PC-Compounds ::= { { id { id cid 46889694 }, 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 }, element { cl, f, f, f, f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 19, 20, 20, 21, 21, 22, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 39, 39, 40, 40, 41 }, aid2 { 35, 37, 37, 37, 38, 38, 38, 17, 52, 23, 13, 16, 18, 18, 25, 22, 23, 31, 14, 17, 42, 15, 43, 44, 16, 45, 46, 47, 48, 49, 50, 20, 23, 24, 26, 27, 21, 51, 22, 28, 25, 29, 30, 53, 54, 55, 56, 57, 58, 59, 35, 36, 32, 60, 33, 61, 62, 63, 64, 34, 38, 34, 37, 65, 39, 40, 66, 41, 67, 41, 68, 69 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 10, top 17, bottom 14, below 42, 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 }, conformers { { x { { 7729, 10, -4 }, { -52417, 10, -4 }, { -53462, 10, -4 }, { -67683, 10, -4 }, { -28966, 10, -4 }, { -50277, 10, -4 }, { -36057, 10, -4 }, { 62721, 10, -4 }, { 5043, 10, -4 }, { 55856, 10, -4 }, { 40122, 10, -4 }, { 2955, 10, -4 }, { 67593, 10, -4 }, { 78834, 10, -4 }, { 74908, 10, -4 }, { 59712, 10, -4 }, { 70493, 10, -4 }, { 42713, 10, -4 }, { -1657, 10, -3 }, { 32953, 10, -4 }, { 19683, 10, -4 }, { 16621, 10, -4 }, { -1929, 10, -4 }, { -27013, 10, -4 }, { 27109, 10, -4 }, { -19433, 10, -4 }, { -17461, 10, -4 }, { 929, 10, -3 }, { -27811, 10, -4 }, { -35709, 10, -4 }, { -5026, 10, -4 }, { -37304, 10, -4 }, { -452, 10, -2 }, { -45998, 10, -4 }, { 3255, 10, -4 }, { 5357, 10, -4 }, { -54501, 10, -4 }, { -38153, 10, -4 }, { -6715, 10, -4 }, { -4613, 10, -4 }, { -1065, 10, -3 }, { 66259, 10, -4 }, { 78757, 10, -4 }, { 88823, 10, -4 }, { 77729, 10, -4 }, { 79636, 10, -4 }, { 55272, 10, -4 }, { 56966, 10, -4 }, { 81002, 10, -4 }, { 68109, 10, -4 }, { 35158, 10, -4 }, { 64762, 10, -4 }, { 25416, 10, -4 }, { -17541, 10, -4 }, { -29842, 10, -4 }, { -13031, 10, -4 }, { -26493, 10, -4 }, { -17854, 10, -4 }, { -8907, 10, -4 }, { -20926, 10, -4 }, { -35374, 10, -4 }, { -10069, 10, -4 }, { 1577, 10, -4 }, { -12252, 10, -4 }, { -53393, 10, -4 }, { 10047, 10, -4 }, { -11497, 10, -4 }, { -7653, 10, -4 }, { -18409, 10, -4 } }, y { { 17075, 10, -4 }, { -15747, 10, -4 }, { 5968, 10, -4 }, { -5749, 10, -4 }, { 14809, 10, -4 }, { 16936, 10, -4 }, { 28647, 10, -4 }, { -22384, 10, -4 }, { -22864, 10, -4 }, { 3408, 10, -4 }, { -14062, 10, -4 }, { -13703, 10, -4 }, { -5423, 10, -4 }, { 3781, 10, -4 }, { 17437, 10, -4 }, { 17502, 10, -4 }, { -10735, 10, -4 }, { -836, 10, -4 }, { -26188, 10, -4 }, { 8879, 10, -4 }, { 4755, 10, -4 }, { -8766, 10, -4 }, { -20778, 10, -4 }, { -15057, 10, -4 }, { -17692, 10, -4 }, { -32633, 10, -4 }, { -37784, 10, -4 }, { 14738, 10, -4 }, { -4846, 10, -4 }, { -15147, 10, -4 }, { -11052, 10, -4 }, { 5273, 10, -4 }, { -5027, 10, -4 }, { 5182, 10, -4 }, { 20897, 10, -4 }, { 18132, 10, -4 }, { -5115, 10, -4 }, { 16195, 10, -4 }, { 30449, 10, -4 }, { 27684, 10, -4 }, { 33844, 10, -4 }, { -13688, 10, -4 }, { 4063, 10, -4 }, { 674, 10, -4 }, { 18266, 10, -4 }, { 25671, 10, -4 }, { 23695, 10, -4 }, { 21486, 10, -4 }, { -13645, 10, -4 }, { -3429, 10, -4 }, { 19466, 10, -4 }, { -25613, 10, -4 }, { -28389, 10, -4 }, { -25843, 10, -4 }, { -36018, 10, -4 }, { -41395, 10, -4 }, { -43761, 10, -4 }, { -35209, 10, -4 }, { -44555, 10, -4 }, { -4606, 10, -4 }, { -23, 10, -1 }, { -19845, 10, -4 }, { -8057, 10, -4 }, { -3136, 10, -4 }, { 13076, 10, -4 }, { 13591, 10, -4 }, { 35364, 10, -4 }, { 30351, 10, -4 }, { 41284, 10, -4 } }, z { { -20148, 10, -4 }, { 27654, 10, -4 }, { 2727, 10, -3 }, { 15831, 10, -4 }, { -328, 10, -2 }, { -29047, 10, -4 }, { -17602, 10, -4 }, { -13057, 10, -4 }, { -16375, 10, -4 }, { 3009, 10, -4 }, { 2389, 10, -4 }, { 4825, 10, -4 }, { 3091, 10, -4 }, { 8073, 10, -4 }, { 2682, 10, -4 }, { 408, 10, -3 }, { -10939, 10, -4 }, { 346, 10, -3 }, { -6227, 10, -4 }, { 5001, 10, -4 }, { 5472, 10, -4 }, { 4404, 10, -4 }, { -6346, 10, -4 }, { -4648, 10, -4 }, { 289, 10, -3 }, { -20093, 10, -4 }, { 3986, 10, -4 }, { 7079, 10, -4 }, { -14117, 10, -4 }, { 6259, 10, -4 }, { 16868, 10, -4 }, { -1268, 10, -3 }, { 7696, 10, -4 }, { -1773, 10, -4 }, { -3884, 10, -4 }, { 20023, 10, -4 }, { 19353, 10, -4 }, { -22804, 10, -4 }, { -1903, 10, -4 }, { 22006, 10, -4 }, { 11042, 10, -4 }, { 10182, 10, -4 }, { 19043, 10, -4 }, { 4876, 10, -4 }, { -7881, 10, -4 }, { 8108, 10, -4 }, { -379, 10, -3 }, { 13921, 10, -4 }, { -1191, 10, -3 }, { -18741, 10, -4 }, { 587, 10, -3 }, { -21999, 10, -4 }, { 2105, 10, -4 }, { -28485, 10, -4 }, { -2087, 10, -3 }, { -21734, 10, -4 }, { 2164, 10, -4 }, { 14525, 10, -4 }, { 279, 10, -3 }, { -22516, 10, -4 }, { 1372, 10, -3 }, { 20562, 10, -4 }, { 25063, 10, -4 }, { 14861, 10, -4 }, { -65, 10, -3 }, { 28722, 10, -4 }, { -10336, 10, -4 }, { 32085, 10, -4 }, { 12584, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CB7ADE00000001" }, { 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 { 1519503, 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 { 45671, 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 { "10165383 225 18409725158744997591", "10290309 65 18334856065424085170", "11135926 11 18201998820582220246", "12107698 1 17022906787233831325", "12156800 1 16403721001903470749", "12788726 201 17916289572752379808", "13726171 33 18042679520818663041", "13911987 19 18270666594258850511", "14840074 17 18272094906817769418", "14931854 50 18126541476097768149", "14955137 171 18338528541681551035", "15064986 96 18058752259603654635", "15183329 4 18131064940222902622", "15274700 242 18338796693817513650", "15276724 80 18272375248429483190", "15328829 1 17970046895885326386", "15781502 13 16808448225009258195", "15849732 13 18272380788526170195", "16110190 28 18341337798232952066", "18603816 31 16056875802492929566", "19311894 1 18130781317119232231", "19958102 18 18340765924065626606", "21033648 29 18336807750582322001", "21792961 116 18261105236716919498", "21814621 53 17386277697975808410", "23559900 14 18200300139605080712", "2818148 4 17754464778547595895", "35225 105 16300319831887701043", "469060 322 17313399880510261373", "57527306 92 17489875925781497113", "6009941 240 17168414983047379605", "7226269 152 18413383250751761992", "9896288 288 17343241631121493657" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 77531, 10, -2 }, { 1633, 10, -2 }, { 38, 10, -1 }, { 241, 10, -2 }, { 2463, 10, -2 }, { 3, 10, -1 }, { 69, 10, -2 }, { 31, 10, -2 }, { -219, 10, -2 }, { -144, 10, -2 }, { 48, 10, -2 }, { -473, 10, -2 }, { -91, 10, -2 }, { 195, 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 { 1675278, 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 { 4312, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 41, 22, 9, 51, 37, 15, 52, 33, 40, 53, 25, 32, 54, 55, 23, 42, 50, 8, 27, 56, 24, 43, 38, 39, 11, 49, 47, 20, 46, 16, 31, 26, 14, 44, 13, 18, 29, 34, 28, 2, 12, 45, 48, 10, 36, 4, 7, 21, 17, 5, 35, 30, 3, 19, 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 { "45", "1 -0.18", "10 -0.84", "11 -0.62", "12 -0.48", "13 0.37", "16 0.37", "17 0.28", "18 0.41", "19 0.2", "2 -0.34", "20 -0.15", "22 0.12", "23 0.57", "24 -0.14", "25 0.16", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.3", "32 -0.14", "33 -0.14", "34 -0.15", "35 0.18", "36 -0.15", "37 1.16", "38 1.16", "39 -0.15", "4 -0.34", "40 -0.15", "41 -0.15", "5 -0.34", "51 0.15", "52 0.4", "53 0.15", "6 -0.34", "60 0.15", "61 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.34", "8 -0.68", "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 { 1, 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 8 acceptor", "1 8 donor", "1 9 acceptor", "3 10 11 18 cation", "3 19 26 27 hydrophobe", "5 10 13 14 15 16 rings", "6 11 18 20 21 22 25 rings", "6 24 29 30 32 33 34 rings", "6 28 35 36 39 40 41 rings" } } }, count { heavy-atom 41, 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 1 } } }