PC-Compounds ::= { { id { id cid 70035105 }, 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 }, 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, 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, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 30, 30, 31, 33, 33, 34, 35, 35, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 32, 12, 17, 16, 21, 62, 24, 31, 37, 29, 65, 29, 34, 38, 15, 16, 18, 14, 53, 54, 14, 16, 39, 15, 21, 22, 23, 20, 24, 40, 41, 19, 25, 42, 19, 26, 27, 29, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 28, 31, 33, 30, 55, 32, 56, 57, 58, 59, 32, 60, 34, 35, 61, 36, 36, 63, 64, 66, 67, 68, 69, 70, 71 }, order { single, single, single, double, single, single, double, single, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 2, top 16, bottom 14, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 12, bottom 20, below 24, parity any, type tetrahedral }, tetrahedral { center 17, above 2, top 19, bottom 25, below 42, 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, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 18606, 10, -4 }, { 4429, 10, -4 }, { -27513, 10, -4 }, { -28742, 10, -4 }, { -459, 10, -3 }, { 28382, 10, -4 }, { -34397, 10, -4 }, { -14701, 10, -4 }, { 54572, 10, -4 }, { -21485, 10, -4 }, { 1453, 10, -4 }, { -8317, 10, -4 }, { -33212, 10, -4 }, { -10195, 10, -4 }, { -34029, 10, -4 }, { -1988, 10, -3 }, { 6887, 10, -4 }, { -11603, 10, -4 }, { 2261, 10, -4 }, { -22715, 10, -4 }, { -29293, 10, -4 }, { -47077, 10, -4 }, { -23006, 10, -4 }, { -10453, 10, -4 }, { 21374, 10, -4 }, { -15708, 10, -4 }, { 11432, 10, -4 }, { -18619, 10, -4 }, { -23212, 10, -4 }, { -6414, 10, -4 }, { 31431, 10, -4 }, { 7127, 10, -4 }, { 24539, 10, -4 }, { 44652, 10, -4 }, { 3776, 10, -3 }, { 47817, 10, -4 }, { 34626, 10, -4 }, { 67809, 10, -4 }, { -8115, 10, -4 }, { -38105, 10, -4 }, { -41598, 10, -4 }, { 977, 10, -4 }, { -31907, 10, -4 }, { -2346, 10, -3 }, { -19409, 10, -4 }, { -36595, 10, -4 }, { -54699, 10, -4 }, { -47088, 10, -4 }, { -50191, 10, -4 }, { -12686, 10, -4 }, { -23592, 10, -4 }, { -25004, 10, -4 }, { 9973, 10, -4 }, { 627, 10, -4 }, { -26126, 10, -4 }, { 22113, 10, -4 }, { -1565, 10, -3 }, { -16694, 10, -4 }, { -29279, 10, -4 }, { -9931, 10, -4 }, { 16813, 10, -4 }, { -26283, 10, -4 }, { 40214, 10, -4 }, { 5785, 10, -3 }, { -34715, 10, -4 }, { 27324, 10, -4 }, { 37912, 10, -4 }, { 43105, 10, -4 }, { 68693, 10, -4 }, { 71278, 10, -4 }, { 74399, 10, -4 } }, y { { -31815, 10, -4 }, { 9889, 10, -4 }, { 9655, 10, -4 }, { -28811, 10, -4 }, { 23779, 10, -4 }, { 12725, 10, -4 }, { 25505, 10, -4 }, { 35914, 10, -4 }, { 8419, 10, -4 }, { -7508, 10, -4 }, { 35825, 10, -4 }, { 13637, 10, -4 }, { -25483, 10, -4 }, { 28365, 10, -4 }, { -14694, 10, -4 }, { 5127, 10, -4 }, { -416, 10, -3 }, { -13653, 10, -4 }, { -11666, 10, -4 }, { 34267, 10, -4 }, { -19053, 10, -4 }, { -32119, 10, -4 }, { -36369, 10, -4 }, { 31091, 10, -4 }, { -632, 10, -3 }, { -21887, 10, -4 }, { -17224, 10, -4 }, { 42735, 10, -4 }, { 32282, 10, -4 }, { -27501, 10, -4 }, { 225, 10, -3 }, { -25051, 10, -4 }, { -17021, 10, -4 }, { 121, 10, -4 }, { -1915, 10, -3 }, { -10579, 10, -4 }, { 12945, 10, -4 }, { 5529, 10, -4 }, { 12621, 10, -4 }, { -18773, 10, -4 }, { -7326, 10, -4 }, { -7829, 10, -4 }, { 30181, 10, -4 }, { 45121, 10, -4 }, { -14401, 10, -4 }, { -1144, 10, -3 }, { -24801, 10, -4 }, { -4009, 10, -3 }, { -3658, 10, -3 }, { -32795, 10, -4 }, { -44823, 10, -4 }, { -40446, 10, -4 }, { 32439, 10, -4 }, { 45714, 10, -4 }, { -23748, 10, -4 }, { -1575, 10, -3 }, { 51942, 10, -4 }, { 4407, 10, -3 }, { 40784, 10, -4 }, { -33613, 10, -4 }, { -23798, 10, -4 }, { -24167, 10, -4 }, { -2749, 10, -3 }, { -12849, 10, -4 }, { 24035, 10, -4 }, { 1668, 10, -3 }, { 3018, 10, -4 }, { 19851, 10, -4 }, { 6429, 10, -4 }, { -4186, 10, -4 }, { 13112, 10, -4 } }, z { { -39183, 10, -4 }, { 3131, 10, -4 }, { 12289, 10, -4 }, { 34833, 10, -4 }, { 25026, 10, -4 }, { -4522, 10, -4 }, { -23879, 10, -4 }, { -28147, 10, -4 }, { 3282, 10, -4 }, { -2234, 10, -4 }, { -3249, 10, -4 }, { -1735, 10, -4 }, { 11001, 10, -4 }, { 1812, 10, -4 }, { -43, 10, -4 }, { 3723, 10, -4 }, { 3988, 10, -4 }, { -10683, 10, -4 }, { -8461, 10, -4 }, { -5114, 10, -4 }, { 24493, 10, -4 }, { 12259, 10, -4 }, { 7159, 10, -4 }, { 17003, 10, -4 }, { 8131, 10, -4 }, { -21334, 10, -4 }, { -17577, 10, -4 }, { 22076, 10, -4 }, { -20155, 10, -4 }, { -30075, 10, -4 }, { 3663, 10, -4 }, { -28285, 10, -4 }, { 16502, 10, -4 }, { 7564, 10, -4 }, { 20403, 10, -4 }, { 15933, 10, -4 }, { -17337, 10, -4 }, { 7739, 10, -4 }, { -1266, 10, -3 }, { -9315, 10, -4 }, { 2996, 10, -4 }, { 12494, 10, -4 }, { -755, 10, -4 }, { -3626, 10, -4 }, { 23987, 10, -4 }, { 27445, 10, -4 }, { 15162, 10, -4 }, { 19775, 10, -4 }, { 2744, 10, -4 }, { 7642, 10, -4 }, { 14126, 10, -4 }, { -2799, 10, -4 }, { 1205, 10, -4 }, { -929, 10, -4 }, { -23682, 10, -4 }, { -16288, 10, -4 }, { 17, 10, -1 }, { 32768, 10, -4 }, { 20738, 10, -4 }, { -38347, 10, -4 }, { 20038, 10, -4 }, { 43015, 10, -4 }, { 26915, 10, -4 }, { 19368, 10, -4 }, { -33573, 10, -4 }, { -24575, 10, -4 }, { -20602, 10, -4 }, { -17184, 10, -4 }, { 1862, 10, -3 }, { 4057, 10, -4 }, { 3381, 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 "042CA6A100000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1504586, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 813, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10032420 55 17831253360861671269", "10165383 225 16988295269140414194", "10305334 12 17687444794448612058", "10369192 42 15045787157910720664", "10906281 52 18342460288384485753", "11578080 2 17273441390415999595", "11763715 3 17386873714196704142", "12160290 23 18341609270099124085", "12422481 6 18058190395875993570", "12788726 201 18268408218417861170", "133893 2 17333349698857853311", "13911987 19 17986931016972655508", "14400156 147 16233972182048309354", "14856354 85 18263085582177507890", "14955137 171 17697062561742256999", "15775530 1 17914346675244637934", "19315092 285 17024029457283231930", "19319366 153 17254573006300368380", "20600515 1 18190764066493280371", "21033648 29 16772975699365008907", "22121540 332 16986342407692914049", "22907989 373 18058142008795308564", "23419403 2 14684899832965747399", "23558518 356 17768246813088196713", "23598288 3 18337654348607682514", "244849 19 12458845101431082711", "3380486 145 18059852896217171055", "3493558 16 17313377976292843983", "35225 105 17755328702634565539", "352729 6 18200300014449486100", "376196 1 17551199919119899128", "4409770 3 18200294581231233604", "469060 322 17702930539725815015", "497634 4 17530955874712850014", "57527306 92 17833296450696925636", "9981440 41 17557681595989397842" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72698, 10, -2 }, { 845, 10, -2 }, { 567, 10, -2 }, { 351, 10, -2 }, { 1242, 10, -2 }, { 314, 10, -2 }, { -141, 10, -2 }, { -145, 10, -2 }, { 471, 10, -2 }, { -6, 10, 0 }, { -136, 10, -2 }, { -113, 10, -2 }, { -213, 10, -2 }, { 244, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 15383, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4069, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 14, 18, 12, 8, 16, 23, 19, 25, 20, 13, 9, 22, 5, 15, 17, 7, 4, 10, 24, 11, 21, 6, 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.18", "10 -0.48", "11 -0.99", "12 0.34", "14 0.33", "15 0.3", "16 0.57", "17 0.57", "18 0.12", "19 -0.14", "2 -0.56", "20 0.06", "21 0.28", "24 0.45", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.06", "29 0.66", "3 -0.57", "30 -0.15", "31 0.08", "32 0.18", "33 -0.15", "34 0.08", "35 -0.15", "36 -0.15", "37 0.28", "38 0.28", "4 -0.68", "5 -0.57", "53 0.36", "54 0.36", "55 0.15", "56 0.15", "6 -0.36", "60 0.15", "61 0.15", "62 0.4", "63 0.15", "64 0.15", "65 0.5", "7 -0.65", "8 -0.57", "9 -0.36" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 108, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 13 22 23 hydrophobe", "3 7 8 29 anion", "6 18 19 26 27 30 32 rings", "6 25 31 33 34 35 36 rings", "7 2 10 12 16 17 18 19 rings" } } }, count { heavy-atom 38, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }