PC-Compounds ::= { { id { id cid 60194065 }, 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 }, 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, 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, 3, 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, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 33, 33, 33 }, aid2 { 16, 19, 26, 63, 32, 33, 9, 10, 16, 11, 14, 19, 13, 20, 29, 9, 10, 11, 12, 34, 35, 36, 37, 38, 39, 13, 15, 14, 26, 40, 20, 28, 17, 24, 25, 41, 21, 22, 23, 42, 21, 30, 43, 44, 23, 45, 46, 47, 48, 27, 49, 50, 27, 51, 52, 53, 54, 55, 56, 31, 57, 58, 59, 60, 32, 61, 32, 62, 64, 65, 66 }, order { double, double, 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, 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, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 26, bottom 13, below 40, 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 }, conformers { { x { { 26205, 10, -4 }, { -34377, 10, -4 }, { -42152, 10, -4 }, { 38698, 10, -4 }, { 15556, 10, -4 }, { -23334, 10, -4 }, { -4906, 10, -4 }, { 802, 10, -4 }, { 12877, 10, -4 }, { 3329, 10, -4 }, { -12353, 10, -4 }, { 2366, 10, -4 }, { -8831, 10, -4 }, { -2288, 10, -3 }, { 13532, 10, -4 }, { 25965, 10, -4 }, { 37222, 10, -4 }, { -54858, 10, -4 }, { -3373, 10, -3 }, { 8659, 10, -4 }, { -44647, 10, -4 }, { -68488, 10, -4 }, { -66679, 10, -4 }, { 48187, 10, -4 }, { 34031, 10, -4 }, { -28011, 10, -4 }, { 48579, 10, -4 }, { 27239, 10, -4 }, { -13645, 10, -4 }, { 16856, 10, -4 }, { 35533, 10, -4 }, { 30405, 10, -4 }, { 32848, 10, -4 }, { 10403, 10, -4 }, { 209, 10, -2 }, { 5065, 10, -4 }, { -3711, 10, -4 }, { -14291, 10, -4 }, { -11923, 10, -4 }, { -29184, 10, -4 }, { 41704, 10, -4 }, { -50733, 10, -4 }, { -49313, 10, -4 }, { -40199, 10, -4 }, { -73447, 10, -4 }, { -70659, 10, -4 }, { -67654, 10, -4 }, { -70386, 10, -4 }, { 57448, 10, -4 }, { 44879, 10, -4 }, { 26516, 10, -4 }, { 31505, 10, -4 }, { -24959, 10, -4 }, { -24572, 10, -4 }, { 55686, 10, -4 }, { 50071, 10, -4 }, { 31516, 10, -4 }, { -124, 10, -2 }, { -24046, 10, -4 }, { -10872, 10, -4 }, { 12363, 10, -4 }, { 46096, 10, -4 }, { -45236, 10, -4 }, { 4086, 10, -3 }, { 28851, 10, -4 }, { 25387, 10, -4 } }, y { { 32002, 10, -4 }, { 24417, 10, -4 }, { -13826, 10, -4 }, { -4694, 10, -3 }, { 21668, 10, -4 }, { 514, 10, -3 }, { -27122, 10, -4 }, { 9193, 10, -4 }, { 16772, 10, -4 }, { 16639, 10, -4 }, { 12846, 10, -4 }, { -6263, 10, -4 }, { -14138, 10, -4 }, { -9704, 10, -4 }, { -145, 10, -2 }, { 28732, 10, -4 }, { 32211, 10, -4 }, { 12435, 10, -4 }, { 12115, 10, -4 }, { -27641, 10, -4 }, { 382, 10, -3 }, { 6813, 10, -4 }, { 17105, 10, -4 }, { 41927, 10, -4 }, { 42514, 10, -4 }, { -14016, 10, -4 }, { 47442, 10, -4 }, { -12447, 10, -4 }, { -38673, 10, -4 }, { -38729, 10, -4 }, { -23455, 10, -4 }, { -36393, 10, -4 }, { -59943, 10, -4 }, { 24852, 10, -4 }, { 10726, 10, -4 }, { 10424, 10, -4 }, { 24641, 10, -4 }, { 23608, 10, -4 }, { 10241, 10, -4 }, { -14122, 10, -4 }, { 23042, 10, -4 }, { 19011, 10, -4 }, { -2548, 10, -4 }, { -2527, 10, -4 }, { 9893, 10, -4 }, { -3349, 10, -4 }, { 1386, 10, -3 }, { 27105, 10, -4 }, { 37289, 10, -4 }, { 49298, 10, -4 }, { 49988, 10, -4 }, { 38416, 10, -4 }, { -24195, 10, -4 }, { -7403, 10, -4 }, { 42249, 10, -4 }, { 58226, 10, -4 }, { -2474, 10, -4 }, { -43739, 10, -4 }, { -35708, 10, -4 }, { -45329, 10, -4 }, { -48575, 10, -4 }, { -21789, 10, -4 }, { -16563, 10, -4 }, { -67111, 10, -4 }, { -62437, 10, -4 }, { -61124, 10, -4 } }, z { { 20397, 10, -4 }, { 1627, 10, -4 }, { -20229, 10, -4 }, { 7066, 10, -4 }, { 2995, 10, -4 }, { -5325, 10, -4 }, { -272, 10, -3 }, { -4407, 10, -4 }, { -10376, 10, -4 }, { 894, 10, -3 }, { -11534, 10, -4 }, { -3198, 10, -4 }, { -4399, 10, -4 }, { -6759, 10, -4 }, { -366, 10, -4 }, { 8481, 10, -4 }, { -1423, 10, -4 }, { 13733, 10, -4 }, { 926, 10, -4 }, { -233, 10, -4 }, { 7218, 10, -4 }, { 16526, 10, -4 }, { 5758, 10, -4 }, { 3413, 10, -4 }, { -12456, 10, -4 }, { -2049, 10, -3 }, { -10991, 10, -4 }, { 224, 10, -3 }, { -2861, 10, -4 }, { 2209, 10, -4 }, { 4697, 10, -4 }, { 4654, 10, -4 }, { 6887, 10, -4 }, { -17339, 10, -4 }, { -14666, 10, -4 }, { 17773, 10, -4 }, { 1142, 10, -3 }, { -10923, 10, -4 }, { -2217, 10, -3 }, { 994, 10, -4 }, { -5559, 10, -4 }, { 21296, 10, -4 }, { -314, 10, -4 }, { 1496, 10, -3 }, { 25651, 10, -4 }, { 13472, 10, -4 }, { -4529, 10, -4 }, { 7654, 10, -4 }, { 691, 10, -3 }, { 10822, 10, -4 }, { -9657, 10, -4 }, { -22269, 10, -4 }, { -23078, 10, -4 }, { -28505, 10, -4 }, { -17523, 10, -4 }, { -11927, 10, -4 }, { 2398, 10, -4 }, { -12463, 10, -4 }, { -1453, 10, -4 }, { 5356, 10, -4 }, { 2083, 10, -4 }, { 6667, 10, -4 }, { -29034, 10, -4 }, { 8972, 10, -4 }, { -3002, 10, -4 }, { 14819, 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 "03967D1100000001" }, { 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 { 939677, 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 { 56008, 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 { "10169797 241 18121251803514815251", "10190108 129 17979646955166791411", "10411042 1 17905048049726955010", "107951 10 18125172777505361404", "1100329 8 18342458118866689202", "11136131 41 18262517108236605539", "11297750 10 17752206085406684061", "11445158 3 18268705018243910597", "12977781 61 17751669687067109931", "13140716 1 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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 { 1, 27, 12, 25, 24, 28, 19, 9, 30, 23, 29, 6, 3, 32, 17, 14, 11, 33, 22, 15, 16, 26, 4, 31, 7, 5, 18, 10, 2, 20, 13, 21, 8 } } } } }, 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 { "38", "1 -0.57", "10 0.22", "11 0.3", "12 -0.16", "13 -0.33", "14 0.48", "16 0.58", "17 0.05", "18 -0.19", "19 0.57", "2 -0.57", "20 -0.15", "21 0.16", "22 -0.2", "23 -0.2", "26 0.28", "28 -0.15", "29 0.26", "3 -0.68", "30 -0.15", "31 -0.15", "32 0.08", "33 0.28", "4 -0.36", "42 0.1", "45 0.1", "46 0.1", "47 0.1", "48 0.1", "5 -0.51", "57 0.15", "6 -0.66", "61 0.15", "62 0.15", "63 0.4", "7 0.05", "8 0.16", "9 0.22" } }, { 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 { 96, 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 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 7 cation", "4 17 24 25 27 rings", "4 5 8 9 10 rings", "5 7 12 13 15 20 rings", "6 15 20 28 30 31 32 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }