PC-Compounds ::= { { id { id cid 17141525 }, 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 }, element { s, s, 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, 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, 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 27, 27, 28, 28, 29, 30 }, aid2 { 14, 16, 18, 17, 22, 17, 19, 23, 26, 16, 18, 39, 18, 26, 43, 10, 11, 31, 32, 12, 33, 34, 13, 35, 36, 14, 15, 14, 37, 38, 16, 17, 20, 21, 40, 24, 41, 42, 44, 45, 46, 50, 51, 52, 27, 28, 47, 48, 49, 26, 29, 30, 29, 53, 30, 54, 55, 56 }, order { single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 19, above 5, top 20, bottom 21, below 40, 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, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 39408, 10, -4 }, { 12722, 10, -4 }, { 22554, 10, -4 }, { 40504, 10, -4 }, { -67857, 10, -4 }, { -6062, 10, -4 }, { 17218, 10, -4 }, { -5124, 10, -4 }, { 77961, 10, -4 }, { 64954, 10, -4 }, { 78948, 10, -4 }, { 53098, 10, -4 }, { 67418, 10, -4 }, { 54408, 10, -4 }, { 39376, 10, -4 }, { 30882, 10, -4 }, { 34548, 10, -4 }, { 8634, 10, -4 }, { -74938, 10, -4 }, { -88479, 10, -4 }, { -76667, 10, -4 }, { 17179, 10, -4 }, { -54269, 10, -4 }, { -87024, 10, -4 }, { -26419, 10, -4 }, { -11595, 10, -4 }, { -47946, 10, -4 }, { -46669, 10, -4 }, { -3402, 10, -3 }, { -32743, 10, -4 }, { 86553, 10, -4 }, { 78395, 10, -4 }, { 6363, 10, -3 }, { 65806, 10, -4 }, { 88515, 10, -4 }, { 78791, 10, -4 }, { 6711, 10, -3 }, { 69259, 10, -4 }, { 12656, 10, -4 }, { -69498, 10, -4 }, { -9433, 10, -3 }, { -94167, 10, -4 }, { -10962, 10, -4 }, { -81773, 10, -4 }, { -66945, 10, -4 }, { -82427, 10, -4 }, { -81184, 10, -4 }, { -96885, 10, -4 }, { -82098, 10, -4 }, { 24057, 10, -4 }, { 15247, 10, -4 }, { 772, 10, -3 }, { -537, 10, -2 }, { -51545, 10, -4 }, { -29274, 10, -4 }, { -27237, 10, -4 } }, y { { 19257, 10, -4 }, { 29355, 10, -4 }, { -20501, 10, -4 }, { -29782, 10, -4 }, { 4707, 10, -4 }, { -7988, 10, -4 }, { 5372, 10, -4 }, { 12666, 10, -4 }, { -3764, 10, -4 }, { -11519, 10, -4 }, { 8771, 10, -4 }, { -24, 10, -2 }, { 18568, 10, -4 }, { 11236, 10, -4 }, { -6239, 10, -4 }, { 4552, 10, -4 }, { -19707, 10, -4 }, { 15285, 10, -4 }, { -1351, 10, -4 }, { -6363, 10, -4 }, { 891, 10, -3 }, { -33605, 10, -4 }, { 3985, 10, -4 }, { -1665, 10, -3 }, { 2506, 10, -4 }, { 1717, 10, -4 }, { -8449, 10, -4 }, { 15678, 10, -4 }, { -9187, 10, -4 }, { 14939, 10, -4 }, { -10317, 10, -4 }, { -765, 10, -4 }, { -18995, 10, -4 }, { -16886, 10, -4 }, { 13828, 10, -4 }, { 5739, 10, -4 }, { 26104, 10, -4 }, { 23802, 10, -4 }, { -3528, 10, -4 }, { -9951, 10, -4 }, { 2055, 10, -4 }, { -10775, 10, -4 }, { 19815, 10, -4 }, { 1787, 10, -3 }, { 12182, 10, -4 }, { 4793, 10, -4 }, { -2527, 10, -3 }, { -20245, 10, -4 }, { -12373, 10, -4 }, { -39567, 10, -4 }, { -38482, 10, -4 }, { -32563, 10, -4 }, { -17658, 10, -4 }, { 25388, 10, -4 }, { -18965, 10, -4 }, { 24295, 10, -4 } }, z { { 3084, 10, -4 }, { -12561, 10, -4 }, { -869, 10, -3 }, { 2139, 10, -4 }, { 45, 10, -2 }, { 8326, 10, -4 }, { 8, 10, -2 }, { -2708, 10, -4 }, { -2671, 10, -4 }, { -53, 10, -4 }, { 6147, 10, -4 }, { 637, 10, -4 }, { 3447, 10, -4 }, { 2461, 10, -4 }, { -171, 10, -4 }, { 1004, 10, -4 }, { -1949, 10, -4 }, { -4341, 10, -4 }, { -6303, 10, -4 }, { -1238, 10, -4 }, { -17422, 10, -4 }, { -10808, 10, -4 }, { 4179, 10, -4 }, { 99, 10, -2 }, { 3563, 10, -4 }, { 3243, 10, -4 }, { 4094, 10, -4 }, { 3956, 10, -4 }, { 3787, 10, -4 }, { 3649, 10, -4 }, { -846, 10, -4 }, { -13221, 10, -4 }, { -7954, 10, -4 }, { 9477, 10, -4 }, { 4418, 10, -4 }, { 16696, 10, -4 }, { 11397, 10, -4 }, { -6018, 10, -4 }, { 2618, 10, -4 }, { -10409, 10, -4 }, { 2665, 10, -4 }, { -9505, 10, -4 }, { -6944, 10, -4 }, { -13723, 10, -4 }, { -21257, 10, -4 }, { -25768, 10, -4 }, { 6524, 10, -4 }, { 13011, 10, -4 }, { 18687, 10, -4 }, { -16876, 10, -4 }, { -1208, 10, -4 }, { -16189, 10, -4 }, { 445, 10, -3 }, { 4101, 10, -4 }, { 3721, 10, -4 }, { 3863, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01058F1500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 899257, 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 { 50839, 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 18271804662467672376", "10299344 5 17846779611543334939", "10411042 1 17908989808520961478", "10595046 47 18202284654612697729", "11315181 36 18412547626573954489", "11719270 70 18342737404127672434", "11828532 37 16878802615770046193", "12202916 173 18186801374588414402", "12516196 113 18412545405759578416", "12838862 33 18340752806902934968", "13402501 40 18407761426614276696", "13533116 47 18202281386100309393", "1361 2 18411700971854370466", "13811026 1 18335142003050384995", "14117953 113 18408890637956696828", "14118638 360 18272654511208022841", "14251764 18 18202565081359152425", "14251764 46 18260828215953708072", "1454969 45 18412263948041338780", "15183329 4 18407759218399849585", "15439362 3 15721104888640119020", "1577012 14 18272655593845970601", "15840311 113 18187650237168971684", "15849732 13 18409728477990047669", "15927050 60 17765717215450014212", "16120349 18 18340203085233235056", "16990366 60 17838063607183952718", "18335252 98 18411141355549691723", "18365409 1 18058727051696959095", "20771845 140 16415474906080357238", "21150785 3 17917709110988407969", "21197605 99 18412547604571830838", "22224240 67 18201434796791431632", "23559900 14 18339357590877313385", "249057 3 18186802521697538105", "335352 9 18413394229405712478", "34797466 226 17418381298207101732", "3633792 109 18411981321808028177", "4073 2 18188215393860039266", "4325135 7 18273213101632520991", "45266715 3 17822292353584897938", "59521120 56 16558457703773220823", "6004065 56 18409450310059208769", "6081469 158 18040432158132559614", "99344 41 18412826872441298847", "9962374 69 18337105787200592403" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59165, 10, -2 }, { 2685, 10, -2 }, { 274, 10, -2 }, { 98, 10, -2 }, { 3, 10, 1 }, { 108, 10, -2 }, { -26, 10, -2 }, { 232, 10, -2 }, { 13, 10, -1 }, { -285, 10, -2 }, { -75, 10, -2 }, { 97, 10, -2 }, { -8, 10, -2 }, { 134, 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 { 1223737, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3405, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 85, 56, 55, 96, 71, 44, 75, 19, 51, 32, 66, 86, 98, 67, 82, 68, 95, 84, 65, 14, 41, 78, 34, 76, 43, 61, 81, 25, 87, 97, 58, 37, 38, 72, 83, 64, 89, 15, 53, 4, 63, 42, 26, 39, 36, 80, 62, 2, 94, 40, 50, 90, 21, 54, 9, 92, 91, 20, 73, 57, 5, 52, 3, 30, 46, 45, 69, 29, 49, 18, 16, 93, 79, 77, 11, 23, 47, 35, 22, 27, 6, 74, 31, 7, 17, 48, 59, 13, 12, 8, 28, 60, 70, 88, 10, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 0.18", "12 -0.18", "13 0.18", "14 -0.14", "15 -0.09", "16 0.1", "17 0.81", "18 0.5", "19 0.28", "2 -0.38", "22 0.28", "23 0.08", "25 0.09", "26 0.54", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.43", "30 -0.15", "39 0.37", "4 -0.57", "43 0.37", "5 -0.36", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.57", "7 -0.49", "8 -0.49" } }, { 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 { "10", "1 2 acceptor", "1 24 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 12 14 15 16 rings", "6 23 25 27 28 29 30 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 30, 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 11 } } }