PC-Compounds ::= { { id { id cid 70034501 }, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, element { cl, o, o, o, o, o, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 30, 30, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 42, 43, 43, 43 }, aid2 { 27, 15, 16, 17, 62, 21, 28, 36, 29, 31, 40, 44, 81, 44, 13, 14, 21, 29, 34, 65, 13, 17, 19, 20, 45, 46, 18, 24, 21, 22, 47, 18, 23, 48, 49, 50, 25, 51, 52, 53, 54, 55, 56, 29, 57, 58, 28, 30, 26, 59, 27, 60, 27, 61, 31, 32, 63, 33, 33, 64, 66, 35, 37, 38, 67, 68, 69, 70, 41, 71, 39, 42, 43, 72, 73, 74, 75, 76, 42, 77, 78, 44, 79, 80 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 2, top 22, bottom 21, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 23, bottom 18, below 48, 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, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { -19003, 10, -4 }, { -6493, 10, -4 }, { -69008, 10, -4 }, { -26228, 10, -4 }, { 10647, 10, -4 }, { 20044, 10, -4 }, { 18458, 10, -4 }, { 45997, 10, -4 }, { 45542, 10, -4 }, { -32173, 10, -4 }, { 21686, 10, -4 }, { -56448, 10, -4 }, { -45118, 10, -4 }, { -29253, 10, -4 }, { -8665, 10, -4 }, { -1663, 10, -3 }, { -58438, 10, -4 }, { -21125, 10, -4 }, { -5325, 10, -3 }, { -69419, 10, -4 }, { -23164, 10, -4 }, { 93, 10, -3 }, { -12076, 10, -4 }, { -34611, 10, -4 }, { -17904, 10, -4 }, { -31485, 10, -4 }, { -23025, 10, -4 }, { 137, 10, -3 }, { 15295, 10, -4 }, { -21532, 10, -4 }, { 5362, 10, -4 }, { -17539, 10, -4 }, { -4092, 10, -4 }, { 3506, 10, -3 }, { 43432, 10, -4 }, { 18073, 10, -4 }, { 39868, 10, -4 }, { 56614, 10, -4 }, { 65573, 10, -4 }, { 21682, 10, -4 }, { 5305, 10, -3 }, { 61423, 10, -4 }, { 65181, 10, -4 }, { 51391, 10, -4 }, { -48114, 10, -4 }, { -43886, 10, -4 }, { -5852, 10, -4 }, { -25284, 10, -4 }, { -60891, 10, -4 }, { -49572, 10, -4 }, { -44673, 10, -4 }, { -61718, 10, -4 }, { -51237, 10, -4 }, { -72295, 10, -4 }, { -77786, 10, -4 }, { -68176, 10, -4 }, { -1693, 10, -4 }, { 348, 10, -4 }, { -40759, 10, -4 }, { -11558, 10, -4 }, { -35586, 10, -4 }, { -69792, 10, -4 }, { -32047, 10, -4 }, { -24912, 10, -4 }, { 16265, 10, -4 }, { -1731, 10, -4 }, { 40301, 10, -4 }, { 19528, 10, -4 }, { 27921, 10, -4 }, { 12902, 10, -4 }, { 33441, 10, -4 }, { 62961, 10, -4 }, { 75909, 10, -4 }, { 16918, 10, -4 }, { 19476, 10, -4 }, { 32499, 10, -4 }, { 56788, 10, -4 }, { 71665, 10, -4 }, { 7214, 10, -3 }, { 68313, 10, -4 }, { 36974, 10, -4 } }, y { { 13784, 10, -4 }, { -1277, 10, -4 }, { 5024, 10, -4 }, { -24935, 10, -4 }, { 15096, 10, -4 }, { -30872, 10, -4 }, { 416, 10, -2 }, { -8055, 10, -4 }, { -30006, 10, -4 }, { -1759, 10, -3 }, { -9996, 10, -4 }, { -15757, 10, -4 }, { -24369, 10, -4 }, { -957, 10, -3 }, { -1523, 10, -3 }, { 6984, 10, -4 }, { -2907, 10, -4 }, { 2014, 10, -4 }, { -12129, 10, -4 }, { -24098, 10, -4 }, { -19523, 10, -4 }, { -21785, 10, -4 }, { 21491, 10, -4 }, { -13188, 10, -4 }, { 8965, 10, -4 }, { -5984, 10, -4 }, { 4989, 10, -4 }, { 2484, 10, -3 }, { -21676, 10, -4 }, { 3149, 10, -3 }, { 38188, 10, -4 }, { 44838, 10, -4 }, { 48187, 10, -4 }, { -6143, 10, -4 }, { -14499, 10, -4 }, { 15902, 10, -4 }, { 6012, 10, -4 }, { -10699, 10, -4 }, { -19629, 10, -4 }, { 55469, 10, -4 }, { 9812, 10, -4 }, { 1457, 10, -4 }, { -1697, 10, -3 }, { -19256, 10, -4 }, { -28497, 10, -4 }, { -33291, 10, -4 }, { -18612, 10, -4 }, { 6435, 10, -4 }, { -5307, 10, -4 }, { 3459, 10, -4 }, { -5375, 10, -4 }, { -7008, 10, -4 }, { -21077, 10, -4 }, { -26715, 10, -4 }, { -18653, 10, -4 }, { -33436, 10, -4 }, { -32327, 10, -4 }, { -16928, 10, -4 }, { -21989, 10, -4 }, { 17771, 10, -4 }, { -9195, 10, -4 }, { 12883, 10, -4 }, { 29034, 10, -4 }, { 52616, 10, -4 }, { -3266, 10, -4 }, { 58751, 10, -4 }, { -24063, 10, -4 }, { 5723, 10, -4 }, { 20229, 10, -4 }, { 21683, 10, -4 }, { 12627, 10, -4 }, { -30111, 10, -4 }, { -18522, 10, -4 }, { 61215, 10, -4 }, { 59531, 10, -4 }, { 56351, 10, -4 }, { 19284, 10, -4 }, { 4544, 10, -4 }, { -23584, 10, -4 }, { -6677, 10, -4 }, { -9656, 10, -4 } }, z { { -47762, 10, -4 }, { 10088, 10, -4 }, { 4785, 10, -4 }, { 22558, 10, -4 }, { 1221, 10, -4 }, { 7606, 10, -4 }, { 2585, 10, -4 }, { -28342, 10, -4 }, { -22512, 10, -4 }, { 1284, 10, -4 }, { 18248, 10, -4 }, { 7855, 10, -4 }, { 1815, 10, -4 }, { -10289, 10, -4 }, { 9203, 10, -4 }, { 4335, 10, -4 }, { -49, 10, -3 }, { -937, 10, -3 }, { 22484, 10, -4 }, { 7694, 10, -4 }, { 11906, 10, -4 }, { 19101, 10, -4 }, { 5052, 10, -4 }, { -22789, 10, -4 }, { -21178, 10, -4 }, { -34307, 10, -4 }, { -33523, 10, -4 }, { 3454, 10, -4 }, { 14187, 10, -4 }, { 7333, 10, -4 }, { 4138, 10, -4 }, { 8017, 10, -4 }, { 642, 10, -3 }, { 15688, 10, -4 }, { 8295, 10, -4 }, { -10922, 10, -4 }, { 20555, 10, -4 }, { 5769, 10, -4 }, { -2132, 10, -4 }, { 3429, 10, -4 }, { 18029, 10, -4 }, { 10636, 10, -4 }, { -17227, 10, -4 }, { -2293, 10, -3 }, { -7828, 10, -4 }, { 8119, 10, -4 }, { -857, 10, -4 }, { 11092, 10, -4 }, { -10888, 10, -4 }, { -27, 10, -3 }, { 23248, 10, -4 }, { 27203, 10, -4 }, { 2847, 10, -3 }, { -2551, 10, -4 }, { 12208, 10, -4 }, { 13296, 10, -4 }, { 20667, 10, -4 }, { 28927, 10, -4 }, { -24278, 10, -4 }, { -2087, 10, -3 }, { -43848, 10, -4 }, { -887, 10, -4 }, { 8564, 10, -4 }, { 9785, 10, -4 }, { 23625, 10, -4 }, { 7071, 10, -4 }, { 4367, 10, -4 }, { -14659, 10, -4 }, { -8943, 10, -4 }, { -18656, 10, -4 }, { 26308, 10, -4 }, { -158, 10, -4 }, { 1397, 10, -4 }, { -4588, 10, -4 }, { 13359, 10, -4 }, { 197, 10, -3 }, { 21805, 10, -4 }, { 8717, 10, -4 }, { -22502, 10, -4 }, { -19353, 10, -4 }, { -31842, 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 "042CA44500000005" }, { 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 { 1638917, 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 { 81295, 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 { "10290309 65 17750216033611372291", "10581848 127 17387981863404892701", "10581848 31 18187646864701811037", "11135926 11 17905591547995558576", "11331351 85 17988926678037720793", "11513181 2 17834963348668641827", "12166972 35 17313095337976451642", "12422481 6 17489591151673920429", "13782708 43 17896594167188361547", "14040221 97 17534341430013407060", "14068700 675 18334017198228171414", "14092694 8 17560784525773386094", "14955137 171 18411135857268561227", "15001296 14 16516258460621391070", "15160629 131 18058455472878435252", "15361156 5 18200877267488190868", "15927050 60 17689154938644959002", "15968369 153 18272928319557704152", "22223350 30 17608385858351926291", "23536364 44 18262506022767115524", "3552219 110 17896056385610906371", "469060 322 16950568718909513091", "513202 73 18059289864411373214" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 85045, 10, -2 }, { 147, 10, -1 }, { 545, 10, -2 }, { 337, 10, -2 }, { 627, 10, -2 }, { 9, 10, 0 }, { -473, 10, -2 }, { -133, 10, -1 }, { 59, 10, -2 }, { 117, 10, -2 }, { 177, 10, -2 }, { -91, 10, -2 }, { -74, 10, -2 }, { 29, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1807632, 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 { 4732, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 17, 15, 32, 22, 23, 8, 30, 18, 31, 27, 19, 10, 16, 6, 13, 21, 7, 33, 28, 3, 1, 9, 24, 11, 26, 20, 14, 29, 4, 12, 25, 2 } } } } }, 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 { "54", "1 -0.18", "10 -0.48", "11 -0.55", "13 0.3", "14 0.12", "15 0.34", "16 0.57", "17 0.28", "18 -0.14", "2 -0.56", "21 0.57", "22 0.06", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.18", "28 0.08", "29 0.57", "3 -0.68", "30 -0.15", "31 0.08", "32 -0.15", "33 -0.15", "34 0.12", "35 -0.15", "36 0.28", "37 -0.15", "38 -0.14", "39 0.14", "4 -0.57", "40 0.28", "41 -0.15", "42 -0.15", "43 0.06", "44 0.66", "5 -0.36", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.4", "63 0.15", "64 0.15", "65 0.37", "66 0.15", "67 0.15", "7 -0.36", "71 0.15", "77 0.15", "78 0.15", "8 -0.65", "81 0.5", "9 -0.57" } }, { 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 { 138, 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 { "16", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 12 19 20 hydrophobe", "3 8 9 44 anion", "6 14 18 24 25 26 27 rings", "6 23 28 30 31 32 33 rings", "6 34 35 37 38 41 42 rings", "7 2 10 14 15 16 18 21 rings" } } }, count { heavy-atom 44, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }