PC-Compounds ::= { { id { id cid 51361564 }, 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 { br, s, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33, 33, 34 }, aid2 { 32, 3, 6, 15, 19, 65, 26, 10, 12, 23, 24, 26, 16, 18, 27, 28, 31, 11, 14, 35, 13, 16, 13, 36, 37, 17, 19, 38, 39, 20, 21, 22, 25, 18, 40, 26, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 27, 52, 53, 28, 54, 55, 29, 30, 56, 57, 58, 59, 32, 60, 33, 61, 62, 63, 64, 34, 34, 66, 67 }, order { single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 6, bottom 15, below -1, parity any, type tetrahedral }, tetrahedral { center 10, above 6, top 14, bottom 11, below 35, parity counterclockwise, 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 { { -2239, 10, -3 }, { 47948, 10, -4 }, { 52985, 10, -4 }, { 39029, 10, -4 }, { -28628, 10, -4 }, { 31396, 10, -4 }, { -36757, 10, -4 }, { -14691, 10, -4 }, { -59359, 10, -4 }, { 23145, 10, -4 }, { 9121, 10, -4 }, { 23214, 10, -4 }, { 9174, 10, -4 }, { 25167, 10, -4 }, { 50455, 10, -4 }, { -2906, 10, -4 }, { -2558, 10, -4 }, { -14203, 10, -4 }, { 37869, 10, -4 }, { 39071, 10, -4 }, { 6392, 10, -3 }, { 50417, 10, -4 }, { -4976, 10, -3 }, { -34807, 10, -4 }, { -4096, 10, -4 }, { -27189, 10, -4 }, { -61175, 10, -4 }, { -46573, 10, -4 }, { -11376, 10, -4 }, { 2042, 10, -4 }, { -70484, 10, -4 }, { -1252, 10, -3 }, { 9, 10, -2 }, { -6382, 10, -4 }, { 25918, 10, -4 }, { 23575, 10, -4 }, { 26067, 10, -4 }, { 17053, 10, -4 }, { 24572, 10, -4 }, { -2592, 10, -4 }, { 3753, 10, -3 }, { 46953, 10, -4 }, { 41239, 10, -4 }, { 39039, 10, -4 }, { 29016, 10, -4 }, { 6591, 10, -3 }, { 64177, 10, -4 }, { 72207, 10, -4 }, { 51055, 10, -4 }, { 41704, 10, -4 }, { 59166, 10, -4 }, { -49888, 10, -4 }, { -5099, 10, -3 }, { -25436, 10, -4 }, { -34182, 10, -4 }, { -61643, 10, -4 }, { -70614, 10, -4 }, { -45179, 10, -4 }, { -4648, 10, -3 }, { -16142, 10, -4 }, { 7675, 10, -4 }, { -7997, 10, -3 }, { -71249, 10, -4 }, { -69345, 10, -4 }, { 47086, 10, -4 }, { 5662, 10, -4 }, { -7178, 10, -4 } }, y { { 49086, 10, -4 }, { -8692, 10, -4 }, { -17556, 10, -4 }, { 31054, 10, -4 }, { -29077, 10, -4 }, { -85, 10, -2 }, { -19676, 10, -4 }, { -1516, 10, -4 }, { -9384, 10, -4 }, { 3585, 10, -4 }, { -1562, 10, -4 }, { -20418, 10, -4 }, { -15448, 10, -4 }, { 13717, 10, -4 }, { -1729, 10, -3 }, { 5041, 10, -4 }, { -22601, 10, -4 }, { -15112, 10, -4 }, { 21766, 10, -4 }, { -13401, 10, -4 }, { -12872, 10, -4 }, { -32411, 10, -4 }, { -26284, 10, -4 }, { -11652, 10, -4 }, { 19407, 10, -4 }, { -21861, 10, -4 }, { -16415, 10, -4 }, { -2129, 10, -4 }, { 26105, 10, -4 }, { 26607, 10, -4 }, { -212, 10, -4 }, { 4, 10, 0 }, { 40503, 10, -4 }, { 472, 10, -2 }, { 7795, 10, -4 }, { -28162, 10, -4 }, { -24641, 10, -4 }, { 21032, 10, -4 }, { 9228, 10, -4 }, { -3343, 10, -3 }, { 27364, 10, -4 }, { 15811, 10, -4 }, { -17909, 10, -4 }, { -2677, 10, -4 }, { -17027, 10, -4 }, { -17855, 10, -4 }, { -2055, 10, -4 }, { -15265, 10, -4 }, { -37801, 10, -4 }, { -36268, 10, -4 }, { -35453, 10, -4 }, { -34224, 10, -4 }, { -31071, 10, -4 }, { -6104, 10, -4 }, { -18775, 10, -4 }, { -9255, 10, -4 }, { -21995, 10, -4 }, { 2843, 10, -4 }, { 5652, 10, -4 }, { 2051, 10, -3 }, { 21589, 10, -4 }, { -5685, 10, -4 }, { 753, 10, -3 }, { 4713, 10, -4 }, { 36262, 10, -4 }, { 46106, 10, -4 }, { 5803, 10, -3 } }, z { { -14979, 10, -4 }, { 4163, 10, -4 }, { 15164, 10, -4 }, { -14695, 10, -4 }, { 19777, 10, -4 }, { 2587, 10, -4 }, { -2, 10, -3 }, { 8435, 10, -4 }, { -1429, 10, -3 }, { 5284, 10, -4 }, { 635, 10, -3 }, { 5817, 10, -4 }, { 6643, 10, -4 }, { -5997, 10, -4 }, { -11563, 10, -4 }, { 7326, 10, -4 }, { 7833, 10, -4 }, { 8651, 10, -4 }, { -4007, 10, -4 }, { -21045, 10, -4 }, { -17375, 10, -4 }, { -9123, 10, -4 }, { 885, 10, -4 }, { -12146, 10, -4 }, { 7757, 10, -4 }, { 9919, 10, -4 }, { -1507, 10, -4 }, { -14395, 10, -4 }, { -2079, 10, -4 }, { 18008, 10, -4 }, { -16726, 10, -4 }, { -1663, 10, -4 }, { 18422, 10, -4 }, { 8588, 10, -4 }, { 15037, 10, -4 }, { -1848, 10, -4 }, { 15521, 10, -4 }, { -6309, 10, -4 }, { -15943, 10, -4 }, { 8107, 10, -4 }, { 5397, 10, -4 }, { -4249, 10, -4 }, { -30851, 10, -4 }, { -23097, 10, -4 }, { -18932, 10, -4 }, { -2693, 10, -3 }, { -19157, 10, -4 }, { -10607, 10, -4 }, { -18653, 10, -4 }, { -3864, 10, -4 }, { -3238, 10, -4 }, { -6684, 10, -4 }, { 10655, 10, -4 }, { -12211, 10, -4 }, { -20477, 10, -4 }, { 6807, 10, -4 }, { -16, 10, -2 }, { -24069, 10, -4 }, { -6644, 10, -4 }, { -10107, 10, -4 }, { 25837, 10, -4 }, { -17075, 10, -4 }, { -9006, 10, -4 }, { -26447, 10, -4 }, { -13107, 10, -4 }, { 26414, 10, -4 }, { 9061, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030FB71C00000001" }, { 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 { 1121364, 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 { 55901, 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 { "10675989 125 18334574663835487994", "11115154 58 18201712930605625313", "11331351 85 17703799098256252203", "11991303 11 17904213533143567053", "12788726 201 18264199219366775043", "13140716 1 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"ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1403312, 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 { 3893, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 32, 38, 54, 14, 51, 36, 53, 44, 39, 45, 48, 37, 33, 30, 2, 22, 42, 52, 15, 19, 26, 34, 29, 55, 27, 21, 46, 31, 16, 7, 43, 6, 25, 4, 47, 8, 40, 20, 50, 17, 35, 13, 28, 12, 11, 41, 24, 49, 18, 10, 23, 9, 3, 5 } } } } }, 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 { "35", "1 -0.11", "10 0.41", "11 -0.14", "12 0.41", "13 -0.14", "15 0.19", "16 0.31", "17 -0.15", "18 0.4", "19 0.28", "2 0.37", "23 0.3", "24 0.3", "26 0.54", "27 0.27", "28 0.27", "29 -0.15", "3 -0.5", "30 -0.15", "31 0.27", "32 0.11", "33 -0.15", "34 -0.15", "4 -0.68", "40 0.15", "5 -0.57", "6 -0.6", "60 0.15", "61 0.15", "65 0.4", "66 0.15", "67 0.15", "7 -0.66", "8 -0.62", "9 -0.81" } }, { 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 { 88, 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 { "11", "1 1 hydrophobe", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 8 acceptor", "1 9 cation", "4 15 20 21 22 hydrophobe", "5 6 10 11 12 13 rings", "6 25 29 30 32 33 34 rings", "6 7 9 23 24 27 28 rings", "6 8 11 13 16 17 18 rings" } } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }