PC-Compounds ::= { { id { id cid 2883119 }, 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 }, element { f, f, 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, 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, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 22, 27, 15, 28, 19, 29, 6, 7, 11, 9, 8, 10, 30, 9, 31, 32, 12, 13, 14, 16, 17, 20, 21, 15, 33, 18, 34, 19, 22, 35, 23, 36, 19, 37, 24, 38, 25, 39, 26, 26, 40, 27, 41, 27, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 10, below 30, parity any, 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 }, conformers { { x { { -42559, 10, -4 }, { 72311, 10, -4 }, { -11515, 10, -4 }, { -34757, 10, -4 }, { -46, 10, -3 }, { 11914, 10, -4 }, { -2385, 10, -4 }, { 11988, 10, -4 }, { 19064, 10, -4 }, { -10934, 10, -4 }, { -1042, 10, -3 }, { 32931, 10, -4 }, { -7234, 10, -4 }, { -22585, 10, -4 }, { -15213, 10, -4 }, { -21787, 10, -4 }, { -9763, 10, -4 }, { -30565, 10, -4 }, { -26878, 10, -4 }, { 39854, 10, -4 }, { 39311, 10, -4 }, { -31918, 10, -4 }, { -19893, 10, -4 }, { 53158, 10, -4 }, { 52616, 10, -4 }, { -3097, 10, -3 }, { 59539, 10, -4 }, { -16344, 10, -4 }, { -46506, 10, -4 }, { -6387, 10, -4 }, { 15951, 10, -4 }, { 13043, 10, -4 }, { 1783, 10, -4 }, { -25572, 10, -4 }, { -22831, 10, -4 }, { -1309, 10, -4 }, { -39476, 10, -4 }, { 35311, 10, -4 }, { 34146, 10, -4 }, { -19169, 10, -4 }, { 58562, 10, -4 }, { 57588, 10, -4 }, { -38862, 10, -4 }, { -27286, 10, -4 }, { -12694, 10, -4 }, { -12581, 10, -4 }, { -44065, 10, -4 }, { -53505, 10, -4 }, { -51554, 10, -4 } }, y { { 36777, 10, -4 }, { -7007, 10, -4 }, { -31116, 10, -4 }, { -38106, 10, -4 }, { 14199, 10, -4 }, { 13845, 10, -4 }, { 3974, 10, -4 }, { -793, 10, -4 }, { 5431, 10, -4 }, { -7166, 10, -4 }, { 21991, 10, -4 }, { 2185, 10, -4 }, { -1405, 10, -3 }, { -10654, 10, -4 }, { -24458, 10, -4 }, { 256, 10, -2 }, { 26778, 10, -4 }, { -21063, 10, -4 }, { -27964, 10, -4 }, { -6824, 10, -4 }, { 8089, 10, -4 }, { 33541, 10, -4 }, { 3472, 10, -3 }, { -9927, 10, -4 }, { 4986, 10, -4 }, { 381, 10, -2 }, { -4023, 10, -4 }, { -26008, 10, -4 }, { -41057, 10, -4 }, { 8275, 10, -4 }, { 3669, 10, -4 }, { -11665, 10, -4 }, { -11541, 10, -4 }, { -5359, 10, -4 }, { 22347, 10, -4 }, { 24277, 10, -4 }, { -23231, 10, -4 }, { -11584, 10, -4 }, { 15135, 10, -4 }, { 38256, 10, -4 }, { -16927, 10, -4 }, { 9579, 10, -4 }, { 44277, 10, -4 }, { -26162, 10, -4 }, { -15816, 10, -4 }, { -32398, 10, -4 }, { -4448, 10, -3 }, { -32632, 10, -4 }, { -49368, 10, -4 } }, z { { -9378, 10, -4 }, { 52, 10, -2 }, { 17387, 10, -4 }, { 3834, 10, -4 }, { -4957, 10, -4 }, { 697, 10, -4 }, { -15292, 10, -4 }, { -17796, 10, -4 }, { -609, 10, -3 }, { -10198, 10, -4 }, { 328, 10, -4 }, { -3143, 10, -4 }, { 134, 10, -3 }, { -17005, 10, -4 }, { 6092, 10, -4 }, { -7292, 10, -4 }, { 1363, 10, -3 }, { -12255, 10, -4 }, { -706, 10, -4 }, { -11235, 10, -4 }, { 7765, 10, -4 }, { -1917, 10, -4 }, { 19005, 10, -4 }, { -8417, 10, -4 }, { 10581, 10, -4 }, { 11231, 10, -4 }, { 249, 10, -3 }, { 29796, 10, -4 }, { -3694, 10, -4 }, { -24551, 10, -4 }, { -26989, 10, -4 }, { -18238, 10, -4 }, { 6845, 10, -4 }, { -26012, 10, -4 }, { -17612, 10, -4 }, { 20007, 10, -4 }, { -18043, 10, -4 }, { -19865, 10, -4 }, { 14229, 10, -4 }, { 29248, 10, -4 }, { -14722, 10, -4 }, { 19073, 10, -4 }, { 15415, 10, -4 }, { 30032, 10, -4 }, { 31426, 10, -4 }, { 37831, 10, -4 }, { -13808, 10, -4 }, { -3717, 10, -4 }, { 134, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002BFE2F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1113742, 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 { 35528, 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 { "10119406 146 17771073696586522398", "11991303 11 18263657177245364725", "12156800 1 18124844985553377561", "12160290 23 18121534355968485077", "12293681 4 18341891931256922439", "12549972 3 17774145822200100938", "12788726 201 18265623245774737406", "12977781 61 17773612524105215134", "13004483 165 18197780109712843598", "13052359 8 18411139087232030933", "131258 38 16381747669443147475", "13134695 92 17836646697044363447", "13135754 10 17825139014921921138", "13140716 1 18270969075883864125", "13540713 5 18187942711224910564", "13911987 19 16963250812331754380", "13965767 371 17126536788585661747", "14114207 22 15694319754431456939", "14844126 61 18343575265767560062", "14866123 147 18409446947273895803", "15131766 46 15695446723774652136", "15629462 23 18201142326952041575", "15775530 1 17772218356440924766", "15927050 60 18193274087782473150", "17138139 8 17983542309936373829", "20197701 30 18121220883337921069", "20587220 17 16693336728531631017", "20832881 197 18118681261013428171", "21033648 29 18049992308715957252", "21049683 118 17982429534626771984", "22182313 1 17346050991279156324", "23558518 356 18334862757388846524", "23559900 14 17824248518373054764", "24893989 43 14224028500270615152", "24941158 1 16965500430322684811", "3027735 51 18408884027427749074", "3380486 145 17628052792440426765", "376196 1 17342092603037300876", "4073 2 18341328900137010814", "4258327 124 18260844691259053676", "4409770 3 18410570674565265453", "484985 159 18260824891142885138", "497634 4 18187361065304898732", "5104073 3 18341598301955189984", "59755656 520 18195519303389967724", "6004065 56 17838043063742880711", "7226269 152 18409725184198238629", "81228 2 18410582794214128893", "9981440 41 17559948827799763276" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56056, 10, -2 }, { 1071, 10, -2 }, { 553, 10, -2 }, { 188, 10, -2 }, { 2143, 10, -2 }, { 134, 10, -2 }, { 9, 10, -1 }, { -385, 10, -2 }, { 64, 10, -2 }, { -1213, 10, -2 }, { 202, 10, -2 }, { -92, 10, -2 }, { -56, 10, -2 }, { 34, 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 { 1232584, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3057, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 27, 42, 37, 32, 23, 46, 31, 43, 18, 44, 35, 24, 28, 45, 30, 17, 34, 15, 26, 25, 38, 40, 41, 22, 47, 3, 7, 33, 13, 29, 39, 12, 5, 21, 6, 36, 8, 20, 14, 2, 16, 19, 4, 11, 9, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.19", "10 -0.14", "11 0.1", "12 0.09", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.19", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.19", "28 0.28", "29 0.28", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.43", "6 -0.49", "7 0.51", "8 0.06", "9 0.3" } }, { 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 { 56, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "5 5 6 7 8 9 rings", "6 10 13 14 15 18 19 rings", "6 11 16 17 22 23 26 rings", "6 12 20 21 24 25 27 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }