PC-Compounds ::= { { id { id cid 54664572 }, 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 }, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 18, 50, 19, 21, 31, 32, 9, 11, 13, 14, 15, 21, 19, 24, 25, 9, 10, 14, 33, 15, 34, 11, 18, 35, 19, 36, 13, 16, 17, 37, 38, 39, 40, 41, 20, 17, 42, 43, 44, 45, 46, 47, 23, 48, 22, 23, 26, 49, 51, 52, 53, 54, 55, 56, 27, 28, 29, 57, 30, 58, 31, 59, 31, 60, 61, 62, 63 }, order { single, single, 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, 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, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 14, bottom 10, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 15, bottom 8, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 11, bottom 18, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 10, bottom 19, below 36, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -54789, 10, -4 }, { -37868, 10, -4 }, { 20776, 10, -4 }, { 79967, 10, -4 }, { -25425, 10, -4 }, { 3064, 10, -4 }, { -57356, 10, -4 }, { -18486, 10, -4 }, { -16638, 10, -4 }, { -32637, 10, -4 }, { -37592, 10, -4 }, { -17036, 10, -4 }, { -28207, 10, -4 }, { -742, 10, -3 }, { -195, 10, -3 }, { -10131, 10, -4 }, { -19128, 10, -4 }, { -41758, 10, -4 }, { -44192, 10, -4 }, { 6121, 10, -4 }, { 16327, 10, -4 }, { 25385, 10, -4 }, { 20114, 10, -4 }, { -64474, 10, -4 }, { -64962, 10, -4 }, { 39681, 10, -4 }, { 43874, 10, -4 }, { 49027, 10, -4 }, { 57411, 10, -4 }, { 62565, 10, -4 }, { 66757, 10, -4 }, { 88979, 10, -4 }, { -16989, 10, -4 }, { -19553, 10, -4 }, { -32412, 10, -4 }, { -43728, 10, -4 }, { -11404, 10, -4 }, { -30227, 10, -4 }, { -37301, 10, -4 }, { -10398, 10, -4 }, { -3657, 10, -4 }, { 535, 10, -4 }, { -13559, 10, -4 }, { -28578, 10, -4 }, { -14481, 10, -4 }, { -38172, 10, -4 }, { -42274, 10, -4 }, { 2599, 10, -4 }, { 26217, 10, -4 }, { -60397, 10, -4 }, { -65152, 10, -4 }, { -59261, 10, -4 }, { -74634, 10, -4 }, { -67923, 10, -4 }, { -58985, 10, -4 }, { -7385, 10, -3 }, { 36707, 10, -4 }, { 459, 10, -2 }, { 60617, 10, -4 }, { 69283, 10, -4 }, { 99047, 10, -4 }, { 89015, 10, -4 }, { 86986, 10, -4 } }, y { { -26973, 10, -4 }, { 282, 10, -3 }, { -17229, 10, -4 }, { 3699, 10, -4 }, { 4052, 10, -4 }, { -1024, 10, -3 }, { 6478, 10, -4 }, { -18403, 10, -4 }, { -4932, 10, -4 }, { -18002, 10, -4 }, { -3732, 10, -4 }, { 26245, 10, -4 }, { 16438, 10, -4 }, { -1852, 10, -3 }, { -2447, 10, -4 }, { 27496, 10, -4 }, { 38487, 10, -4 }, { -28386, 10, -4 }, { 2119, 10, -4 }, { 5422, 10, -4 }, { -10277, 10, -4 }, { -1072, 10, -4 }, { 6147, 10, -4 }, { 5456, 10, -4 }, { 12369, 10, -4 }, { 167, 10, -4 }, { 9669, 10, -4 }, { -8153, 10, -4 }, { 10855, 10, -4 }, { -6968, 10, -4 }, { 2536, 10, -4 }, { -5121, 10, -4 }, { -26757, 10, -4 }, { -5886, 10, -4 }, { -20141, 10, -4 }, { -3811, 10, -4 }, { 27703, 10, -4 }, { 14607, 10, -4 }, { 2114, 10, -3 }, { -13903, 10, -4 }, { -28593, 10, -4 }, { 29412, 10, -4 }, { 21809, 10, -4 }, { 39837, 10, -4 }, { 47713, 10, -4 }, { -38513, 10, -4 }, { -27062, 10, -4 }, { 11175, 10, -4 }, { 12914, 10, -4 }, { -33662, 10, -4 }, { -4983, 10, -4 }, { 11326, 10, -4 }, { 9402, 10, -4 }, { 22516, 10, -4 }, { 12796, 10, -4 }, { 626, 10, -3 }, { 16221, 10, -4 }, { -1561, 10, -3 }, { 18276, 10, -4 }, { -13743, 10, -4 }, { -2813, 10, -4 }, { -3407, 10, -4 }, { -15588, 10, -4 } }, z { { -446, 10, -4 }, { 20518, 10, -4 }, { 12737, 10, -4 }, { 8447, 10, -4 }, { -4806, 10, -4 }, { -397, 10, -4 }, { 8391, 10, -4 }, { -517, 10, -3 }, { -12412, 10, -4 }, { 675, 10, -4 }, { -2131, 10, -4 }, { -10513, 10, -4 }, { -12036, 10, -4 }, { 5458, 10, -4 }, { -10602, 10, -4 }, { 2749, 10, -4 }, { -209, 10, -3 }, { -5825, 10, -4 }, { 9946, 10, -4 }, { -17782, 10, -4 }, { 3623, 10, -4 }, { -4238, 10, -4 }, { -14317, 10, -4 }, { -4324, 10, -4 }, { 19337, 10, -4 }, { -905, 10, -4 }, { 8406, 10, -4 }, { -707, 10, -3 }, { 1155, 10, -3 }, { -3927, 10, -4 }, { 5383, 10, -4 }, { 1771, 10, -4 }, { -12133, 10, -4 }, { -22949, 10, -4 }, { 1144, 10, -3 }, { -11158, 10, -4 }, { -19632, 10, -4 }, { -22668, 10, -4 }, { -8106, 10, -4 }, { 14942, 10, -4 }, { 7503, 10, -4 }, { 2742, 10, -4 }, { 11304, 10, -4 }, { 3024, 10, -4 }, { -5354, 10, -4 }, { -371, 10, -3 }, { -16686, 10, -4 }, { -2625, 10, -3 }, { -20231, 10, -4 }, { -4727, 10, -4 }, { -7432, 10, -4 }, { -11932, 10, -4 }, { -3308, 10, -4 }, { 16527, 10, -4 }, { 28478, 10, -4 }, { 2116, 10, -3 }, { 13299, 10, -4 }, { -14342, 10, -4 }, { 1881, 10, -3 }, { -9085, 10, -4 }, { 5405, 10, -4 }, { -9047, 10, -4 }, { 4309, 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 "03421D7C00000004" }, { 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 { 114346, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5122, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18114181943504959340", "10165383 225 16917067737719392085", "10290309 65 18191866726142180199", "11315181 36 18340767139045687215", "12166972 35 17531803687749219420", "12788726 201 18187923916147206121", "12838862 33 18335126567507882277", "13140716 1 18117004479361750597", "14068700 675 18186799231293881468", "14394314 77 18335421257856324065", "14849402 71 18115875273259414820", "14856354 85 18334861670862490590", "15131766 46 16412924210496557000", "15183329 4 11095887047217472740", "17349148 13 17385446531372192582", "18608769 82 18411415133765302370", "21033648 29 17703211997859961312", "21130935 74 18341891918546860026", "21150785 3 10087638204698837074", "22122407 14 16343708763167417386", "23569914 2 16984010381916725736", "23576562 1 13685715260858101760", "24771293 8 18130232567451382601", "2838139 119 17132113541663039801", "392239 28 18408323306351143336", "44802255 64 14261352419013240613", "469060 322 18187377501385526521", "5104073 3 18042413606212189752", "5265222 85 10881408633954470352", "7226269 152 18333449846139117117" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62012, 10, -2 }, { 1874, 10, -2 }, { 28, 10, -1 }, { 143, 10, -2 }, { 2869, 10, -2 }, { 116, 10, -2 }, { 18, 10, -2 }, { -82, 10, -2 }, { 683, 10, -2 }, { -424, 10, -2 }, { -24, 10, -2 }, { -91, 10, -2 }, { 36, 10, -2 }, { -13, 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 { 1342212, 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 { 3447, 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 "2011.09.13" }, value ivec { 4, 1, 6, 12, 11, 9, 7, 5, 8, 3, 10, 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 { "42", "1 -0.68", "11 0.33", "12 -0.19", "13 0.37", "14 0.3", "15 -0.03", "16 -0.2", "17 -0.2", "18 0.28", "19 0.57", "2 -0.57", "20 -0.15", "21 0.62", "22 -0.01", "23 -0.15", "24 0.3", "25 0.3", "26 0.03", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.08", "32 0.28", "37 0.1", "4 -0.36", "42 0.1", "43 0.1", "44 0.1", "45 0.1", "48 0.15", "49 0.15", "5 -0.81", "50 0.4", "57 0.15", "58 0.15", "59 0.15", "6 -0.47", "60 0.15", "7 -0.66", "9 0.41" } }, { 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 { 84, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "5 5 8 9 10 11 rings", "5 6 8 9 14 15 rings", "6 26 27 28 29 30 31 rings", "6 6 15 20 21 22 23 rings" } } }, count { heavy-atom 32, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }