PC-Compounds ::= { { id { id cid 59698791 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { cl, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 11, 11, 11 }, aid2 { 7, 5, 10, 12, 5, 9, 13, 14, 7, 8, 10, 11, 8, 15, 16, 17, 18, 19, 12, 20, 21 }, order { single, single, double, triple, single, single, single, single, double, double, single, single, single, single, 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 }, conformers { { x { { 20414, 10, -4 }, { 7999, 10, -4 }, { -39465, 10, -4 }, { 30116, 10, -4 }, { 15523, 10, -4 }, { -1129, 10, -3 }, { 10452, 10, -4 }, { -322, 10, -3 }, { 34234, 10, -4 }, { -5246, 10, -4 }, { -25948, 10, -4 }, { -33569, 10, -4 }, { 36131, 10, -4 }, { 32532, 10, -4 }, { -7616, 10, -4 }, { 28593, 10, -4 }, { 44873, 10, -4 }, { 32626, 10, -4 }, { -11008, 10, -4 }, { -28065, 10, -4 }, { -29531, 10, -4 } }, y { { -22799, 10, -4 }, { 1512, 10, -3 }, { -723, 10, -4 }, { 6429, 10, -4 }, { 3985, 10, -4 }, { 747, 10, -4 }, { -8905, 10, -4 }, { -10468, 10, -4 }, { 4668, 10, -4 }, { 13206, 10, -4 }, { -586, 10, -4 }, { -672, 10, -4 }, { -29, 10, -4 }, { 16694, 10, -4 }, { -2041, 10, -3 }, { 11459, 10, -4 }, { 6976, 10, -4 }, { -5502, 10, -4 }, { 22338, 10, -4 }, { -9776, 10, -4 }, { 7596, 10, -4 } }, z { { -595, 10, -4 }, { -3649, 10, -4 }, { 14424, 10, -4 }, { -78, 10, -4 }, { -2173, 10, -4 }, { -6067, 10, -4 }, { -252, 10, -3 }, { -4508, 10, -4 }, { 14504, 10, -4 }, { -5562, 10, -4 }, { -8207, 10, -4 }, { 4429, 10, -4 }, { -6579, 10, -4 }, { -3127, 10, -4 }, { -4835, 10, -4 }, { 20994, 10, -4 }, { 15675, 10, -4 }, { 18172, 10, -4 }, { -6699, 10, -4 }, { -13817, 10, -4 }, { -1458, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "038EEE6700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 217529, 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 { 20297, 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 { "10219947 1 18335976545155195796", "10857977 72 18113899355709427149", "10980938 120 18272370862529408815", "11132069 177 18338221756599714710", "11471102 22 18334585641655702601", "11769659 78 14996268224074120032", "12251169 10 18410581720973185203", "12346645 44 17846494854905687586", "12382932 28 18411415146038508443", "124424 183 17458887298058073861", "12932764 1 18059851740401261917", "13296908 3 18187928322588154359", "14252887 29 18260276234871825395", "14350558 41 15213017137379931056", "15219456 202 18263637385872248143", "15775835 57 17418099814772000761", "161256 15 18268430144558060742", "16945 1 18410005563515320060", "17844478 74 18113620062497085765", "18186145 218 17632858633322185732", "19026448 4 15719658935816590244", "19026448 5 16200144409005595668", "201361 129 17489312957788375930", "20279233 1 17967248689836351303", "20645477 70 18267291054812225991", "20715346 28 18261668164973782999", "20871998 22 18188495674677247695", "23402539 116 16516223194966352479", "2748010 2 18193264192266792788", "276578 36 18202005438625280090", "568465 68 18263937681538094553" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23886, 10, -2 }, { 584, 10, -2 }, { 162, 10, -2 }, { 109, 10, -2 }, { 283, 10, -2 }, { 68, 10, -2 }, { 39, 10, -2 }, { -26, 10, -2 }, { 283, 10, -2 }, { -123, 10, -2 }, { -18, 10, -2 }, { 32, 10, -2 }, { -11, 10, -2 }, { 25, 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 { 479857, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1378, 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, 6, 9, 5, 8, 2, 3, 7, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.18", "10 0.16", "11 0.34", "12 0.36", "15 0.15", "19 0.15", "2 -0.62", "3 -0.56", "4 0.14", "5 0.17", "6 -0.14", "7 0.18", "8 -0.15" } }, { 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 { 2, 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 { "4", "1 2 acceptor", "1 3 acceptor", "1 9 hydrophobe", "6 2 5 6 7 8 10 rings" } } }, count { heavy-atom 12, 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 2 } } }