PC-Compound ::= { id { id cid 838 }, 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 }, element { o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 13, 13, 13 }, aid2 { 5, 21, 10, 25, 12, 26, 7, 13, 19, 6, 7, 14, 8, 9, 15, 16, 10, 17, 11, 18, 12, 12, 20, 22, 23, 24 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 14, 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 }, conformers { { x { { 18087, 10, -4 }, { -24264, 10, -4 }, { -39907, 10, -4 }, { 38207, 10, -4 }, { 15298, 10, -4 }, { 712, 10, -4 }, { 23952, 10, -4 }, { -5081, 10, -4 }, { -7138, 10, -4 }, { -18723, 10, -4 }, { -20782, 10, -4 }, { -26574, 10, -4 }, { 46214, 10, -4 }, { 18132, 10, -4 }, { 21613, 10, -4 }, { 21651, 10, -4 }, { 867, 10, -4 }, { -2778, 10, -4 }, { 40644, 10, -4 }, { -26782, 10, -4 }, { 27673, 10, -4 }, { 44081, 10, -4 }, { 4453, 10, -3 }, { 5683, 10, -3 }, { -33761, 10, -4 }, { -43704, 10, -4 } }, y { { -5054, 10, -4 }, { 21346, 10, -4 }, { 53, 10, -4 }, { 202, 10, -4 }, { -724, 10, -3 }, { -5278, 10, -4 }, { 2275, 10, -4 }, { 7239, 10, -4 }, { -15964, 10, -4 }, { 9073, 10, -4 }, { -14129, 10, -4 }, { -1611, 10, -4 }, { 9089, 10, -4 }, { -17613, 10, -4 }, { 12694, 10, -4 }, { 754, 10, -4 }, { 15633, 10, -4 }, { -25777, 10, -4 }, { -9477, 10, -4 }, { -22539, 10, -4 }, { -6145, 10, -4 }, { 19596, 10, -4 }, { 7264, 10, -4 }, { 7398, 10, -4 }, { 20796, 10, -4 }, { -8403, 10, -4 } }, z { { 17945, 10, -4 }, { 3526, 10, -4 }, { -5111, 10, -4 }, { -1998, 10, -4 }, { 4051, 10, -4 }, { 1643, 10, -4 }, { -4449, 10, -4 }, { 3721, 10, -4 }, { -2691, 10, -4 }, { 1463, 10, -4 }, { -4946, 10, -4 }, { -2871, 10, -4 }, { -10283, 10, -4 }, { 1863, 10, -4 }, { -1955, 10, -4 }, { -15072, 10, -4 }, { 7226, 10, -4 }, { -4357, 10, -4 }, { -4079, 10, -4 }, { -8321, 10, -4 }, { 19174, 10, -4 }, { -8063, 10, -4 }, { -20947, 10, -4 }, { -8227, 10, -4 }, { 1482, 10, -4 }, { -8057, 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 "0000034600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 263879, 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 { 35529, 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 18200296759154289773", "12119455 92 14707198954920670378", "12186901 62 18201726132322185076", "12932764 1 17346303891205423519", "13024252 1 18040718099601068135", "13538477 17 18261380182984851963", "14123260 362 17823719605935409444", "14911166 2 18272081721579309503", "14993402 34 18408319995010024717", "15669948 3 18341040891296718247", "15775835 57 18040715865991104212", "16945 1 18271791433250780779", "1813 80 13038646080091670992", "18186145 218 16988837259288882187", "20300324 65 18341336694679603636", "204376 136 16298393500078797794", "20645476 183 18186797019570593175", "20871999 31 18131070428679371493", "21501502 16 18128537059362849727", "22926399 37 17894630382958545581", "23048698 100 17603858975358183698", "23402539 116 18343295989676565502", "23559900 14 18131350839358416584", "2748010 2 17910935157352079899", "369184 2 16660357048442496803", "474 4 17531535394570790076", "53812653 8 18410571760675000419", "77492 1 18113889451557170642", "9981440 41 17396425378768315000" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24494, 10, -2 }, { 682, 10, -2 }, { 151, 10, -2 }, { 97, 10, -2 }, { 575, 10, -2 }, { 26, 10, -2 }, { 28, 10, -2 }, { 19, 10, -1 }, { -227, 10, -2 }, { -102, 10, -2 }, { 0, 10, 0 }, { 6, 10, -1 }, { -7, 10, -2 }, { -71, 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 { 50076, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1427, 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 { 1, 16, 18, 4, 21, 12, 20, 15, 17, 8, 3, 5, 19, 9, 13, 11, 7, 2, 10, 6, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "20", "1 -0.68", "10 0.08", "11 -0.15", "12 0.08", "13 0.27", "17 0.15", "18 0.15", "19 0.36", "2 -0.53", "20 0.15", "21 0.4", "25 0.45", "26 0.45", "3 -0.53", "4 -0.9", "5 0.42", "6 -0.14", "7 0.27", "8 -0.15", "9 -0.15" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 1 acceptor", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 13, 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 10 } }