PC-Compounds ::= { { id { id cid 49837905 }, 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 }, element { o, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 30 }, aid2 { 14, 44, 14, 15, 21, 30, 11, 15, 41, 17, 18, 20, 16, 17, 28, 29, 10, 12, 13, 31, 11, 32, 33, 14, 34, 35, 36, 37, 38, 39, 40, 16, 18, 19, 42, 21, 22, 23, 24, 25, 26, 43, 28, 45, 29, 46, 27, 47, 27, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 5, top 10, bottom 14, below 34, parity clockwise, 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 }, conformers { { x { { -39588, 10, -4 }, { -60354, 10, -4 }, { -23824, 10, -4 }, { 13871, 10, -4 }, { -27752, 10, -4 }, { 16494, 10, -4 }, { 328, 10, -4 }, { 54741, 10, -4 }, { -63541, 10, -4 }, { -48384, 10, -4 }, { -42122, 10, -4 }, { -68958, 10, -4 }, { -66527, 10, -4 }, { -4839, 10, -3 }, { -19681, 10, -4 }, { -5051, 10, -4 }, { 13317, 10, -4 }, { 4785, 10, -4 }, { 2318, 10, -3 }, { 29228, 10, -4 }, { 23149, 10, -4 }, { 32788, 10, -4 }, { 31681, 10, -4 }, { 39517, 10, -4 }, { 32726, 10, -4 }, { 42367, 10, -4 }, { 42336, 10, -4 }, { 44493, 10, -4 }, { 51979, 10, -4 }, { 1719, 10, -3 }, { -69095, 10, -4 }, { -43052, 10, -4 }, { -46445, 10, -4 }, { -44277, 10, -4 }, { -7976, 10, -3 }, { -6711, 10, -3 }, { -64146, 10, -4 }, { -64642, 10, -4 }, { -77075, 10, -4 }, { -60486, 10, -4 }, { -23412, 10, -4 }, { 4239, 10, -4 }, { 32898, 10, -4 }, { -43991, 10, -4 }, { 24105, 10, -4 }, { 38325, 10, -4 }, { 32762, 10, -4 }, { 49821, 10, -4 }, { 49787, 10, -4 }, { 46939, 10, -4 }, { 60268, 10, -4 }, { 9198, 10, -4 }, { 26577, 10, -4 }, { 17947, 10, -4 } }, y { { -18585, 10, -4 }, { -10118, 10, -4 }, { 22323, 10, -4 }, { -23285, 10, -4 }, { -45, 10, -3 }, { 10772, 10, -4 }, { -4337, 10, -4 }, { 276, 10, -2 }, { 3115, 10, -4 }, { 302, 10, -4 }, { 331, 10, -4 }, { 2254, 10, -4 }, { 1701, 10, -3 }, { -9928, 10, -4 }, { 10789, 10, -4 }, { 8276, 10, -4 }, { -248, 10, -3 }, { 17814, 10, -4 }, { -13073, 10, -4 }, { 16371, 10, -4 }, { -23115, 10, -4 }, { -13161, 10, -4 }, { 29105, 10, -4 }, { 9244, 10, -4 }, { -33246, 10, -4 }, { -23294, 10, -4 }, { -33336, 10, -4 }, { 34223, 10, -4 }, { 1525, 10, -3 }, { -1637, 10, -3 }, { -4314, 10, -4 }, { 7557, 10, -4 }, { -9504, 10, -4 }, { 9967, 10, -4 }, { 404, 10, -3 }, { -768, 10, -3 }, { 963, 10, -3 }, { 17427, 10, -4 }, { 19603, 10, -4 }, { 24738, 10, -4 }, { -963, 10, -3 }, { 28583, 10, -4 }, { -5565, 10, -4 }, { -24868, 10, -4 }, { 35056, 10, -4 }, { -116, 10, -4 }, { -4111, 10, -3 }, { -23388, 10, -4 }, { -4123, 10, -3 }, { 44092, 10, -4 }, { 10238, 10, -4 }, { -18113, 10, -4 }, { -20145, 10, -4 }, { -5607, 10, -4 } }, z { { 19825, 10, -4 }, { 16943, 10, -4 }, { 2517, 10, -4 }, { -16855, 10, -4 }, { 4509, 10, -4 }, { 147, 10, -3 }, { 3353, 10, -4 }, { -1654, 10, -4 }, { -10185, 10, -4 }, { -9081, 10, -4 }, { 4947, 10, -4 }, { -24435, 10, -4 }, { -4429, 10, -4 }, { 14255, 10, -4 }, { 3311, 10, -4 }, { 2736, 10, -4 }, { 2562, 10, -4 }, { 1566, 10, -4 }, { 282, 10, -3 }, { 432, 10, -4 }, { -686, 10, -3 }, { 1293, 10, -3 }, { 5449, 10, -4 }, { -5626, 10, -4 }, { -6429, 10, -4 }, { 13362, 10, -4 }, { 3682, 10, -4 }, { 4168, 10, -4 }, { -6411, 10, -4 }, { -28872, 10, -4 }, { -4381, 10, -4 }, { -1538, 10, -3 }, { -13649, 10, -4 }, { 9718, 10, -4 }, { -24662, 10, -4 }, { -28654, 10, -4 }, { -30947, 10, -4 }, { 6336, 10, -4 }, { -5879, 10, -4 }, { -9305, 10, -4 }, { 4903, 10, -4 }, { 674, 10, -4 }, { 20715, 10, -4 }, { 25938, 10, -4 }, { 10433, 10, -4 }, { -10888, 10, -4 }, { -13929, 10, -4 }, { 21259, 10, -4 }, { 4024, 10, -4 }, { 7956, 10, -4 }, { -11303, 10, -4 }, { -36129, 10, -4 }, { -33054, 10, -4 }, { -27069, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "02F8775100000002" }, { 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 { 957397, 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 { 60958, 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 { "10411042 1 18050283666549072330", "10693767 8 17916874513376220302", "10835480 77 18260543442342114533", "11135926 11 18340771536838912665", "11421498 54 16915967143728196584", "11488393 25 17915208787477835982", "11578080 2 17241318063489534268", "11719270 70 18410567418821767168", "11963148 33 18116716411795890490", "12596602 18 15194991722849702827", "12730499 353 18337962284888330160", "13533116 47 18411411787490276993", "140371 6 17694505841137043752", "14347424 109 18269009626230897761", "146900 427 18200885070567828048", "14790565 3 17905611360573517712", "14910302 57 17530680992468396775", "15183329 4 17917706882533865149", "16991971 28 18268999679340620158", "17809404 112 17967820470184315923", "19304671 126 17828446273622676789", "20465049 17 18269572645141074476", "20554085 129 18058151995111542424", "23559900 14 17967536752970971707", "23569914 152 17480583746435180845", "25147074 1 18130793300389211697", "25222932 49 18193003831466113355", "255183 451 17985268470167157310", "3178227 256 18339371880676495488", "32027 91 18115585933585473659", "3411729 13 18261391174460088904", "4015057 19 18411409601979768441", "4073 2 17968099754696272033", "5104073 3 18335712611315721657", "513532 50 14924239230840731102", "59755656 215 18407761451851817756" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57398, 10, -2 }, { 1595, 10, -2 }, { 388, 10, -2 }, { 173, 10, -2 }, { 2813, 10, -2 }, { 6, 10, -2 }, { -81, 10, -2 }, { -274, 10, -2 }, { -194, 10, -2 }, { -797, 10, -2 }, { 12, 10, -2 }, { 176, 10, -2 }, { 124, 10, -2 }, { 104, 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 { 123041, 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 { 3161, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 54, 34, 35, 12, 49, 11, 69, 23, 41, 57, 45, 64, 68, 66, 37, 62, 59, 53, 18, 40, 42, 65, 58, 26, 3, 63, 8, 61, 43, 39, 14, 67, 27, 60, 51, 50, 55, 19, 24, 21, 28, 52, 38, 56, 1, 44, 46, 32, 31, 20, 30, 48, 36, 33, 47, 29, 15, 17, 25, 13, 22, 7, 5, 16, 10, 4, 9, 6 } } } } }, 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 { "37", "1 -0.65", "11 0.36", "14 0.66", "15 0.72", "16 0.14", "17 0.13", "18 -0.3", "19 0.05", "2 -0.57", "20 -0.02", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.16", "29 0.16", "3 -0.57", "30 0.28", "4 -0.36", "41 0.37", "42 0.15", "43 0.15", "44 0.5", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "6 0.33", "7 -0.57", "8 -0.62" } }, { 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 4 acceptor", "1 5 donor", "1 8 acceptor", "3 1 2 14 anion", "3 6 7 17 cation", "3 9 12 13 hydrophobe", "5 6 7 16 17 18 rings", "6 19 21 22 25 26 27 rings", "6 8 20 23 24 28 29 rings" } } }, count { heavy-atom 30, 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 2 } } }