168, 10, -2 }, { 16617, 10, -4 }, { -3553, 10, -4 }, { -17566, 10, -4 }, { 10821, 10, -4 }, { 23462, 10, -4 }, { 6753, 10, -4 }, { -2244, 10, -4 }, { -15927, 10, -4 }, { -13338, 10, -4 }, { 1956, 10, -4 }, { -8006, 10, -4 }, { 40612, 10, -4 }, { 42947, 10, -4 }, { 36, 10, -1 }, { 4095, 10, -3 }, { -34577, 10, -4 }, { -47051, 10, -4 }, { -3474, 10, -4 }, { 11681, 10, -4 }, { 498, 10, -4 }, { 14039, 10, -4 }, { 7923, 10, -4 }, { 19952, 10, -4 }, { -62449, 10, -4 }, { -57266, 10, -4 }, { -50034, 10, -4 }, { 53282, 10, -4 }, { 51479, 10, -4 }, { 50241, 10, -4 } }, z { { -27399, 10, -4 }, { 1435, 10, -3 }, { 15093, 10, -4 }, { 10568, 10, -4 }, { -9159, 10, -4 }, { -884, 10, -4 }, { -3967, 10, -4 }, { -681, 10, -3 }, { -13815, 10, -4 }, { -13666, 10, -4 }, { 592, 10, -3 }, { -4781, 10, -4 }, { -1087, 10, -3 }, { -6682, 10, -4 }, { -611, 10, -4 }, { 4453, 10, -4 }, { -244, 10, -4 }, { 7145, 10, -4 }, { -25449, 10, -4 }, { 3639, 10, -4 }, { -2674, 10, -4 }, { 21546, 10, -4 }, { 3012, 10, -4 }, { -3697, 10, -4 }, { 3463, 10, -4 }, { -6642, 10, -4 }, { 888, 10, -4 }, { 23752, 10, -4 }, { 6737, 10, -4 }, { 6943, 10, -4 }, { -745, 10, -4 }, { 10585, 10, -4 }, { -12833, 10, -4 }, { -24617, 10, -4 }, { -17418, 10, -4 }, { -21337, 10, -4 }, { 8283, 10, -4 }, { 1502, 10, -3 }, { -4758, 10, -4 }, { 11922, 10, -4 }, { 5857, 10, -4 }, { 6072, 10, -4 }, { -27683, 10, -4 }, { -3269, 10, -3 }, { -12988, 10, -4 }, { -22, 10, -2 }, { 23466, 10, -4 }, { 28671, 10, -4 }, { 2967, 10, -4 }, { 6419, 10, -4 }, { -10884, 10, -4 }, { -6388, 10, -4 }, { 348, 10, -3 }, { -991, 10, -3 }, { -15306, 10, -4 }, { -5648, 10, -4 }, { -453, 10, -4 }, { 33785, 10, -4 }, { 22963, 10, -4 }, { 9491, 10, -4 }, { -36636, 10, -4 }, { 2566, 10, -4 }, { -8217, 10, -4 }, { 7856, 10, -4 }, { 13709, 10, -4 }, { 541, 10, -4 }, { 17915, 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 "0454F41B00000003" }, { 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 { 842943, 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 { 66151, 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 { "10006869 2 17910396418002595463", "10074138 170 18338499894265699602", "10411042 1 17693116449138939615", "1100329 8 18337107986202989275", "11115154 58 17625217113989173839", "11387372 6 17459751415683089746", "11445158 3 14996584883776762798", "11456790 92 18044944709063723587", "11578080 2 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"22149856 69 17836115307355750377", "23559900 14 16882146346014884055", "23929065 36 18271512195883576739", "244849 19 16772698579505637550", "25147074 1 18041569164619004206", "266924 1 17898021371787779612", "376196 1 17772750464228723327", "3882209 13 18054491776531229567", "394222 165 17679620841440557548", "4058900 60 17984146950361916280", "563151 97 18123174720449769221", "58807428 26 18193835933981423369", "6695519 79 17912392856926565521", "9658208 31 18198636449135488502", "9896288 288 18412256264282413266" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62012, 10, -2 }, { 1151, 10, -2 }, { 636, 10, -2 }, { 182, 10, -2 }, { 1542, 10, -2 }, { 43, 10, -1 }, { 35, 10, -2 }, { -209, 10, -2 }, { -671, 10, -2 }, { -1541, 10, -2 }, { -106, 10, -2 }, { 253, 10, -2 }, { -44, 10, -2 }, { -194, 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 { 133191, 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 { 3442, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 17, 15, 21, 20, 22, 8, 13, 6, 25, 16, 24, 18, 4, 14, 19, 5, 1, 23, 2, 10, 11, 9, 7, 12 } } } } }, 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 { "31", "1 -0.68", "10 0.22", "11 0.22", "12 -0.16", "13 0.45", "14 -0.33", "16 0.27", "17 -0.15", "19 0.28", "2 -0.56", "20 0.57", "23 -0.15", "24 0.26", "25 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isotope-atom 0, covalent-unit 1, tautomers 1 } } }