PC-Compounds ::= { { id { id cid 56030403 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 14, 23, 9, 21, 9, 10, 36, 13, 21, 41, 7, 8, 30, 31, 9, 32, 33, 11, 12, 13, 17, 15, 34, 16, 35, 18, 15, 16, 37, 38, 19, 39, 20, 40, 20, 42, 43, 22, 24, 25, 26, 44, 45, 27, 46, 28, 47, 48, 49, 50, 29, 51, 29, 52, 53 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { -17212, 10, -4 }, { 45725, 10, -4 }, { -15671, 10, -4 }, { 23199, 10, -4 }, { -768, 10, -4 }, { 26067, 10, -4 }, { 29622, 10, -4 }, { 14529, 10, -4 }, { 33948, 10, -4 }, { 2345, 10, -3 }, { 16927, 10, -4 }, { 1464, 10, -4 }, { 11753, 10, -4 }, { -6802, 10, -4 }, { 6261, 10, -4 }, { -9202, 10, -4 }, { 35661, 10, -4 }, { 12266, 10, -4 }, { 36175, 10, -4 }, { 24478, 10, -4 }, { -13423, 10, -4 }, { -2457, 10, -3 }, { -2969, 10, -3 }, { -37356, 10, -4 }, { -2247, 10, -3 }, { -37216, 10, -4 }, { -48044, 10, -4 }, { -33155, 10, -4 }, { -45944, 10, -4 }, { 23687, 10, -4 }, { 34832, 10, -4 }, { 37889, 10, -4 }, { 21142, 10, -4 }, { 27054, 10, -4 }, { -521, 10, -4 }, { 14154, 10, -4 }, { 819, 10, -3 }, { -19188, 10, -4 }, { 45167, 10, -4 }, { 3732, 10, -4 }, { -435, 10, -4 }, { 45678, 10, -4 }, { 24896, 10, -4 }, { -35522, 10, -4 }, { -28331, 10, -4 }, { -39205, 10, -4 }, { -12794, 10, -4 }, { -31483, 10, -4 }, { -38745, 10, -4 }, { -46961, 10, -4 }, { -57995, 10, -4 }, { -31542, 10, -4 }, { -54266, 10, -4 } }, y { { -20974, 10, -4 }, { -5577, 10, -4 }, { 31779, 10, -4 }, { 1257, 10, -4 }, { 1572, 10, -3 }, { -30968, 10, -4 }, { -18967, 10, -4 }, { -28325, 10, -4 }, { -6996, 10, -4 }, { 13033, 10, -4 }, { -23215, 10, -4 }, { -3097, 10, -3 }, { 20182, 10, -4 }, { -23395, 10, -4 }, { -2075, 10, -3 }, { -28506, 10, -4 }, { 17632, 10, -4 }, { 31931, 10, -4 }, { 29383, 10, -4 }, { 36532, 10, -4 }, { 21457, 10, -4 }, { 14378, 10, -4 }, { -17434, 10, -4 }, { 15477, 10, -4 }, { 6475, 10, -4 }, { -8273, 10, -4 }, { 8673, 10, -4 }, { -328, 10, -4 }, { 77, 10, -3 }, { -39567, 10, -4 }, { -33977, 10, -4 }, { -21582, 10, -4 }, { -16178, 10, -4 }, { -2115, 10, -3 }, { -34977, 10, -4 }, { -1651, 10, -4 }, { -16762, 10, -4 }, { -30953, 10, -4 }, { 12739, 10, -4 }, { 38095, 10, -4 }, { 6907, 10, -4 }, { 32981, 10, -4 }, { 45687, 10, -4 }, { -26538, 10, -4 }, { -12092, 10, -4 }, { 21522, 10, -4 }, { 5608, 10, -4 }, { 866, 10, -4 }, { -13122, 10, -4 }, { -5539, 10, -4 }, { 9508, 10, -4 }, { -642, 10, -3 }, { -4521, 10, -4 } }, z { { -23372, 10, -4 }, { 9005, 10, -4 }, { -4919, 10, -4 }, { 8691, 10, -4 }, { 3486, 10, -4 }, { 11703, 10, -4 }, { 205, 10, -2 }, { 2345, 10, -4 }, { 12177, 10, -4 }, { 1161, 10, -4 }, { -1041, 10, -3 }, { 6457, 10, -4 }, { -1411, 10, -4 }, { -14943, 10, -4 }, { -19054, 10, -4 }, { -2187, 10, -4 }, { -3766, 10, -4 }, { -8911, 10, -4 }, { -11268, 10, -4 }, { -1384, 10, -3 }, { 161, 10, -3 }, { 7699, 10, -4 }, { -17426, 10, -4 }, { 2235, 10, -4 }, { 18999, 10, -4 }, { -26839, 10, -4 }, { 8071, 10, -4 }, { 24836, 10, -4 }, { 19372, 10, -4 }, { 1809, 10, -3 }, { 5815, 10, -4 }, { 27205, 10, -4 }, { 26869, 10, -4 }, { -1377, 10, -3 }, { 16362, 10, -4 }, { 12217, 10, -4 }, { -28975, 10, -4 }, { 1309, 10, -4 }, { -2229, 10, -4 }, { -11312, 10, -4 }, { 8443, 10, -4 }, { -15106, 10, -4 }, { -1967, 10, -3 }, { -15664, 10, -4 }, { -7965, 10, -4 }, { -6606, 10, -4 }, { 23851, 10, -4 }, { -28724, 10, -4 }, { -36537, 10, -4 }, { -22698, 10, -4 }, { 3803, 10, -4 }, { 33682, 10, -4 }, { 23921, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0356F4C300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 945359, 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 { 406, 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 { "11578080 2 16081081550397857020", "12156800 1 16456917950617940959", "12422481 6 17912056393141360754", "12788726 201 17771066291614218271", "13583140 156 17822567218685624943", "13642711 20 16165786556387449149", "14464042 87 17844788439130791551", "14725015 67 16174249445872719193", "14840074 17 18342738468952150537", "15274700 242 17756424129833372000", "15324884 4 17765993896298197242", "16120349 306 18270114754863863745", "16752209 62 17843684610533011469", "17138139 8 17629467855969307791", "21315764 21 17683479087923921229", "21860390 5 18188224099658099034", "23419403 2 17313098640215406347", "23559900 14 18113339699780553952", "3298306 158 18337973249961280045", "35225 105 17414461650991496771", "445580 8 18343304760052557059", "463206 1 18271514347836096321", "469060 322 17975659888853060858", "6287921 2 17272303340431953807", "6438718 38 17481458248699083852", "6669772 16 18194147259782792460", "7064713 232 17631156494991409403", "7226269 152 16969973252547285784" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56924, 10, -2 }, { 789, 10, -2 }, { 501, 10, -2 }, { 237, 10, -2 }, { 362, 10, -2 }, { 41, 10, -2 }, { 43, 10, -2 }, { 255, 10, -2 }, { -242, 10, -2 }, { -362, 10, -2 }, { 159, 10, -2 }, { 193, 10, -2 }, { -124, 10, -2 }, { -302, 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 { 1217687, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3133, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 71, 75, 18, 55, 66, 35, 61, 15, 62, 27, 74, 45, 33, 73, 36, 22, 64, 83, 9, 81, 26, 20, 89, 60, 29, 19, 85, 54, 69, 46, 40, 58, 87, 37, 88, 48, 3, 14, 84, 68, 77, 30, 39, 47, 23, 53, 59, 32, 67, 21, 65, 82, 76, 78, 8, 42, 2, 34, 44, 52, 80, 63, 16, 24, 13, 17, 90, 86, 41, 56, 49, 57, 11, 51, 79, 5, 6, 31, 4, 10, 72, 50, 28, 70, 38, 7, 43, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.36", "10 0.12", "11 -0.15", "12 -0.15", "13 0.12", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.54", "22 0.09", "23 0.28", "24 -0.15", "25 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "5 -0.55", "51 0.15", "52 0.15", "53 0.15", "6 0.14", "7 0.06", "8 -0.14", "9 0.57" } }, { 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 { 1, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "6 10 13 17 18 19 20 rings", "6 22 24 25 27 28 29 rings", "6 8 11 12 14 15 16 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }