PC-Compounds ::= { { id { id cid 70150383 }, 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 }, element { br, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18 }, aid2 { 11, 6, 18, 4, 6, 7, 9, 19, 20, 8, 10, 11, 8, 11, 21, 22, 12, 13, 14, 23, 24, 15, 25, 16, 26, 27, 28, 29, 17, 30, 17, 31, 32, 33, 34, 35 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 31183, 10, -4 }, { 638, 10, -4 }, { 1784, 10, -4 }, { -12204, 10, -4 }, { 27552, 10, -4 }, { 7502, 10, -4 }, { 8949, 10, -4 }, { 20385, 10, -4 }, { -22943, 10, -4 }, { 41324, 10, -4 }, { 21833, 10, -4 }, { -25383, 10, -4 }, { -30545, 10, -4 }, { 41734, 10, -4 }, { -35429, 10, -4 }, { -40591, 10, -4 }, { -43032, 10, -4 }, { 7241, 10, -4 }, { -12824, 10, -4 }, { -14008, 10, -4 }, { 4483, 10, -4 }, { 25287, 10, -4 }, { 4835, 10, -3 }, { 45159, 10, -4 }, { -19599, 10, -4 }, { -28761, 10, -4 }, { 38495, 10, -4 }, { 51948, 10, -4 }, { 35302, 10, -4 }, { -3734, 10, -3 }, { -46512, 10, -4 }, { -50856, 10, -4 }, { 337, 10, -4 }, { 1621, 10, -3 }, { 9298, 10, -4 } }, y { { -27895, 10, -4 }, { 24251, 10, -4 }, { 1174, 10, -4 }, { 1685, 10, -4 }, { -98, 10, -4 }, { 12495, 10, -4 }, { -10782, 10, -4 }, { 11859, 10, -4 }, { -1703, 10, -4 }, { -303, 10, -4 }, { -11419, 10, -4 }, { -15022, 10, -4 }, { 8451, 10, -4 }, { -7074, 10, -4 }, { -18189, 10, -4 }, { 5286, 10, -4 }, { -8035, 10, -4 }, { 3532, 10, -3 }, { -518, 10, -3 }, { 11553, 10, -4 }, { -19583, 10, -4 }, { 2034, 10, -3 }, { -5151, 10, -4 }, { 9925, 10, -4 }, { -23057, 10, -4 }, { 18873, 10, -4 }, { -17502, 10, -4 }, { -6862, 10, -4 }, { -1796, 10, -4 }, { -2856, 10, -3 }, { 13191, 10, -4 }, { -10499, 10, -4 }, { 43809, 10, -4 }, { 38253, 10, -4 }, { 33455, 10, -4 } }, z { { -5758, 10, -4 }, { -3296, 10, -4 }, { -9668, 10, -4 }, { -15475, 10, -4 }, { 95, 10, -3 }, { -3861, 10, -4 }, { -10165, 10, -4 }, { 1448, 10, -4 }, { -5696, 10, -4 }, { 6753, 10, -4 }, { -4856, 10, -4 }, { -2349, 10, -4 }, { 104, 10, -4 }, { 20415, 10, -4 }, { 6796, 10, -4 }, { 925, 10, -3 }, { 12595, 10, -4 }, { 2813, 10, -4 }, { -24038, 10, -4 }, { -19948, 10, -4 }, { -14735, 10, -4 }, { 6106, 10, -4 }, { -126, 10, -4 }, { 7846, 10, -4 }, { -6825, 10, -4 }, { -2403, 10, -4 }, { 20193, 10, -4 }, { 24358, 10, -4 }, { 27547, 10, -4 }, { 9391, 10, -4 }, { 13767, 10, -4 }, { 19714, 10, -4 }, { 2382, 10, -4 }, { -2749, 10, -4 }, { 13409, 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 "042E68EF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 557425, 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 { 25372, 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 { "10366900 7 18190472738608254895", "11471102 22 18413110584278351718", "11796584 16 16878209875443658706", "12251169 10 18342182210626432719", "12382932 28 18411979139595032263", "12553582 1 18411417315155092854", "12633257 1 18337962276430173555", "12670546 177 11602835574637519442", "12714826 92 17676769764839294991", "12824470 246 17168411659011835032", "12892183 10 17989489602020592083", "13140716 1 17982449596429053436", "13675066 3 18131632266119991102", "14178342 30 18059000817386649382", "14252887 29 18411702067329285938", "14787075 74 17968377961329223658", "14790565 3 18196940083499811268", "14866123 147 17113546913507364467", "14955137 171 18341340006389850836", "15163728 17 13829013615090175128", "15209294 21 17060041671412055042", "15375462 189 17968090928195496178", "15422964 175 18410010992549199838", "16945 1 18270395113196173572", "17041 49 18411426132786514601", "17804303 29 18262536813983954351", "1813 80 17458636587647281126", "19784866 135 18049728408306954778", "19784866 170 18343578534680316044", "19862831 5 12324237274113975111", "20361792 2 16081371912157911815", "20559304 39 18269007525469857629", "21033648 29 17346595240490997587", "21065199 12 18341900683978395091", "21713013 43 12035738647511461419", "22182313 1 17914041011739376038", "2255824 54 18047482397776816997", "23503958 8 16877950455609095329", "23559900 14 18191872228095474470", "2748010 2 17912909596978591276", "2838139 119 13398339222927683802", "3286 77 18187928455811144771", "3472631 163 14405191642897506787", "4028521 119 11383837035040461219", "5104073 3 18193573366310548059", "5262128 65 12973884758577879022", "5902787 121 18187362146976994130", "7097593 13 18341619256272646495", "81228 2 18051133588272276956" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3705, 10, -1 }, { 815, 10, -2 }, { 283, 10, -2 }, { 136, 10, -2 }, { 224, 10, -2 }, { 152, 10, -2 }, { -34, 10, -2 }, { -375, 10, -2 }, { -444, 10, -2 }, { -118, 10, -2 }, { 13, 10, -2 }, { -38, 10, -2 }, { -29, 10, -2 }, { 58, 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 { 770145, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2181, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 27, 26, 12, 22, 16, 13, 9, 4, 25, 18, 19, 17, 11, 8, 23, 3, 24, 15, 6, 21, 2, 14, 20, 5, 10, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.11", "10 0.14", "11 0.11", "12 -0.15", "13 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.28", "2 -0.36", "21 0.15", "22 0.15", "25 0.15", "26 0.15", "3 -0.14", "30 0.15", "31 0.15", "32 0.15", "4 0.29", "5 -0.14", "6 0.08", "7 -0.15", "8 -0.15", "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 { 4, 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 { "5", "1 1 hydrophobe", "1 14 hydrophobe", "1 2 acceptor", "6 3 5 6 7 8 11 rings", "6 9 12 13 15 16 17 rings" } } }, count { heavy-atom 18, 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 } } }