PC-Compound ::= { id { id cid 6416417 }, 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 }, element { cl, cl, f, f, f, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 16, 16, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27, 27 }, aid2 { 15, 28, 18, 18, 18, 17, 8, 13, 19, 14, 16, 17, 29, 20, 25, 37, 12, 25, 28, 15, 18, 15, 17, 21, 22, 30, 31, 32, 23, 24, 23, 33, 24, 34, 35, 36, 26, 27, 38, 28, 39 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, 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, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 45021, 10, -4 }, { -9233, 10, -3 }, { 71552, 10, -4 }, { 70485, 10, -4 }, { 76849, 10, -4 }, { 18793, 10, -4 }, { 4835, 10, -3 }, { 35551, 10, -4 }, { 9473, 10, -4 }, { -44961, 10, -4 }, { -5552, 10, -3 }, { -66782, 10, -4 }, { 53975, 10, -4 }, { 3338, 10, -3 }, { 4417, 10, -3 }, { -4099, 10, -4 }, { 20025, 10, -4 }, { 6793, 10, -3 }, { 54686, 10, -4 }, { -31238, 10, -4 }, { -8611, 10, -4 }, { -13156, 10, -4 }, { -22181, 10, -4 }, { -26725, 10, -4 }, { -56625, 10, -4 }, { -68858, 10, -4 }, { -80318, 10, -4 }, { -78834, 10, -4 }, { 11979, 10, -4 }, { 57946, 10, -4 }, { 4753, 10, -3 }, { 63195, 10, -4 }, { -2278, 10, -4 }, { -9764, 10, -4 }, { -25574, 10, -4 }, { -33393, 10, -4 }, { -46761, 10, -4 }, { -69628, 10, -4 }, { -90099, 10, -4 } }, y { { 21731, 10, -4 }, { -20844, 10, -4 }, { 8073, 10, -4 }, { -13572, 10, -4 }, { -4473, 10, -4 }, { 17551, 10, -4 }, { -13165, 10, -4 }, { -10999, 10, -4 }, { -317, 10, -4 }, { 12595, 10, -4 }, { -877, 10, -3 }, { -16387, 10, -4 }, { -2896, 10, -4 }, { 976, 10, -4 }, { 6652, 10, -4 }, { 2903, 10, -4 }, { 6906, 10, -4 }, { -321, 10, -3 }, { -25576, 10, -4 }, { 9342, 10, -4 }, { 14613, 10, -4 }, { -5586, 10, -4 }, { 17832, 10, -4 }, { -2367, 10, -4 }, { 4713, 10, -4 }, { 11167, 10, -4 }, { 3417, 10, -4 }, { -10307, 10, -4 }, { -8988, 10, -4 }, { -30737, 10, -4 }, { -31822, 10, -4 }, { -23288, 10, -4 }, { 2171, 10, -3 }, { -14704, 10, -4 }, { 26983, 10, -4 }, { -9048, 10, -4 }, { 2216, 10, -3 }, { 21992, 10, -4 }, { 8104, 10, -4 } }, z { { 967, 10, -3 }, { 1904, 10, -4 }, { 124, 10, -2 }, { 14136, 10, -4 }, { -4629, 10, -4 }, { -12399, 10, -4 }, { -6167, 10, -4 }, { -9643, 10, -4 }, { -551, 10, -4 }, { 531, 10, -4 }, { 1023, 10, -4 }, { 1354, 10, -4 }, { 832, 10, -4 }, { -4572, 10, -4 }, { 2016, 10, -4 }, { -281, 10, -4 }, { -6411, 10, -4 }, { 5617, 10, -4 }, { -9974, 10, -4 }, { 259, 10, -4 }, { -6369, 10, -4 }, { 608, 10, -3 }, { -61, 10, -2 }, { 6349, 10, -4 }, { 89, 10, -3 }, { 1078, 10, -4 }, { 1415, 10, -4 }, { 1542, 10, -4 }, { 4159, 10, -4 }, { -913, 10, -4 }, { -15388, 10, -4 }, { -16432, 10, -4 }, { -11491, 10, -4 }, { 10933, 10, -4 }, { -1089, 10, -3 }, { 11704, 10, -4 }, { -2434, 10, -4 }, { 977, 10, -4 }, { 1565, 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 "0061E82100000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 760621, 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 { 45671, 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 { "10 15 12823303390744395079", "10162869 55 17489572485698800269", "106641 1 18130785681190593928", "10670039 82 14346066513352616967", "11135926 11 18259981549546636551", "11315181 36 17632297866256519577", "11524674 6 16988843887368003959", "11638347 137 17418379069446168518", "11991303 11 14779558928263826267", "12166972 35 18333734628077875429", "12516196 113 18271806804938928024", "13073987 5 17631738157758506608", "13533116 47 18272373057579580256", "13668630 136 18334297561467885015", "13685833 64 18411138013600710124", "13692114 37 18187078494473880378", "13862211 1 18113338609332931821", "13885169 127 18411420571400075613", "14251764 18 18186523206788813988", "14294032 229 16372121097877514589", "14428016 248 13542460994850618618", "15183329 4 15213016059918158781", "15198563 99 14057270957585419127", "15419008 91 18261655044361384301", "15510794 2 18413105074995626407", "15690457 1 18259700107832262675", "15840311 113 18186806916298973908", "16120349 18 17531251703623251980", "1754911 235 8070031043868529251", "18335252 98 18343866623347733758", "21130935 74 18199753548406687794", "21150785 3 14129061417546808221", "21267235 1 18334861605883761684", "21315763 28 18408322207577857169", "21792934 111 18343015593412561161", "22224240 67 15841548578578951381", "23035841 295 18333734616014951257", "232437 2 18334295349839321770", "23559900 14 17168717451914501533", "23569943 247 17903924357148843298", "23576562 1 12108368022515285931", "249057 25 18337125509538311853", "3004659 81 17530687627628730461", "3178227 256 17132117961600903843", "335352 9 17821733852911151958", "3383291 50 18114468946215753483", "3711267 37 9367347080771268967", "4073 2 18263084464794537874", "4340502 62 16630813196752867677", "437795 150 16589436505171074795", "5758199 1 12319740263435883421", "59682541 35 18201996659448227427", "59682541 52 12757145767062811648", "5969126 39 17168139019221001525", "59755656 215 17894633625885954187", "6441014 3 16973937519962215862", "9663363 56 12396298159299410658", "9831232 110 18270409269445733678", "99344 41 18410855439265794199" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52239, 10, -2 }, { 2777, 10, -2 }, { 204, 10, -2 }, { 95, 10, -2 }, { 2228, 10, -2 }, { 41, 10, -2 }, { 4, 10, -2 }, { 1252, 10, -2 }, { 473, 10, -2 }, { -21, 10, -2 }, { -22, 10, -2 }, { -131, 10, -2 }, { -3, 10, -2 }, { 119, 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 { 1116587, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2926, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 21, 22, 15, 18, 24, 27, 29, 4, 26, 28, 16, 14, 2, 7, 1, 23, 20, 19, 9, 25, 17, 5, 12, 10, 11, 3, 13, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "36", "1 -0.12", "10 -0.6", "11 -0.31", "12 -0.31", "13 -0.33", "14 0.2", "15 0.12", "16 0.12", "17 0.72", "18 1.2", "19 0.26", "2 -0.18", "20 0.1", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.41", "26 -0.15", "27 -0.15", "28 0.49", "29 0.37", "3 -0.34", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.4", "38 0.15", "39 0.15", "4 -0.34", "5 -0.34", "6 -0.57", "7 0.31", "8 -0.71", "9 -0.55" } }, { 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 { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 10 donor", "1 12 acceptor", "1 6 acceptor", "1 8 acceptor", "1 9 donor", "3 10 11 25 cation", "5 7 8 13 14 15 rings", "6 11 12 25 26 27 28 rings", "6 16 20 21 22 23 24 rings" } } }, count { heavy-atom 28, 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 4 } }