PC-Compounds ::= { { id { id cid 6033106 }, 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 { s, s, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 10, 12, 16, 19, 13, 11, 12, 12, 13, 28, 7, 8, 20, 21, 9, 22, 23, 10, 24, 25, 11, 26, 27, 11, 14, 15, 29, 16, 30, 17, 18, 31, 19, 32, 33 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 14, ltop 13, lbottom 29, right 15, rtop 30, rbottom 16, parity opposite, type planar } }, 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 { { -24851, 10, -4 }, { 58736, 10, -4 }, { 6297, 10, -4 }, { -21945, 10, -4 }, { -1795, 10, -4 }, { -62771, 10, -4 }, { -59564, 10, -4 }, { -5277, 10, -3 }, { -4559, 10, -3 }, { -38864, 10, -4 }, { -35466, 10, -4 }, { -15369, 10, -4 }, { 8053, 10, -4 }, { 21848, 10, -4 }, { 32549, 10, -4 }, { 46071, 10, -4 }, { 50391, 10, -4 }, { 64618, 10, -4 }, { 70421, 10, -4 }, { -72924, 10, -4 }, { -62568, 10, -4 }, { -67107, 10, -4 }, { -60125, 10, -4 }, { -55039, 10, -4 }, { -53873, 10, -4 }, { -45879, 10, -4 }, { -42718, 10, -4 }, { 115, 10, -3 }, { 2269, 10, -3 }, { 3106, 10, -3 }, { 44044, 10, -4 }, { 7031, 10, -3 }, { 80963, 10, -4 } }, y { { -18436, 10, -4 }, { 1296, 10, -3 }, { 16238, 10, -4 }, { 7317, 10, -4 }, { -5914, 10, -4 }, { -3108, 10, -4 }, { 10293, 10, -4 }, { -14153, 10, -4 }, { 15508, 10, -4 }, { -8789, 10, -4 }, { 4595, 10, -4 }, { -4084, 10, -4 }, { 4114, 10, -4 }, { -1701, 10, -4 }, { 6392, 10, -4 }, { 1628, 10, -4 }, { -11294, 10, -4 }, { -12017, 10, -4 }, { 451, 10, -4 }, { -6307, 10, -4 }, { -1661, 10, -4 }, { 17774, 10, -4 }, { 8939, 10, -4 }, { -17693, 10, -4 }, { -22656, 10, -4 }, { 19618, 10, -4 }, { 23638, 10, -4 }, { -15646, 10, -4 }, { -12509, 10, -4 }, { 17166, 10, -4 }, { -20041, 10, -4 }, { -21216, 10, -4 }, { 2812, 10, -4 } }, z { { -303, 10, -4 }, { 86, 10, -3 }, { 108, 10, -4 }, { 103, 10, -4 }, { -195, 10, -4 }, { 3549, 10, -4 }, { -331, 10, -3 }, { -336, 10, -4 }, { 493, 10, -4 }, { -7, 10, -3 }, { 74, 10, -4 }, { -103, 10, -4 }, { -87, 10, -4 }, { -266, 10, -4 }, { -24, 10, -4 }, { 2, 10, -4 }, { -593, 10, -4 }, { -339, 10, -4 }, { 438, 10, -4 }, { 946, 10, -4 }, { 1443, 10, -3 }, { -623, 10, -4 }, { -14189, 10, -4 }, { -10467, 10, -4 }, { 6485, 10, -4 }, { 10656, 10, -4 }, { -6264, 10, -4 }, { -365, 10, -4 }, { -505, 10, -4 }, { 259, 10, -4 }, { -1197, 10, -4 }, { -712, 10, -4 }, { 778, 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 "005C0ED200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 255278, 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 { 25441, 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 { "10299344 5 18187366519797228258", "10411042 1 18050567641603138911", "10638233 991 16081098086396383198", "10968037 39 18408041822857863711", "11315181 36 18059859480185537001", "11524674 6 17060618914732197935", "11719270 70 18060699460320961574", "12091667 2 18408323294051342475", "12107183 9 17689997834830503946", "12166972 35 18410014368114543176", "12236239 1 18259985980997694636", "12516196 113 18131631197174431024", "12916748 109 8718830899176817194", "13288520 33 18411138048129104143", "13533116 47 14045473202625058540", "13685833 64 18409451405396935194", "13885169 127 18411418371912362520", "14251752 14 18409445864825767808", "14251764 18 18413672426114223934", "14251764 46 18411135835598519440", "14933364 13 18410576193149938552", "15042514 8 18193560193583319835", "15183329 4 18409445860567717402", "15716309 27 18343584053175416207", "15778101 99 18339362968777546377", "17093844 174 18334010601685964673", "17834076 25 15051735291629348838", "17844677 252 18411706495493503984", "18006028 8 17775283859320674256", "19489759 90 17704072880677581425", "20281389 69 18335420166470413496", "20681677 155 18259982695237242746", "21236236 1 18272371919334651985", "21267235 1 18334862753394150307", "21315763 28 18410291419606462194", "220451 1 16271927116710136558", "22224240 67 16056873638040219990", "23035841 295 18334293162978125842", "23402539 116 18272083907649149869", "23536379 177 18410012130794479162", "23559900 14 18271799180965848185", "23569943 247 17242160246410386690", "300161 21 18343298185032594186", "3004659 81 18334296457819330914", "335352 9 18410854370092906693", "34797466 226 17489597804937185372", "3545911 37 18411136926514944363", "4073 2 18041001808351312810", "4214541 1 18410856568303700621", "42788 4 18410575088968602212", "4325135 7 18260552243109561868", "4463277 17 18409166619179780716", "542803 24 17240203239897132892", "559249 180 18409728456784320567", "59755656 215 18410577245390896878", "59755656 520 17240201049648942043", "6327066 14 17899125028598047429", "8209 1 18410573989446418453", "9965369 4 18411136900887656603" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38288, 10, -2 }, { 1995, 10, -2 }, { 161, 10, -2 }, { 63, 10, -2 }, { 1284, 10, -2 }, { 9, 10, -2 }, { 0, 10, 0 }, { 34, 10, -2 }, { -24, 10, -2 }, { -72, 10, -2 }, { 2, 10, -2 }, { -5, 10, -2 }, { 1, 10, -2 }, { 18, 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 { 793597, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2203, 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 "2012.02.08" }, value ivec { 1, 12, 23, 25, 4, 17, 14, 22, 5, 18, 9, 20, 19, 21, 11, 2, 24, 16, 13, 15, 3, 10, 6, 7, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 -0.14", "11 0.05", "12 0.44", "13 0.62", "14 -0.14", "15 -0.11", "16 -0.01", "17 -0.15", "18 -0.15", "19 -0.11", "2 -0.08", "28 0.37", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "5 -0.49", "8 0.18", "9 0.18" } }, { 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 { 48, 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 { "5", "1 3 acceptor", "1 5 donor", "5 1 4 10 11 12 rings", "5 2 16 17 18 19 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }