PC-Compounds ::= { { id { id cid 10198481 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 13, 14, 4, 6, 10, 11, 12, 30, 5, 8, 7, 9, 7, 13, 15, 11, 18, 19, 12, 20, 21, 14, 22, 23, 24, 25, 26, 27, 16, 28, 29, 17, 31, 17, 32, 33 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 31142, 10, -4 }, { 2675, 10, -4 }, { -40541, 10, -4 }, { -10222, 10, -4 }, { -10061, 10, -4 }, { 11017, 10, -4 }, { 3524, 10, -4 }, { -21865, 10, -4 }, { -22065, 10, -4 }, { 8671, 10, -4 }, { -33382, 10, -4 }, { -33569, 10, -4 }, { 24773, 10, -4 }, { 23581, 10, -4 }, { 10443, 10, -4 }, { 3149, 10, -3 }, { 24389, 10, -4 }, { -25315, 10, -4 }, { -18876, 10, -4 }, { -19259, 10, -4 }, { -25458, 10, -4 }, { 7598, 10, -4 }, { 3265, 10, -4 }, { -40651, 10, -4 }, { -29996, 10, -4 }, { -3022, 10, -3 }, { -40942, 10, -4 }, { 28441, 10, -4 }, { 24584, 10, -4 }, { -49516, 10, -4 }, { 521, 10, -3 }, { 42229, 10, -4 }, { 29742, 10, -4 } }, y { { 12653, 10, -4 }, { 10821, 10, -4 }, { -107, 10, -4 }, { 6767, 10, -4 }, { -7173, 10, -4 }, { 36, 10, -4 }, { -11474, 10, -4 }, { 16054, 10, -4 }, { -15843, 10, -4 }, { 23944, 10, -4 }, { 11901, 10, -4 }, { -12617, 10, -4 }, { 543, 10, -4 }, { 23395, 10, -4 }, { -23734, 10, -4 }, { -11585, 10, -4 }, { -23582, 10, -4 }, { 16518, 10, -4 }, { 26234, 10, -4 }, { -26346, 10, -4 }, { -14983, 10, -4 }, { 26508, 10, -4 }, { 31154, 10, -4 }, { 2012, 10, -3 }, { 10912, 10, -4 }, { -12826, 10, -4 }, { -20679, 10, -4 }, { 32795, 10, -4 }, { 22387, 10, -4 }, { -301, 10, -4 }, { -33199, 10, -4 }, { -11826, 10, -4 }, { -33031, 10, -4 } }, z { { -2984, 10, -4 }, { 803, 10, -4 }, { -1443, 10, -4 }, { 253, 10, -3 }, { 3155, 10, -4 }, { 177, 10, -4 }, { 1485, 10, -4 }, { 3446, 10, -4 }, { 5132, 10, -4 }, { -842, 10, -4 }, { -5769, 10, -4 }, { -4452, 10, -4 }, { -161, 10, -3 }, { 3192, 10, -4 }, { 878, 10, -4 }, { -2509, 10, -4 }, { -1189, 10, -4 }, { 1385, 10, -3 }, { 702, 10, -4 }, { 3676, 10, -4 }, { 15534, 10, -4 }, { -11435, 10, -4 }, { 5346, 10, -4 }, { -571, 10, -3 }, { -16161, 10, -4 }, { -14899, 10, -4 }, { -3448, 10, -4 }, { 371, 10, -4 }, { 14083, 10, -4 }, { -6305, 10, -4 }, { 1843, 10, -4 }, { -4127, 10, -4 }, { -1789, 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 "009B9DD100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 379786, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40865, 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 { "10608611 8 18408038515954695821", "10967382 1 18338517542185870585", "11471102 20 18410570699839151415", "11680986 33 18410014355218305857", "116883 192 17838339575383685678", "12553582 1 17978798908677297866", "13140716 1 18338239271502696050", "13380535 76 18335698411562678274", "13897977 150 18409729590465542241", "14790565 3 16828420437628189864", "15196674 1 18410293605407231735", "15219456 202 18335985354354581475", "15375462 6 18338517555302939655", "15442244 35 18268149755886179433", "15536298 74 18343582936700015088", "16945 1 18194126209430344056", "18186145 218 18271537479944377009", "193761 8 18410577283686334595", "19591789 44 17546172260188157186", "200 152 18131910459936892455", "20645477 70 18343017787897723815", "21267235 1 18339371764105722923", "21501502 16 18411140216633972977", "21634736 98 18341049635865794926", "221490 88 18409174319792729723", "2334 1 18410299137567793122", "23402539 116 17908131084631253622", "23419403 2 17336984297905484520", "23463225 33 18338235955656269098", "23493267 7 17532375464108444440", "23559900 14 18341323406071791282", "238 59 16092024758097147469", "25 1 18335137613398402181", "2748010 2 18337679701709674152", "2871803 45 18266732657698191887", "3071541 158 18334296426921201252", "335352 9 18194402178216926445", "34934 24 18193551177713177362", "5104073 3 18410013239080710587", "7364860 26 18413387644155159144", "74978 22 18339081488798603371", "7832392 63 18196655098974955609", "81228 2 17764598611911268778", "84936 182 18130786827609798112", "8809292 202 18260835903544416795", "9709674 26 18410295821858912935" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33402, 10, -2 }, { 58, 10, -1 }, { 283, 10, -2 }, { 69, 10, -2 }, { 309, 10, -2 }, { 27, 10, -2 }, { 0, 10, 0 }, { -3, 10, -1 }, { 83, 10, -2 }, { -143, 10, -2 }, { -9, 10, -2 }, { 13, 10, -2 }, { -1, 10, -2 }, { 17, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 743299, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1748, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.36", "10 0.26", "11 0.27", "12 0.27", "13 0.08", "14 0.28", "15 -0.15", "16 -0.15", "17 -0.15", "2 0.05", "3 -0.9", "30 0.36", "31 0.15", "32 0.15", "33 0.15", "4 -0.33", "5 -0.18", "6 -0.15", "8 0.18", "9 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 16, 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 cation", "1 3 cation", "1 3 donor", "5 2 4 5 6 7 rings", "6 1 2 6 10 13 14 rings", "6 6 7 13 15 16 17 rings", "7 3 4 5 8 9 11 12 rings" } } }, count { heavy-atom 17, 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 1 } } }