PC-Compounds ::= { { id { id cid 7305 }, 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 }, element { p, f, o, o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 3, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 2, 3, 4, 11, 6, 6, 7, 8, 9, 10, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 3, bottom 4, below 11, parity any, type tetrahedral }, tetrahedral { center 6, above 3, top 5, bottom 10, below 12, parity any, type tetrahedral } }, 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 }, conformers { { x { { 20493, 10, -4 }, { 22225, 10, -4 }, { 4895, 10, -4 }, { 29662, 10, -4 }, { -19299, 10, -4 }, { -502, 10, -3 }, { -20295, 10, -4 }, { -22117, 10, -4 }, { -30244, 10, -4 }, { -2669, 10, -4 }, { 22368, 10, -4 }, { -3508, 10, -4 }, { -18214, 10, -4 }, { -30315, 10, -4 }, { -13175, 10, -4 }, { -14712, 10, -4 }, { -31971, 10, -4 }, { -22044, 10, -4 }, { -4007, 10, -3 }, { -31112, 10, -4 }, { -28196, 10, -4 }, { 5426, 10, -4 }, { -1136, 10, -3 }, { -117, 10, -4 }, { 32907, 10, -4 }, { 18963, 10, -4 }, { 16785, 10, -4 } }, y { { 1643, 10, -4 }, { -13903, 10, -4 }, { 3903, 10, -4 }, { 8791, 10, -4 }, { 2059, 10, -4 }, { -2953, 10, -4 }, { 17322, 10, -4 }, { -1246, 10, -4 }, { -464, 10, -3 }, { -17957, 10, -4 }, { 6981, 10, -4 }, { -409, 10, -4 }, { 20172, 10, -4 }, { 20985, 10, -4 }, { 22624, 10, -4 }, { 3351, 10, -4 }, { 2485, 10, -4 }, { -12042, 10, -4 }, { -227, 10, -4 }, { -15359, 10, -4 }, { -3351, 10, -4 }, { -21334, 10, -4 }, { -23856, 10, -4 }, { -20627, 10, -4 }, { 6494, 10, -4 }, { 17302, 10, -4 }, { 613, 10, -4 } }, z { { -624, 10, -4 }, { -2213, 10, -4 }, { -4061, 10, -4 }, { -1014, 10, -3 }, { -96, 10, -4 }, { 3624, 10, -4 }, { 1701, 10, -4 }, { -14911, 10, -4 }, { 8425, 10, -4 }, { 2026, 10, -4 }, { 16269, 10, -4 }, { 14174, 10, -4 }, { 12074, 10, -4 }, { -811, 10, -4 }, { -4718, 10, -4 }, { -21547, 10, -4 }, { -1794, 10, -3 }, { -16753, 10, -4 }, { 6386, 10, -4 }, { 6414, 10, -4 }, { 1911, 10, -3 }, { 8571, 10, -4 }, { 5036, 10, -4 }, { -8281, 10, -4 }, { 19156, 10, -4 }, { 17463, 10, -4 }, { 23172, 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 "00001C8900000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 238558, 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 { 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 { "10857977 72 18334298703628271649", "12897270 3 17632284705342522845", "12932764 1 17846779602510399109", "14325111 11 18334583420946633309", "14390081 3 18201993322316874881", "15310529 11 18343310244810112079", "15775835 57 18060422399842058777", "16945 1 18341324599692930233", "170605 34 17313957436454127580", "18186145 218 17346599672818190201", "19973954 147 18334863766273300021", "20645464 45 18059002994929085632", "21028194 46 18341613693910066563", "21040471 1 18410290319973664610", "21524375 3 17624136001816754305", "230 275 18336537261894324306", "23235685 24 18336552693416406605", "23552423 10 18262801744150502611", "3248919 1 18259977158855345777", "369184 2 17917987282945292505", "5084963 1 18410578348891003955", "8030462 33 18342170051093943797", "81228 2 17766271359754991106", "9939556 21 15626230129795225553" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21121, 10, -2 }, { 466, 10, -2 }, { 148, 10, -2 }, { 124, 10, -2 }, { 89, 10, -2 }, { 15, 10, -2 }, { 1, 10, -2 }, { -75, 10, -2 }, { 3, 10, -2 }, { -13, 10, -2 }, { -13, 10, -2 }, { 13, 10, -2 }, { -15, 10, -2 }, { 13, 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 { 380505, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1398, 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 { 3, 12, 10, 5, 15, 2, 8, 11, 6, 13, 4, 9, 1, 14, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 1.3", "2 -0.33", "3 -0.55", "4 -0.7", "6 0.28" } }, { 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 { 3, 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", "4 5 7 8 9 hydrophobe" } } }, count { heavy-atom 11, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }