PC-Compounds ::= { { id { id cid 60189219 }, 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 }, element { 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, 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, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 10, 13, 46, 24, 29, 6, 8, 10, 17, 7, 13, 30, 8, 14, 31, 17, 32, 10, 11, 12, 33, 15, 34, 35, 16, 36, 37, 38, 39, 18, 19, 16, 40, 41, 42, 43, 20, 44, 21, 45, 22, 47, 22, 48, 23, 24, 25, 26, 27, 49, 28, 50, 28, 51, 52, 53, 54, 55 }, order { double, single, single, single, single, single, single, single, triple, 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, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 13, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 14, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 7, bottom 17, below 32, 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 }, conformers { { x { { 41235, 10, -4 }, { 5088, 10, -4 }, { -45646, 10, -4 }, { 28454, 10, -4 }, { 39786, 10, -4 }, { 20254, 10, -4 }, { 12256, 10, -4 }, { 23488, 10, -4 }, { 44358, 10, -4 }, { 37961, 10, -4 }, { 36798, 10, -4 }, { 58673, 10, -4 }, { 13421, 10, -4 }, { -2007, 10, -4 }, { 47169, 10, -4 }, { 57623, 10, -4 }, { 32528, 10, -4 }, { -3911, 10, -4 }, { -13011, 10, -4 }, { -16821, 10, -4 }, { -2592, 10, -3 }, { -27825, 10, -4 }, { -41215, 10, -4 }, { -49693, 10, -4 }, { -4562, 10, -3 }, { -62576, 10, -4 }, { -58505, 10, -4 }, { -66983, 10, -4 }, { -39358, 10, -4 }, { 26027, 10, -4 }, { 12007, 10, -4 }, { 20538, 10, -4 }, { 44845, 10, -4 }, { 28757, 10, -4 }, { 3218, 10, -3 }, { 64979, 10, -4 }, { 63359, 10, -4 }, { 20788, 10, -4 }, { 7464, 10, -4 }, { 51642, 10, -4 }, { 42833, 10, -4 }, { 54156, 10, -4 }, { 67184, 10, -4 }, { 4341, 10, -4 }, { -11637, 10, -4 }, { 901, 10, -4 }, { -18079, 10, -4 }, { -34353, 10, -4 }, { -39212, 10, -4 }, { -69243, 10, -4 }, { -61943, 10, -4 }, { -77016, 10, -4 }, { -36297, 10, -4 }, { -30464, 10, -4 }, { -46381, 10, -4 } }, y { { 412, 10, -4 }, { 25626, 10, -4 }, { 6147, 10, -4 }, { 7622, 10, -4 }, { 19724, 10, -4 }, { 18576, 10, -4 }, { 17023, 10, -4 }, { 8075, 10, -4 }, { -10131, 10, -4 }, { -288, 10, -4 }, { -23461, 10, -4 }, { -13217, 10, -4 }, { 14844, 10, -4 }, { 11216, 10, -4 }, { -34039, 10, -4 }, { -26424, 10, -4 }, { 14537, 10, -4 }, { -2603, 10, -4 }, { 19777, 10, -4 }, { -7858, 10, -4 }, { 1452, 10, -3 }, { 702, 10, -4 }, { -4755, 10, -4 }, { -1863, 10, -4 }, { -12981, 10, -4 }, { -7198, 10, -4 }, { -18318, 10, -4 }, { -15426, 10, -4 }, { -241, 10, -4 }, { 27884, 10, -4 }, { 26688, 10, -4 }, { -1752, 10, -4 }, { -6264, 10, -4 }, { -23396, 10, -4 }, { -25705, 10, -4 }, { -14636, 10, -4 }, { -5409, 10, -4 }, { 13488, 10, -4 }, { 5688, 10, -4 }, { -38149, 10, -4 }, { -42331, 10, -4 }, { -24762, 10, -4 }, { -31719, 10, -4 }, { -9635, 10, -4 }, { 30556, 10, -4 }, { 23004, 10, -4 }, { -18659, 10, -4 }, { 21383, 10, -4 }, { -15316, 10, -4 }, { -4985, 10, -4 }, { -2471, 10, -3 }, { -19576, 10, -4 }, { 7485, 10, -4 }, { -5775, 10, -4 }, { -6991, 10, -4 } }, z { { 19054, 10, -4 }, { 2317, 10, -3 }, { 16282, 10, -4 }, { 1397, 10, -4 }, { -28865, 10, -4 }, { 6154, 10, -4 }, { -6838, 10, -4 }, { -12208, 10, -4 }, { -209, 10, -3 }, { 7219, 10, -4 }, { -1748, 10, -4 }, { 2325, 10, -4 }, { 19107, 10, -4 }, { -6261, 10, -4 }, { 1868, 10, -4 }, { 9815, 10, -4 }, { -21447, 10, -4 }, { -6156, 10, -4 }, { -5846, 10, -4 }, { -5636, 10, -4 }, { -5325, 10, -4 }, { -5219, 10, -4 }, { -4678, 10, -4 }, { 6013, 10, -4 }, { -15046, 10, -4 }, { 6338, 10, -4 }, { -14719, 10, -4 }, { -4029, 10, -4 }, { 2737, 10, -3 }, { 6826, 10, -4 }, { -12158, 10, -4 }, { -15964, 10, -4 }, { -12284, 10, -4 }, { 5712, 10, -4 }, { -11423, 10, -4 }, { -6548, 10, -4 }, { 8397, 10, -4 }, { 27089, 10, -4 }, { 18535, 10, -4 }, { -7262, 10, -4 }, { 7533, 10, -4 }, { 2008, 10, -3 }, { 1024, 10, -3 }, { -6086, 10, -4 }, { -592, 10, -3 }, { 31545, 10, -4 }, { -5412, 10, -4 }, { -5102, 10, -4 }, { -23518, 10, -4 }, { 14629, 10, -4 }, { -22798, 10, -4 }, { -3778, 10, -4 }, { 34478, 10, -4 }, { 24203, 10, -4 }, { 32362, 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 "03966A2300000001" }, { 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 { 929801, 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 { 45674, 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 { "10 15 15625935477922193603", "10319926 262 16630259038803118493", "11991303 11 17463682096679896405", "12107183 9 18059019376420071897", "12166972 35 18408603639414627198", "12422481 6 18059575728934396287", "12596602 18 17560796653943392067", "12633257 1 17775567550204889621", "13009979 54 18263368005935646804", "13103583 49 17632297834983615968", "13150687 139 18043834163595483412", "13533116 47 18410008866266010150", "14347332 77 18261393312842112813", "14950920 106 17346306111909140291", "15475509 35 18343293782359060026", "15510800 12 18113618958865194642", "15799311 1 18263942058184076599", "17349148 13 18341619282495916653", "17844677 252 16732698363899144205", "17857418 61 18413106165100129591", "1813 80 17894906270979213732", "193927 3 17822017483961432144", "20567600 247 18335417954625572682", "20645477 70 17749107824336158796", "21682296 61 18335421210353376615", "22061861 79 17458061582105918071", "22393880 68 15140961789836940409", "23522609 53 18195839364268897932", "23559900 14 16877948273570575325", "23569914 152 17319255789878902815", "239999 70 16805602620355397116", "2838139 119 8934993772569369474", "29717793 49 17749383784933681133", "3004659 81 17967245412322520116", "3411729 13 17202194321659298736", "345986 75 18129371610353073018", "3472631 163 9655569738401551570", "34797466 226 16153712089326639605", "376196 1 16012422766230547388", "3886686 26 17123121503484734142", "46194498 28 17313099770213636950", "463206 1 18342449387335937294", "5104073 3 17775560940271359489", "513202 73 18187649060036546501", "513532 50 17274830190135716278", "6086070 43 17845637193609626865", "9841814 1 17775567580581306096" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56924, 10, -2 }, { 1585, 10, -2 }, { 286, 10, -2 }, { 211, 10, -2 }, { 946, 10, -2 }, { 97, 10, -2 }, { 54, 10, -2 }, { 1299, 10, -2 }, { 28, 10, -2 }, { -396, 10, -2 }, { -19, 10, -2 }, { 6, 10, -2 }, { -111, 10, -2 }, { -218, 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 { 12323, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 312, 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, 8, 5, 17, 23, 25, 12, 24, 4, 21, 29, 15, 18, 13, 3, 22, 19, 20, 7, 27, 6, 10, 14, 9, 11, 28, 2, 16, 26 } } } } }, 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 { "32", "1 -0.57", "10 0.57", "13 0.28", "14 -0.11", "17 0.38", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "4 -0.51", "44 0.15", "45 0.15", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.56", "50 0.15", "51 0.15", "52 0.15", "6 0.22", "7 0.11", "8 0.41", "9 0.06" } }, { 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 { 78, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "4 4 6 7 8 rings", "5 9 11 12 15 16 rings", "6 14 18 19 20 21 22 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 29, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }