PC-Compounds ::= { { id { id cid 72678333 }, 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 32, 32, 33, 33, 34, 34, 34 }, aid2 { 18, 21, 23, 64, 32, 33, 31, 34, 10, 11, 21, 12, 14, 18, 15, 22, 26, 10, 11, 12, 13, 35, 36, 37, 38, 39, 40, 15, 17, 15, 23, 41, 18, 19, 20, 42, 22, 25, 20, 43, 44, 45, 46, 24, 29, 47, 48, 27, 28, 49, 30, 50, 51, 52, 53, 32, 54, 55, 33, 56, 57, 31, 58, 31, 59, 60, 61, 62, 63, 65, 66, 67 }, 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, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 7, top 15, bottom 23, below 41, 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 { { -1549, 10, -3 }, { 36589, 10, -4 }, { -44516, 10, -4 }, { 69656, 10, -4 }, { -7335, 10, -4 }, { 20315, 10, -4 }, { -20304, 10, -4 }, { -27603, 10, -4 }, { 5, 10, -2 }, { 14096, 10, -4 }, { 8263, 10, -4 }, { -744, 10, -3 }, { -8442, 10, -4 }, { -2986, 10, -3 }, { -22101, 10, -4 }, { -36096, 10, -4 }, { -5314, 10, -4 }, { -23055, 10, -4 }, { -37087, 10, -4 }, { -36955, 10, -4 }, { 33114, 10, -4 }, { -17616, 10, -4 }, { -3756, 10, -3 }, { 42919, 10, -4 }, { 6484, 10, -4 }, { -41772, 10, -4 }, { 48739, 10, -4 }, { 53885, 10, -4 }, { -18617, 10, -4 }, { 5608, 10, -4 }, { -6762, 10, -4 }, { 59566, 10, -4 }, { 64491, 10, -4 }, { -20299, 10, -4 }, { 17091, 10, -4 }, { 15649, 10, -4 }, { 6127, 10, -4 }, { 8419, 10, -4 }, { -9614, 10, -4 }, { -1769, 10, -4 }, { -36971, 10, -4 }, { -44969, 10, -4 }, { -28384, 10, -4 }, { -46462, 10, -4 }, { -46223, 10, -4 }, { -28084, 10, -4 }, { -30867, 10, -4 }, { -44871, 10, -4 }, { 37663, 10, -4 }, { 16273, 10, -4 }, { -4347, 10, -3 }, { -47361, 10, -4 }, { -45044, 10, -4 }, { 53269, 10, -4 }, { 40968, 10, -4 }, { 49699, 10, -4 }, { 58809, 10, -4 }, { -28473, 10, -4 }, { 14753, 10, -4 }, { 55417, 10, -4 }, { 64366, 10, -4 }, { 72864, 10, -4 }, { 60813, 10, -4 }, { -49316, 10, -4 }, { -18879, 10, -4 }, { -26107, 10, -4 }, { -25629, 10, -4 } }, y { { -42789, 10, -4 }, { -82, 10, -2 }, { -22433, 10, -4 }, { -11563, 10, -4 }, { 59099, 10, -4 }, { -7794, 10, -4 }, { -21145, 10, -4 }, { 15279, 10, -4 }, { -8258, 10, -4 }, { -6088, 10, -4 }, { -11926, 10, -4 }, { -19819, 10, -4 }, { 4402, 10, -4 }, { -974, 10, -3 }, { 2905, 10, -4 }, { -34113, 10, -4 }, { 18005, 10, -4 }, { -33124, 10, -4 }, { -43472, 10, -4 }, { -28653, 10, -4 }, { -6246, 10, -4 }, { 24663, 10, -4 }, { -10138, 10, -4 }, { -1801, 10, -4 }, { 25551, 10, -4 }, { 1818, 10, -3 }, { -13938, 10, -4 }, { 6907, 10, -4 }, { 38439, 10, -4 }, { 39332, 10, -4 }, { 45666, 10, -4 }, { -20855, 10, -4 }, { -1335, 10, -4 }, { 65004, 10, -4 }, { -13871, 10, -4 }, { 3692, 10, -4 }, { -5923, 10, -4 }, { -2253, 10, -3 }, { -17792, 10, -4 }, { -29181, 10, -4 }, { -10622, 10, -4 }, { -33543, 10, -4 }, { -4906, 10, -3 }, { -48698, 10, -4 }, { -23915, 10, -4 }, { -24317, 10, -4 }, { -9424, 10, -4 }, { -2043, 10, -4 }, { 446, 10, -3 }, { 20884, 10, -4 }, { 25764, 10, -4 }, { 9247, 10, -4 }, { 21838, 10, -4 }, { -10414, 10, -4 }, { -21176, 10, -4 }, { 1442, 10, -3 }, { 12334, 10, -4 }, { 42883, 10, -4 }, { 45083, 10, -4 }, { -25731, 10, -4 }, { -28627, 10, -4 }, { 5168, 10, -4 }, { -5809, 10, -4 }, { -2252, 10, -3 }, { 75707, 10, -4 }, { 6109, 10, -3 }, { 64088, 10, -4 } }, z { { 2536, 10, -4 }, { 16674, 10, -4 }, { -19568, 10, -4 }, { -556, 10, -4 }, { 546, 10, -3 }, { 479, 10, -4 }, { -4707, 10, -4 }, { -2213, 10, -4 }, { -5487, 10, -4 }, { -12502, 10, -4 }, { 7402, 10, -4 }, { -11847, 10, -4 }, { -3865, 10, -4 }, { -564, 10, -3 }, { -4068, 10, -4 }, { 9302, 10, -4 }, { -1476, 10, -4 }, { 2057, 10, -4 }, { 20871, 10, -4 }, { 23153, 10, -4 }, { 5038, 10, -4 }, { -583, 10, -4 }, { -18828, 10, -4 }, { -5422, 10, -4 }, { 179, 10, -4 }, { -1398, 10, -4 }, { -12664, 10, -4 }, { 703, 10, -4 }, { 171, 10, -3 }, { 2479, 10, -4 }, { 3207, 10, -4 }, { -4458, 10, -4 }, { 7931, 10, -4 }, { 61, 10, -2 }, { -19598, 10, -4 }, { -1711, 10, -3 }, { 16294, 10, -4 }, { 10098, 10, -4 }, { -22398, 10, -4 }, { -11443, 10, -4 }, { 2611, 10, -4 }, { 3099, 10, -4 }, { 24082, 10, -4 }, { 22357, 10, -4 }, { 26147, 10, -4 }, { 27608, 10, -4 }, { -2747, 10, -3 }, { -19579, 10, -4 }, { -12719, 10, -4 }, { -276, 10, -4 }, { 6286, 10, -4 }, { 1428, 10, -4 }, { -11161, 10, -4 }, { -22021, 10, -4 }, { -15352, 10, -4 }, { 7498, 10, -4 }, { -7473, 10, -4 }, { 2198, 10, -4 }, { 3716, 10, -4 }, { 4439, 10, -4 }, { -10493, 10, -4 }, { 1068, 10, -3 }, { 17216, 10, -4 }, { -28023, 10, -4 }, { 7926, 10, -4 }, { 14522, 10, -4 }, { -3426, 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 "0454FBBD00000001" }, { 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 { 934221, 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 { 61084, 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 { "10074138 170 18337944576532499424", "10411042 1 18341606074986282431", "1100329 8 18410575089491348437", "11297750 10 17898565643324549887", "11488393 25 17832425671631063377", "11578080 2 17317010818593037589", "12293681 160 18191843675310873533", "12422481 6 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"283562 15 18123185702465035677", "3178227 256 18337963299366080481", "3418910 222 18263371446953595564", "4015057 19 18194948867688201719", "4058900 60 17761499088464048769", "4073 2 18409451350512439222", "50150288 127 18042133063343584338", "5171179 24 17975971287341578723", "57527573 199 18268156366431730959", "6371380 46 18260822744566468307", "6673363 416 18267600164574227620", "7808743 9 18125435303192058040", "79837 15 18193287290653722770", "9896288 288 18122634842337670145", "9981440 41 17903930954207521064" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65541, 10, -2 }, { 1124, 10, -2 }, { 772, 10, -2 }, { 145, 10, -2 }, { 23, 10, 0 }, { 119, 10, -1 }, { 17, 10, -2 }, { -948, 10, -2 }, { 48, 10, -2 }, { -1045, 10, -2 }, { 333, 10, -2 }, { -133, 10, -2 }, { -157, 10, -2 }, { 132, 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 { 142732, 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 { 357, 10, 0 } } } } }, 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 { 1, 49, 36, 24, 16, 39, 34, 31, 48, 29, 28, 45, 11, 50, 37, 44, 18, 21, 6, 46, 38, 43, 20, 26, 40, 41, 10, 33, 17, 42, 15, 30, 25, 27, 47, 35, 9, 32, 23, 7, 13, 4, 19, 2, 5, 8, 14, 22, 12, 3 } } } } }, 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 { "40", "1 -0.57", "10 0.22", "11 0.22", "12 0.3", "13 -0.16", "14 0.48", "15 -0.33", "16 -0.1", "18 0.63", "19 -0.2", "2 -0.57", "20 -0.2", "21 0.57", "22 -0.15", "23 0.28", "24 0.06", "25 -0.15", "26 0.26", "29 -0.15", "3 -0.68", "30 -0.15", "31 0.08", "32 0.28", "33 0.28", "34 0.28", "4 -0.56", "42 0.1", "43 0.1", "44 0.1", "45 0.1", "46 0.1", "5 -0.36", "50 0.15", "58 0.15", "59 0.15", "6 -0.51", "64 0.4", "7 -0.66", "8 0.05", "9 0.16" } }, { 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 { 9, 10, 0 } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 8 cation", "4 6 9 10 11 rings", "5 8 13 15 17 22 rings", "6 17 22 25 29 30 31 rings", "6 4 24 27 28 32 33 rings", "6 7 9 12 13 14 15 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }