PC-Compounds ::= { { id { id cid 60579411 }, 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 }, element { s, o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 29, 30, 30, 30 }, aid2 { 20, 25, 9, 13, 19, 29, 19, 20, 42, 20, 21, 26, 29, 48, 9, 10, 11, 12, 13, 16, 14, 17, 15, 18, 19, 15, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 22, 25, 23, 24, 27, 43, 28, 44, 45, 27, 28, 46, 47, 30, 49, 50, 51 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { -5369, 10, -4 }, { 38732, 10, -4 }, { 11238, 10, -4 }, { -88316, 10, -4 }, { 11821, 10, -4 }, { -12251, 10, -4 }, { -7457, 10, -3 }, { 53948, 10, -4 }, { 52038, 10, -4 }, { 40954, 10, -4 }, { 67097, 10, -4 }, { 62385, 10, -4 }, { 32108, 10, -4 }, { 77717, 10, -4 }, { 75377, 10, -4 }, { 3751, 10, -3 }, { 70292, 10, -4 }, { 60113, 10, -4 }, { 17882, 10, -4 }, { -1906, 10, -4 }, { -23827, 10, -4 }, { -36783, 10, -4 }, { -47669, 10, -4 }, { -38493, 10, -4 }, { -22113, 10, -4 }, { -61975, 10, -4 }, { -60265, 10, -4 }, { -51089, 10, -4 }, { -86569, 10, -4 }, { -98019, 10, -4 }, { 88002, 10, -4 }, { 83886, 10, -4 }, { 37771, 10, -4 }, { 27608, 10, -4 }, { 44451, 10, -4 }, { 64927, 10, -4 }, { 67601, 10, -4 }, { 80967, 10, -4 }, { 64873, 10, -4 }, { 49458, 10, -4 }, { 64324, 10, -4 }, { 18016, 10, -4 }, { -46688, 10, -4 }, { -3017, 10, -3 }, { -29444, 10, -4 }, { -682, 10, -2 }, { -52279, 10, -4 }, { -74992, 10, -4 }, { -99281, 10, -4 }, { -95996, 10, -4 }, { -107261, 10, -4 } }, y { { 29266, 10, -4 }, { 7673, 10, -4 }, { -1446, 10, -3 }, { 3546, 10, -4 }, { 8988, 10, -4 }, { 4355, 10, -4 }, { -12257, 10, -4 }, { -9002, 10, -4 }, { 4771, 10, -4 }, { -14711, 10, -4 }, { -13947, 10, -4 }, { 14103, 10, -4 }, { -4189, 10, -4 }, { -4802, 10, -4 }, { 8968, 10, -4 }, { -29066, 10, -4 }, { -2855, 10, -3 }, { 28821, 10, -4 }, { -3795, 10, -4 }, { 12467, 10, -4 }, { 11882, 10, -4 }, { 5723, 10, -4 }, { 12345, 10, -4 }, { -689, 10, -3 }, { 2556, 10, -3 }, { -6258, 10, -4 }, { 6355, 10, -4 }, { -1288, 10, -3 }, { -7207, 10, -4 }, { -16812, 10, -4 }, { -8316, 10, -4 }, { 15746, 10, -4 }, { -33159, 10, -4 }, { -30982, 10, -4 }, { -34796, 10, -4 }, { -33899, 10, -4 }, { -32736, 10, -4 }, { -30417, 10, -4 }, { 33156, 10, -4 }, { 31297, 10, -4 }, { 33532, 10, -4 }, { 17062, 10, -4 }, { 22099, 10, -4 }, { -12229, 10, -4 }, { 33494, 10, -4 }, { 12069, 10, -4 }, { -22708, 10, -4 }, { -21451, 10, -4 }, { -18887, 10, -4 }, { -26145, 10, -4 }, { -12434, 10, -4 } }, z { { 1889, 10, -4 }, { 68, 10, -4 }, { 379, 10, -4 }, { -9013, 10, -4 }, { 1041, 10, -4 }, { 1292, 10, -4 }, { 181, 10, -3 }, { -788, 10, -4 }, { -457, 10, -4 }, { -436, 10, -4 }, { -1352, 10, -4 }, { -643, 10, -4 }, { 79, 10, -4 }, { -1551, 10, -4 }, { -1197, 10, -4 }, { -591, 10, -4 }, { -1748, 10, -4 }, { -262, 10, -4 }, { 578, 10, -4 }, { 136, 10, -3 }, { 1687, 10, -4 }, { 1724, 10, -4 }, { -3953, 10, -4 }, { 7429, 10, -4 }, { 2049, 10, -4 }, { 1787, 10, -4 }, { -3921, 10, -4 }, { 7462, 10, -4 }, { -3374, 10, -4 }, { -1346, 10, -4 }, { -2, 10, -1 }, { -1366, 10, -4 }, { 9558, 10, -4 }, { -4793, 10, -4 }, { -6796, 10, -4 }, { 6149, 10, -4 }, { -11494, 10, -4 }, { -149, 10, -4 }, { 8594, 10, -4 }, { 117, 10, -4 }, { -9204, 10, -4 }, { 1132, 10, -4 }, { -865, 10, -3 }, { 11955, 10, -4 }, { 2516, 10, -4 }, { -8533, 10, -4 }, { 11952, 10, -4 }, { 6159, 10, -4 }, { 9317, 10, -4 }, { -6676, 10, -4 }, { -5219, 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 "039C5E5300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 713611, 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 { 45775, 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 { "10050765 1 18122626046123061864", "10299344 5 18131634482818884163", "10391435 84 18260546783520514899", "10595046 47 18338801113639683672", "10835480 77 18335414617541712837", "11315181 36 18341897394792991313", "11672396 167 18265610975544724938", "11719270 70 18412542085976750850", "12082328 90 18411696557329428669", "12166972 35 18041003930012708284", "12202916 173 18410858763686941599", "12516196 113 18413670214686465249", "12522641 24 17560517421330442080", "13248334 5 18051692436986468705", "13692114 37 18334570253458801626", "13811026 1 18333734637010032411", "13885169 127 18409166585495574501", "14150022 121 16845302592832873801", "14251764 18 17989209252889574913", "14394314 77 18338241449579324273", "1454969 45 18342740731983197255", "14856354 85 16271926030062642717", "150020 25 18187364320167181511", "15183329 4 15719112448630913845", "15247644 1 16845856784614833646", "15927050 60 17695345172394471484", "17492 89 18124316000428646554", "18335252 98 18411138034616506726", "19841028 212 18114740434860926155", "20105231 36 17988370287053274678", "20721686 124 12035719908301098896", "20771845 140 16486971757640916974", "21049683 271 18341050800003204193", "21130935 74 18127410043645614882", "21197605 99 18341896269311424438", "21267235 1 18411700994004069881", "21315763 28 18411136909430352000", "21774942 28 13262661605262788999", "22149856 69 18130233670255229616", "232437 2 18411701002704891127", "23522609 53 17844835687644567816", "23559900 14 18336543910267036473", "23569917 315 18127697037835324598", "249057 3 16298390193106960615", "3004659 81 18040432205266598769", "335352 9 18409163338768908447", "335507 130 18131067130476492582", "4073 2 18186529791010608970", "4325135 7 18411419522789453276", "439807 62 18412545409779849496", "44880568 143 17458343005432563973", "45266715 3 17603586288112084050", "5219985 9 17775283872474842169", "5385378 56 10087653593287700797", "54039377 194 18341893031206451999", "6081469 158 17967247581238754671", "67123 10 18410292532519995591" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58868, 10, -2 }, { 2971, 10, -2 }, { 288, 10, -2 }, { 69, 10, -2 }, { 3349, 10, -2 }, { 43, 10, -2 }, { -1, 10, -2 }, { -1244, 10, -2 }, { 374, 10, -2 }, { -333, 10, -2 }, { -5, 10, -2 }, { 45, 10, -2 }, { -1, 10, -2 }, { 39, 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 { 1281511, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3252, 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, 40, 35, 38, 39, 21, 4, 15, 32, 6, 14, 37, 20, 13, 17, 30, 26, 24, 3, 16, 33, 25, 2, 29, 22, 36, 31, 8, 41, 10, 19, 12, 27, 9, 42, 7, 34, 18, 11, 23, 5, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 -0.18", "11 -0.14", "12 -0.14", "13 0.05", "14 -0.15", "15 -0.15", "16 0.18", "17 0.14", "18 0.14", "19 0.71", "2 -0.28", "20 0.44", "21 0.17", "22 0.05", "23 -0.15", "24 -0.15", "25 -0.11", "26 0.12", "27 -0.15", "28 -0.15", "29 0.57", "3 -0.57", "30 0.06", "31 0.15", "32 0.15", "4 -0.57", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "5 -0.49", "6 -0.57", "7 -0.55", "9 0.14" } }, { 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 { 6, 10, 0 } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 1 6 20 21 25 rings", "5 2 8 9 10 13 rings", "6 22 23 24 26 27 28 rings", "6 8 9 11 12 14 15 rings" } } }, count { heavy-atom 30, 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 42 } } }