PC-Compounds ::= { { id { id cid 70551789 }, 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 }, element { f, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 19, 11, 50, 15, 52, 21, 26, 57, 28, 8, 11, 13, 18, 9, 12, 29, 10, 17, 30, 15, 16, 31, 14, 21, 14, 32, 33, 15, 34, 35, 22, 36, 37, 20, 23, 24, 19, 38, 39, 40, 41, 42, 20, 43, 25, 26, 44, 45, 46, 47, 48, 49, 27, 51, 28, 53, 54, 55, 28, 56 }, order { single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 13, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 12, bottom 9, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 17, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 15, bottom 16, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 7, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 22, bottom 12, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 13, bottom 10, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 20, bottom 23, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 17, bottom 20, below 43, 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 }, conformers { { x { { 33797, 10, -4 }, { -3021, 10, -3 }, { 1054, 10, -3 }, { -51094, 10, -4 }, { -56289, 10, -4 }, { 5709, 10, -3 }, { -18212, 10, -4 }, { -9896, 10, -4 }, { 414, 10, -3 }, { 1039, 10, -3 }, { -31489, 10, -4 }, { -19392, 10, -4 }, { -10548, 10, -4 }, { -33069, 10, -4 }, { 4884, 10, -4 }, { 25949, 10, -4 }, { 12748, 10, -4 }, { -20939, 10, -4 }, { 27552, 10, -4 }, { 32826, 10, -4 }, { -43247, 10, -4 }, { -44486, 10, -4 }, { 28364, 10, -4 }, { 32237, 10, -4 }, { 42828, 10, -4 }, { -44832, 10, -4 }, { 42261, 10, -4 }, { 48098, 10, -4 }, { -8413, 10, -4 }, { 3374, 10, -4 }, { 6333, 10, -4 }, { -19759, 10, -4 }, { -16308, 10, -4 }, { -13681, 10, -4 }, { -12665, 10, -4 }, { -3457, 10, -3 }, { 7412, 10, -4 }, { 8939, 10, -4 }, { 11715, 10, -4 }, { -26976, 10, -4 }, { -11877, 10, -4 }, { -2639, 10, -3 }, { 29362, 10, -4 }, { -43856, 10, -4 }, { -54245, 10, -4 }, { -4415, 10, -3 }, { 23582, 10, -4 }, { 39072, 10, -4 }, { 24343, 10, -4 }, { -27489, 10, -4 }, { 28224, 10, -4 }, { 6898, 10, -4 }, { 475, 10, -2 }, { -36119, 10, -4 }, { -46378, 10, -4 }, { 46274, 10, -4 }, { -56627, 10, -4 } }, y { { 28018, 10, -4 }, { -1746, 10, -4 }, { -24998, 10, -4 }, { -2033, 10, -4 }, { -26342, 10, -4 }, { -15229, 10, -4 }, { -1048, 10, -4 }, { 11161, 10, -4 }, { 12224, 10, -4 }, { -1984, 10, -4 }, { 203, 10, -3 }, { 22935, 10, -4 }, { -13753, 10, -4 }, { 17558, 10, -4 }, { -11979, 10, -4 }, { -1359, 10, -4 }, { 20807, 10, -4 }, { -1538, 10, -4 }, { 21145, 10, -4 }, { 7122, 10, -4 }, { -6177, 10, -4 }, { 23027, 10, -4 }, { 5129, 10, -4 }, { -15121, 10, -4 }, { 2631, 10, -4 }, { -19712, 10, -4 }, { -19661, 10, -4 }, { -11107, 10, -4 }, { 10363, 10, -4 }, { 17529, 10, -4 }, { -5644, 10, -4 }, { 25967, 10, -4 }, { 3169, 10, -3 }, { -17955, 10, -4 }, { -21868, 10, -4 }, { 21296, 10, -4 }, { -8228, 10, -4 }, { 31097, 10, -4 }, { 17184, 10, -4 }, { 6874, 10, -4 }, { -1429, 10, -4 }, { -10672, 10, -4 }, { 26844, 10, -4 }, { 20002, 10, -4 }, { 20264, 10, -4 }, { 33991, 10, -4 }, { 14919, 10, -4 }, { 6514, 10, -4 }, { -1136, 10, -4 }, { -10935, 10, -4 }, { -21787, 10, -4 }, { -30361, 10, -4 }, { 8866, 10, -4 }, { -25937, 10, -4 }, { -18629, 10, -4 }, { -2964, 10, -3 }, { -35077, 10, -4 } }, z { { -11658, 10, -4 }, { -18897, 10, -4 }, { -2043, 10, -4 }, { 7818, 10, -4 }, { -2379, 10, -4 }, { -13855, 10, -4 }, { 2532, 10, -4 }, { -1694, 10, -4 }, { 4701, 10, -4 }, { 7568, 10, -4 }, { -5117, 10, -4 }, { 347, 10, -4 }, { -1907, 10, -4 }, { -4597, 10, -4 }, { -302, 10, -3 }, { 10304, 10, -4 }, { -4884, 10, -4 }, { 17818, 10, -4 }, { -1643, 10, -4 }, { -293, 10, -4 }, { -7, 10, -2 }, { 3917, 10, -4 }, { 24231, 10, -4 }, { 11485, 10, -4 }, { -8033, 10, -4 }, { -7293, 10, -4 }, { 3895, 10, -4 }, { -6604, 10, -4 }, { -1259, 10, -3 }, { 14276, 10, -4 }, { 17074, 10, -4 }, { 10871, 10, -4 }, { -5466, 10, -4 }, { -11462, 10, -4 }, { 5199, 10, -4 }, { -14821, 10, -4 }, { -13014, 10, -4 }, { -5067, 10, -4 }, { -15208, 10, -4 }, { 21305, 10, -4 }, { 23871, 10, -4 }, { 20472, 10, -4 }, { 7515, 10, -4 }, { 14403, 10, -4 }, { -194, 10, -4 }, { 3839, 10, -4 }, { 25254, 10, -4 }, { 26206, 10, -4 }, { 32297, 10, -4 }, { -20049, 10, -4 }, { 191, 10, -2 }, { -929, 10, -3 }, { -15578, 10, -4 }, { -516, 10, -3 }, { -18053, 10, -4 }, { 5206, 10, -4 }, { -6639, 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 "043488ED00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1140757, 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 { 61019, 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 { "10062212 137 18341322315118611861", "10366900 7 17312823779398375176", "10369192 42 17485058011726375296", "11578080 2 16807847629994372247", "11796584 16 18130228138579814998", "12236239 1 18060706099601181929", "12403259 226 18412819200981374921", "12403259 415 18131343098883292496", "12553582 1 18115582647924818584", "12916754 54 18413390960081025161", "13009979 54 18202009785259050984", "13140716 1 18341322306281186473", "13224815 77 18343858926819009065", "13583140 156 16950268633559869121", "13675066 3 17988632000088429001", "13782708 43 17131825521831461711", "13944108 23 16023354707750364157", "15196674 1 18410855451638746364", "15788980 27 14117795795332947531", "1601671 61 18265052427710436852", "17349148 13 18260264148844423155", "17492 89 18409724062885376059", "17844677 252 18410578383387983305", "18186145 218 17386000646161440456", "18681886 176 18411416233219161336", "19591789 44 18412543245126849175", "20028762 73 18201434813397431863", "20645477 70 18261954145650976148", "20691752 17 17385439912485074704", "21033648 29 17845351315605110314", "21267235 1 18410301306753241283", "21857420 4 16334080498783692790", "22393880 68 18334007272548331100", "23522609 53 18122660259807019049", "23559900 14 18341608166324079736", "296302 2 12396304755118989704", "312423 11 18410859879808096261", "335352 9 18266458715756462941", "3380486 145 17609802033881886587", "34797466 226 14779559966960322743", "350125 39 18413110550256158403", "4280585 95 17620761583467428902", "44062 13 18341890745418654565", "5104073 3 18343293752056691865", "59755656 215 18270398283420237895", "633830 44 18259700094878769337", "9709674 26 18260268581108280537" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53961, 10, -2 }, { 1121, 10, -2 }, { 278, 10, -2 }, { 137, 10, -2 }, { 21, 10, -1 }, { 3, 10, -1 }, { -45, 10, -2 }, { -425, 10, -2 }, { 195, 10, -2 }, { 69, 10, -2 }, { 55, 10, -2 }, { -77, 10, -2 }, { 1, 10, -2 }, { -48, 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 { 1167859, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2964, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 2, 6, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.34", "11 0.34", "15 0.28", "16 0.28", "19 0.48", "2 -0.68", "20 -0.28", "21 0.45", "24 -0.29", "25 -0.14", "26 0.34", "27 -0.14", "28 0.54", "3 -0.68", "4 -0.57", "5 -0.68", "50 0.4", "51 0.15", "52 0.4", "53 0.15", "56 0.15", "57 0.4", "6 -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 { 34, 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 { "12", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "5 7 8 11 12 14 rings", "6 16 20 24 25 27 28 rings", "6 7 8 9 10 13 15 rings", "6 9 10 16 17 19 20 rings" } } }, count { heavy-atom 28, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }