PC-Compounds ::= { { id { id cid 67498908 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { cl, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10 }, aid2 { 7, 5, 10, 11, 5, 6, 11, 12, 7, 13, 14, 15, 8, 9, 16, 10, 17, 18 }, order { single, single, double, triple, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 11, 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 }, conformers { { x { { -2129, 10, -4 }, { -5386, 10, -4 }, { 29321, 10, -4 }, { 13686, 10, -4 }, { -74, 10, -3 }, { 18383, 10, -4 }, { -8465, 10, -4 }, { -21818, 10, -4 }, { -26965, 10, -4 }, { -18412, 10, -4 }, { 22525, 10, -4 }, { 15258, 10, -4 }, { 18192, 10, -4 }, { 28699, 10, -4 }, { 12076, 10, -4 }, { -28332, 10, -4 }, { -37342, 10, -4 }, { -21935, 10, -4 } }, y { { 25299, 10, -4 }, { -13947, 10, -4 }, { 3783, 10, -4 }, { -1136, 10, -4 }, { -1654, 10, -4 }, { -13922, 10, -4 }, { 9847, 10, -4 }, { 8656, 10, -4 }, { -3824, 10, -4 }, { -14713, 10, -4 }, { 1611, 10, -4 }, { 6802, 10, -4 }, { -22661, 10, -4 }, { -12794, 10, -4 }, { -16105, 10, -4 }, { 1735, 10, -3 }, { -4991, 10, -4 }, { -24664, 10, -4 } }, z { { 6379, 10, -4 }, { -723, 10, -4 }, { -14436, 10, -4 }, { 632, 10, -3 }, { 2453, 10, -4 }, { 13493, 10, -4 }, { 2258, 10, -4 }, { -1434, 10, -4 }, { -4769, 10, -4 }, { -4261, 10, -4 }, { -5282, 10, -4 }, { 13721, 10, -4 }, { 6871, 10, -4 }, { 17031, 10, -4 }, { 22186, 10, -4 }, { -1758, 10, -4 }, { -7676, 10, -4 }, { -6769, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0405F39C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 228105, 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 { "11206711 2 18338783585930708125", "12423570 1 17196282358762051226", "12524768 44 17988350585188499825", "12897270 3 18343310283596680244", "15310529 11 17530962467075699053", "15775835 57 18040724640567261036", "161256 15 17906732862422825491", "16945 1 18262229031978776785", "18185500 45 18335409166979625091", "20645476 183 18186520999175870847", "20645477 70 17551778644979212335", "20653085 51 16734096839378182357", "20711985 344 18059582321355741337", "21040471 1 17839174117483150233", "22802520 49 17845389768484273094", "228727 97 18334871527511247484", "23211744 25 18044659947264749504", "23552423 10 18047741878563140397", "2748010 2 17761200416807147191", "29004967 10 15554153839801659514", "4369600 1 18339640152342988794", "5084963 1 17896872153991751090", "53812653 8 18267313027579997185" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21828, 10, -2 }, { 374, 10, -2 }, { 198, 10, -2 }, { 108, 10, -2 }, { 61, 10, -2 }, { 94, 10, -2 }, { -6, 10, -2 }, { -62, 10, -2 }, { -113, 10, -2 }, { -49, 10, -2 }, { 47, 10, -2 }, { 88, 10, -2 }, { -7, 10, -2 }, { -64, 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 { 440872, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1257, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2, 4, 7, 3, 8, 5, 6 } } } } }, 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 0.36", "16 0.15", "17 0.15", "18 0.15", "2 -0.62", "3 -0.56", "4 0.34", "5 0.17", "7 0.18", "8 -0.15", "9 -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 { 1, 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 6 hydrophobe", "6 2 5 7 8 9 10 rings" } } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }