PC-Compounds ::= { { id { id cid 1688 }, 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 { cl, cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 15, 21, 11, 7, 11, 14, 8, 9, 7, 8, 12, 13, 10, 11, 22, 23, 17, 18, 15, 24, 16, 25, 26, 27, 28, 16, 29, 19, 30, 20, 31, 21, 32, 21, 33 }, order { single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, 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 { { 6184, 10, -4 }, { -58892, 10, -4 }, { 27266, 10, -4 }, { 26065, 10, -4 }, { 2323, 10, -4 }, { 8291, 10, -4 }, { 20776, 10, -4 }, { -1163, 10, -4 }, { 163, 10, -2 }, { -15535, 10, -4 }, { 23553, 10, -4 }, { 3938, 10, -4 }, { 28205, 10, -4 }, { 3513, 10, -3 }, { 11648, 10, -4 }, { 23717, 10, -4 }, { -19018, 10, -4 }, { -25287, 10, -4 }, { -32459, 10, -4 }, { -38727, 10, -4 }, { -42314, 10, -4 }, { 20622, 10, -4 }, { 17376, 10, -4 }, { -5515, 10, -4 }, { 37873, 10, -4 }, { 31475, 10, -4 }, { 45133, 10, -4 }, { 35847, 10, -4 }, { 29862, 10, -4 }, { -11605, 10, -4 }, { -2274, 10, -3 }, { -35105, 10, -4 }, { -46301, 10, -4 } }, y { { -44437, 10, -4 }, { -264, 10, -4 }, { 32986, 10, -4 }, { 10059, 10, -4 }, { 17983, 10, -4 }, { -4675, 10, -4 }, { -2871, 10, -4 }, { 6614, 10, -4 }, { 19907, 10, -4 }, { 4912, 10, -4 }, { 21709, 10, -4 }, { -17544, 10, -4 }, { -1442, 10, -3 }, { 1099, 10, -3 }, { -28738, 10, -4 }, { -27186, 10, -4 }, { -3403, 10, -4 }, { 11644, 10, -4 }, { -5009, 10, -4 }, { 10037, 10, -4 }, { 1709, 10, -4 }, { 1186, 10, -3 }, { 29093, 10, -4 }, { -18882, 10, -4 }, { -13751, 10, -4 }, { 4796, 10, -4 }, { 7808, 10, -4 }, { 21296, 10, -4 }, { -35803, 10, -4 }, { -8518, 10, -4 }, { 18109, 10, -4 }, { -11471, 10, -4 }, { 1532, 10, -3 } }, z { { 8418, 10, -4 }, { -8691, 10, -4 }, { -2417, 10, -4 }, { -6404, 10, -4 }, { 10794, 10, -4 }, { 3304, 10, -4 }, { -3005, 10, -4 }, { 5788, 10, -4 }, { 14036, 10, -4 }, { 2178, 10, -4 }, { 939, 10, -4 }, { 6959, 10, -4 }, { -6167, 10, -4 }, { -17848, 10, -4 }, { 3984, 10, -4 }, { -2688, 10, -4 }, { -8395, 10, -4 }, { 9437, 10, -4 }, { -11763, 10, -4 }, { 607, 10, -3 }, { -453, 10, -3 }, { 20084, 10, -4 }, { 1991, 10, -3 }, { 12185, 10, -4 }, { -11095, 10, -4 }, { -261, 10, -2 }, { -1475, 10, -3 }, { -21448, 10, -4 }, { -5173, 10, -4 }, { -14461, 10, -4 }, { 17789, 10, -4 }, { -20095, 10, -4 }, { 11805, 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 "0000069800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 832372, 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 { 25383, 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 { "10693767 8 18129947780363842926", "1100329 8 18409727357457822426", "12553582 1 17979635637152804955", "12716301 132 17692518327845771112", "12730499 353 18334864960854307747", "13004483 165 17182492902248970090", "13009979 54 17559117558212417435", "13140716 1 18410849996935341882", "13533116 47 18411697652762223647", "13583140 156 17974030366188375241", "15375462 189 18198347256229030595", "16752209 62 17203604840579750573", "16945 1 18263088733986358890", "1813 80 17981890739743652054", "18186145 218 18339647835834175381", "20291156 8 17908985404949900555", "20559304 39 18200866284349050899", "20567600 347 18338221782206202931", "20645477 70 18272082791137033511", "21452121 199 17901937548453661682", "21452121 99 18048879890462380752", "21634736 98 18272090469926836742", "22112679 90 17700987543306750504", "22182313 1 17481448370928775276", "2255824 54 18410854334889181634", "22907989 373 17327185853783988148", "23419403 2 17536357766243511202", "235170 7 17749936822566950087", "23559900 14 18335692794347056171", "23598291 2 18128829538161615825", "238 59 18410300224052347755", "25 1 18410019861603957348", "257057 1 17761486989767639594", "2748010 2 16471768070832541912", "3060560 45 18335420209604651156", "312423 11 18131073702050865689", "3323516 105 18340492274002409603", "4409770 3 17331391486139772548", "474 4 18337669823074273541", "484989 97 18263661717021112386", "543358 83 18268149756318936417", "59682541 52 18049408537160947325", "633830 44 18271815669624988981", "6442390 28 18190748733196412843", "7364860 26 18272923908298743162", "7471813 234 18198614432879758926", "84936 182 18272369806089280336", "9981440 41 16408418518845670936" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42008, 10, -2 }, { 773, 10, -2 }, { 387, 10, -2 }, { 126, 10, -2 }, { 1224, 10, -2 }, { 315, 10, -2 }, { -15, 10, -2 }, { -153, 10, -2 }, { -321, 10, -2 }, { -476, 10, -2 }, { 116, 10, -2 }, { -18, 10, -2 }, { -3, 10, -1 }, { -78, 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 { 901779, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2336, 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 { 2, 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 { "28", "1 -0.18", "10 0.09", "11 0.57", "12 -0.15", "13 -0.15", "14 0.3", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 0.18", "24 0.15", "25 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.48", "5 -0.7", "6 0.09", "7 0.12", "8 0.28", "9 0.31" } }, { 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 { 14, 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 acceptor", "6 10 17 18 19 20 21 rings", "6 6 7 12 13 15 16 rings", "7 4 5 6 7 8 9 11 rings" } } }, count { heavy-atom 21, 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 } } }