PC-Compounds ::= { { id { id cid 2730 }, 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 }, element { cl, cl, cl, s, p, o, o, o, n, 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, 5, 5, 6, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17 }, aid2 { 15, 17, 18, 5, 6, 7, 8, 10, 11, 12, 12, 18, 13, 19, 20, 14, 21, 22, 15, 23, 24, 25, 26, 27, 28, 16, 17, 29, 18 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double } }, 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 }, conformers { { x { { -9172, 10, -4 }, { -51033, 10, -4 }, { -29654, 10, -4 }, { 17179, 10, -4 }, { 17464, 10, -4 }, { 14886, 10, -4 }, { 31269, 10, -4 }, { 6438, 10, -4 }, { -11592, 10, -4 }, { 2267, 10, -3 }, { 35411, 10, -4 }, { -7115, 10, -4 }, { 18256, 10, -4 }, { 4845, 10, -3 }, { -15375, 10, -4 }, { -29074, 10, -4 }, { -34042, 10, -4 }, { -24965, 10, -4 }, { 21265, 10, -4 }, { 33242, 10, -4 }, { 36762, 10, -4 }, { 27728, 10, -4 }, { 24071, 10, -4 }, { 19456, 10, -4 }, { 7639, 10, -4 }, { 51941, 10, -4 }, { 4724, 10, -3 }, { 56173, 10, -4 }, { -35866, 10, -4 } }, y { { 32461, 10, -4 }, { -5, 10, -2 }, { -23366, 10, -4 }, { -8184, 10, -4 }, { -2496, 10, -4 }, { -14188, 10, -4 }, { 4046, 10, -4 }, { 8507, 10, -4 }, { -5569, 10, -4 }, { -26034, 10, -4 }, { 16786, 10, -4 }, { 6685, 10, -4 }, { -35139, 10, -4 }, { 20484, 10, -4 }, { 17055, 10, -4 }, { 14704, 10, -4 }, { 2228, 10, -4 }, { -7481, 10, -4 }, { -31151, 10, -4 }, { -23441, 10, -4 }, { 16467, 10, -4 }, { 24205, 10, -4 }, { -444, 10, -2 }, { -30158, 10, -4 }, { -37632, 10, -4 }, { 3029, 10, -3 }, { 20694, 10, -4 }, { 13039, 10, -4 }, { 22602, 10, -4 } }, z { { 8337, 10, -4 }, { 1265, 10, -4 }, { -7952, 10, -4 }, { -23899, 10, -4 }, { -5245, 10, -4 }, { 5794, 10, -4 }, { 353, 10, -4 }, { -748, 10, -4 }, { -3753, 10, -4 }, { 5475, 10, -4 }, { -4279, 10, -4 }, { -176, 10, -4 }, { 16736, 10, -4 }, { 2462, 10, -4 }, { 388, 10, -3 }, { 4292, 10, -4 }, { 687, 10, -4 }, { -3228, 10, -4 }, { -4085, 10, -4 }, { 6603, 10, -4 }, { -15131, 10, -4 }, { -1896, 10, -4 }, { 16786, 10, -4 }, { 26413, 10, -4 }, { 15737, 10, -4 }, { -892, 10, -4 }, { 13344, 10, -4 }, { 262, 10, -4 }, { 7427, 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 "00000AAA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 221474, 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 { 5074, 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 { "10090160 65 18261950855405379588", "11578080 2 17823404999138125972", "12788726 201 17917714552891664945", "13032168 30 18198911502835184027", "13140716 1 18052824933898962545", "14022347 108 18198931161575782855", "14787075 74 17979069706565244828", "15375462 189 18411136952775475691", "15852999 172 17385730222451879402", "20510252 161 17988371351878011993", "21421861 104 18335701585517305531", "21524375 3 18271809060097510252", "23402539 116 18269551809632541164", "23557571 272 18059588978608155124", "23559900 14 17771915930249597622", "23598291 2 17755037301524365878", "34934 24 18343301496246605797", "4340502 62 17531252768605848923", "474 4 18187936122338733580", "5104073 3 18336273319406880193", "58051976 100 18046630001714132173", "58051976 378 18343586265131273996", "59755656 215 18201167589727980876", "6992083 37 17472136172380228178", "7097593 13 17976536109647364746", "7364860 26 18338517422454573250" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36115, 10, -2 }, { 799, 10, -2 }, { 363, 10, -2 }, { 133, 10, -2 }, { 98, 10, -2 }, { 96, 10, -2 }, { -52, 10, -2 }, { -196, 10, -2 }, { 11, 10, -2 }, { -192, 10, -2 }, { 178, 10, -2 }, { -98, 10, -2 }, { 98, 10, -2 }, { -13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 673593, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2307, 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 { 1, 15, 10, 23, 20, 12, 6, 30, 3, 8, 25, 9, 16, 28, 5, 13, 14, 19, 29, 24, 27, 18, 4, 21, 26, 17, 11, 2, 7, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.18", "10 0.28", "11 0.28", "12 0.39", "15 0.18", "16 -0.15", "17 0.18", "18 0.49", "2 -0.18", "29 0.15", "3 -0.18", "4 -0.68", "5 1.49", "6 -0.55", "7 -0.55", "8 -0.35", "9 -0.62" } }, { 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 { 6, 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 { "1", "6 9 12 15 16 17 18 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 } } }