PC-Compounds ::= { { id { id cid 60388982 }, 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 }, element { s, 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28 }, aid2 { 21, 22, 19, 6, 7, 10, 8, 9, 11, 16, 19, 48, 8, 29, 30, 9, 31, 32, 33, 34, 35, 36, 13, 37, 38, 12, 14, 15, 39, 40, 41, 42, 17, 43, 16, 18, 17, 44, 45, 46, 47, 20, 21, 23, 24, 26, 27, 49, 25, 50, 28, 51, 28, 52, 53, 54, 55, 56, 57, 58, 59 }, order { 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, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 42299, 10, -4 }, { 21886, 10, -4 }, { -6748, 10, -3 }, { -38975, 10, -4 }, { 16652, 10, -4 }, { -59542, 10, -4 }, { -60869, 10, -4 }, { -45531, 10, -4 }, { -46911, 10, -4 }, { -81007, 10, -4 }, { -25038, 10, -4 }, { -18227, 10, -4 }, { -88153, 10, -4 }, { -17959, 10, -4 }, { -4339, 10, -4 }, { 2739, 10, -4 }, { -407, 10, -3 }, { 2694, 10, -4 }, { 25153, 10, -4 }, { 39589, 10, -4 }, { 48113, 10, -4 }, { 46041, 10, -4 }, { 44537, 10, -4 }, { 61585, 10, -4 }, { 58011, 10, -4 }, { 35436, 10, -4 }, { 46834, 10, -4 }, { 66535, 10, -4 }, { -58748, 10, -4 }, { -64017, 10, -4 }, { -6676, 10, -3 }, { -6009, 10, -3 }, { -39764, 10, -4 }, { -46246, 10, -4 }, { -47685, 10, -4 }, { -42193, 10, -4 }, { -80981, 10, -4 }, { -86778, 10, -4 }, { -23709, 10, -4 }, { -87149, 10, -4 }, { -84644, 10, -4 }, { -98857, 10, -4 }, { -22956, 10, -4 }, { 62, 10, -3 }, { 96, 10, -2 }, { 8205, 10, -4 }, { -4334, 10, -4 }, { 21168, 10, -4 }, { 55808, 10, -4 }, { 38001, 10, -4 }, { 68494, 10, -4 }, { 61866, 10, -4 }, { 35378, 10, -4 }, { 37446, 10, -4 }, { 25386, 10, -4 }, { 54645, 10, -4 }, { 49285, 10, -4 }, { 37324, 10, -4 }, { 77033, 10, -4 } }, y { { 15697, 10, -4 }, { -13737, 10, -4 }, { -1183, 10, -4 }, { -102, 10, -3 }, { -5731, 10, -4 }, { 7887, 10, -4 }, { -3066, 10, -4 }, { 2242, 10, -4 }, { -9085, 10, -4 }, { 4059, 10, -4 }, { -2154, 10, -4 }, { 929, 10, -4 }, { 5631, 10, -4 }, { -6408, 10, -4 }, { -241, 10, -4 }, { -4495, 10, -4 }, { -758, 10, -3 }, { 3103, 10, -4 }, { -10126, 10, -4 }, { -10617, 10, -4 }, { 25, 10, -3 }, { 273, 10, -2 }, { -22478, 10, -4 }, { -743, 10, -4 }, { -23471, 10, -4 }, { 2616, 10, -3 }, { 41479, 10, -4 }, { -12604, 10, -4 }, { 17801, 10, -4 }, { 9245, 10, -4 }, { -9877, 10, -4 }, { 6478, 10, -4 }, { 9772, 10, -4 }, { -6753, 10, -4 }, { -19338, 10, -4 }, { -9699, 10, -4 }, { 13657, 10, -4 }, { -3009, 10, -4 }, { 4386, 10, -4 }, { -3318, 10, -4 }, { 14323, 10, -4 }, { 7181, 10, -4 }, { -9021, 10, -4 }, { -10907, 10, -4 }, { 11466, 10, -4 }, { -558, 10, -3 }, { 6092, 10, -4 }, { -3276, 10, -4 }, { 24985, 10, -4 }, { -31021, 10, -4 }, { 7507, 10, -4 }, { -32708, 10, -4 }, { 16206, 10, -4 }, { 33339, 10, -4 }, { 28273, 10, -4 }, { 42355, 10, -4 }, { 48565, 10, -4 }, { 44675, 10, -4 }, { -13392, 10, -4 } }, z { { 12627, 10, -4 }, { 18534, 10, -4 }, { 834, 10, -4 }, { -1009, 10, -4 }, { -2942, 10, -4 }, { 9212, 10, -4 }, { -1214, 10, -3 }, { 11694, 10, -4 }, { -10367, 10, -4 }, { -1015, 10, -4 }, { -1535, 10, -4 }, { -13311, 10, -4 }, { 123, 10, -2 }, { 9707, 10, -4 }, { -13846, 10, -4 }, { -2604, 10, -4 }, { 9173, 10, -4 }, { -26599, 10, -4 }, { 7278, 10, -4 }, { 3768, 10, -4 }, { 5715, 10, -4 }, { -8, 10, -2 }, { -1654, 10, -4 }, { 2242, 10, -4 }, { -5129, 10, -4 }, { -11685, 10, -4 }, { 4731, 10, -4 }, { -318, 10, -3 }, { 4549, 10, -4 }, { 19108, 10, -4 }, { -18401, 10, -4 }, { -17524, 10, -4 }, { 17211, 10, -4 }, { 17945, 10, -4 }, { -652, 10, -3 }, { -20241, 10, -4 }, { -6334, 10, -4 }, { -7105, 10, -4 }, { -22045, 10, -4 }, { 18536, 10, -4 }, { 17943, 10, -4 }, { 10531, 10, -4 }, { 18993, 10, -4 }, { 18316, 10, -4 }, { -25104, 10, -4 }, { -3036, 10, -3 }, { -34455, 10, -4 }, { -1171, 10, -3 }, { -5163, 10, -4 }, { -3223, 10, -4 }, { 3793, 10, -4 }, { -9343, 10, -4 }, { -16248, 10, -4 }, { -19717, 10, -4 }, { -7855, 10, -4 }, { 12365, 10, -4 }, { -3261, 10, -4 }, { 9144, 10, -4 }, { -5853, 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 "0399767600000001" }, { 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 { 932285, 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 { 40598, 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 { "10165383 225 17894353298577744574", "10299344 5 17918272030830059599", "10906281 52 17489602181703713907", "11719270 70 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"23522609 53 17559976440334868601", "23559900 14 17603591850199531518", "24771750 20 15431474769318906383", "249057 25 17846508010443542769", "249057 3 18342458141080400230", "255183 451 17914624856867877142", "3004659 81 17632294558546515690", "335352 9 16081094779947180779", "34797466 226 18411136935200038927", "394071 54 17968373554334790132", "397830 11 18042414697708824891", "4073 2 18337952397589336971", "4093350 32 18410576197070177598", "4325135 7 17703790297847156651", "44555599 121 18130796637795078753", "57828716 16 17488735804662957135", "59755656 520 17346586466379675495", "68570916 9 18270960271411923663" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55926, 10, -2 }, { 2199, 10, -2 }, { 259, 10, -2 }, { 158, 10, -2 }, { 3519, 10, -2 }, { 282, 10, -2 }, { 54, 10, -2 }, { 214, 10, -2 }, { -382, 10, -2 }, { -768, 10, -2 }, { -3, 10, -2 }, { 67, 10, -2 }, { 1, 10, -1 }, { -54, 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 { 1156567, 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 { 323, 10, 0 } } } } }, 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, 33, 71, 43, 110, 75, 60, 94, 39, 59, 24, 74, 61, 25, 48, 108, 83, 56, 16, 109, 101, 72, 104, 105, 67, 37, 87, 47, 5, 80, 90, 86, 54, 68, 18, 88, 98, 64, 89, 27, 51, 106, 49, 100, 63, 79, 17, 82, 103, 22, 29, 102, 81, 66, 70, 26, 12, 62, 32, 31, 96, 21, 8, 15, 95, 76, 40, 7, 53, 50, 42, 55, 44, 45, 3, 92, 30, 41, 34, 4, 19, 46, 69, 9, 91, 20, 35, 93, 99, 14, 36, 107, 52, 78, 2, 23, 84, 11, 13, 38, 28, 97, 85, 77, 58, 6, 57, 10, 65, 73 } } } } }, 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 { "33", "1 -0.33", "10 0.27", "11 0.1", "12 -0.15", "14 -0.15", "15 -0.14", "16 0.12", "17 -0.15", "18 0.14", "19 0.54", "2 -0.57", "20 0.09", "21 0.1", "22 0.23", "23 -0.15", "24 -0.15", "25 -0.15", "28 -0.15", "3 -0.81", "39 0.15", "4 -0.84", "43 0.15", "44 0.15", "48 0.37", "5 -0.55", "50 0.15", "51 0.15", "52 0.15", "59 0.15", "6 0.27", "7 0.27", "8 0.37", "9 0.37" } }, { 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 { 82, 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 { "8", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "3 22 26 27 hydrophobe", "6 11 12 14 15 16 17 rings", "6 20 21 23 24 25 28 rings", "6 3 4 6 7 8 9 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }