PC-Compound ::= { id { id cid 24804688 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { s, o, o, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10 }, aid2 { 7, 9, 11, 20, 11, 12, 21, 12, 7, 8, 17, 10, 13, 9, 11, 14, 15, 16, 12, 18, 19 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 10, below 13, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 9, bottom 11, below 14, parity clockwise, 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 }, conformers { { x { { -4002, 10, -4 }, { 39895, 10, -4 }, { 30383, 10, -4 }, { -41478, 10, -4 }, { -33764, 10, -4 }, { 5774, 10, -4 }, { -6796, 10, -4 }, { 16566, 10, -4 }, { 13844, 10, -4 }, { -18158, 10, -4 }, { 29395, 10, -4 }, { -3166, 10, -3 }, { -9107, 10, -4 }, { 16992, 10, -4 }, { 16395, 10, -4 }, { 19236, 10, -4 }, { 6199, 10, -4 }, { -17831, 10, -4 }, { -1738, 10, -3 }, { 48425, 10, -4 }, { -50408, 10, -4 } }, y { { -16537, 10, -4 }, { -4256, 10, -4 }, { 16046, 10, -4 }, { 8827, 10, -4 }, { -7148, 10, -4 }, { 71, 10, -2 }, { -503, 10, -4 }, { -2804, 10, -4 }, { -13952, 10, -4 }, { 7075, 10, -4 }, { 4247, 10, -4 }, { 1905, 10, -4 }, { -2557, 10, -4 }, { -6576, 10, -4 }, { -111, 10, -2 }, { -2313, 10, -3 }, { 13851, 10, -4 }, { 17597, 10, -4 }, { 6765, 10, -4 }, { 187, 10, -4 }, { 568, 10, -3 } }, z { { -489, 10, -3 }, { 1961, 10, -4 }, { -2155, 10, -4 }, { -5521, 10, -4 }, { 8739, 10, -4 }, { 2654, 10, -4 }, { 3286, 10, -4 }, { 3838, 10, -4 }, { -6157, 10, -4 }, { -3434, 10, -4 }, { 871, 10, -4 }, { 807, 10, -4 }, { 13807, 10, -4 }, { 14143, 10, -4 }, { -1642, 10, -3 }, { -3634, 10, -4 }, { 10277, 10, -4 }, { -31, 10, -3 }, { -14367, 10, -4 }, { 32, 10, -4 }, { -2954, 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 "017A7D5000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 126461, 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 { 45784, 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 18411702084102784788", "10608611 8 18335417937561624605", "11031198 65 17918279757227902742", "11062470 55 17240202114631609889", "11132069 177 18272080625909091530", "11543360 7 14189287218265828736", "12932764 1 16486966263738980065", "13380535 76 18272368672212606726", "13690532 89 18342176605931682942", "13705890 14 12823297909727724348", "14325111 11 18410855473160795745", "14415576 193 18409732841640039844", "14897335 6 18201714067970254950", "15219456 202 18337115575056753915", "15775835 57 18343863341955621079", "170605 34 18408604764305882922", "18175812 5 18186802482647148229", "18186145 218 18130517352686659767", "190213 19 17060339621529826629", "20201158 50 18411137996294272939", "20279233 1 18334018263865474475", "20645477 70 18128532670249223471", "21028194 46 18411420617921646080", "23235685 24 18273491277794643362", "23402539 116 18130495379855675548", "23402655 69 18129369416189208717", "23557571 272 17531247219365736181", "81539 233 18335983086406510734" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22235, 10, -2 }, { 669, 10, -2 }, { 144, 10, -2 }, { 76, 10, -2 }, { 164, 10, -2 }, { 33, 10, -2 }, { 1, 10, -2 }, { -185, 10, -2 }, { 14, 10, -2 }, { -42, 10, -2 }, { -26, 10, -2 }, { 24, 10, -2 }, { 8, 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 { 433096, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1346, 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, 38, 14, 37, 10, 35, 34, 15, 12, 16, 27, 5, 28, 29, 4, 23, 19, 2, 31, 18, 9, 36, 24, 20, 7, 8, 25, 21, 11, 33, 30, 6, 17, 22, 3, 13, 26, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "15", "1 -0.46", "10 0.06", "11 0.66", "12 0.66", "17 0.36", "2 -0.65", "20 0.5", "21 0.5", "3 -0.57", "4 -0.65", "5 -0.57", "6 -0.9", "7 0.5", "8 0.33", "9 0.23" } }, { 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 { 4, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "3 2 3 11 anion", "3 4 5 12 anion", "5 1 6 7 8 9 rings" } } }, count { heavy-atom 12, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }