PC-Compounds ::= { { id { id cid 6934071 }, 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 }, element { cl, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 15, 16 }, aid2 { 15, 6, 15, 14, 5, 6, 14, 17, 7, 8, 9, 10, 18, 11, 19, 13, 20, 12, 21, 12, 22, 23, 16, 24, 16, 25 }, order { single, double, single, triple, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 14, below 17, 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, 22, 23, 24, 25 }, conformers { { x { { 28766, 10, -4 }, { 13397, 10, -4 }, { -2691, 10, -4 }, { -277, 10, -3 }, { -14505, 10, -4 }, { 10639, 10, -4 }, { -19588, 10, -4 }, { -20392, 10, -4 }, { 18388, 10, -4 }, { -30559, 10, -4 }, { -31363, 10, -4 }, { -36446, 10, -4 }, { 30477, 10, -4 }, { -2617, 10, -4 }, { 25227, 10, -4 }, { 34036, 10, -4 }, { -3983, 10, -4 }, { -15095, 10, -4 }, { -16589, 10, -4 }, { 15516, 10, -4 }, { -34513, 10, -4 }, { -3592, 10, -3 }, { -4498, 10, -3 }, { 37111, 10, -4 }, { 43444, 10, -4 } }, y { { -14904, 10, -4 }, { -1672, 10, -4 }, { 33345, 10, -4 }, { 10927, 10, -4 }, { 216, 10, -3 }, { 3542, 10, -4 }, { -6119, 10, -4 }, { 2236, 10, -4 }, { 2959, 10, -4 }, { -14321, 10, -4 }, { -5965, 10, -4 }, { -14243, 10, -4 }, { -3811, 10, -4 }, { 23551, 10, -4 }, { -8173, 10, -4 }, { -9512, 10, -4 }, { 14375, 10, -4 }, { -6294, 10, -4 }, { 8384, 10, -4 }, { 7436, 10, -4 }, { -20772, 10, -4 }, { -5946, 10, -4 }, { -20639, 10, -4 }, { -4643, 10, -4 }, { -14817, 10, -4 } }, z { { -23093, 10, -4 }, { -6956, 10, -4 }, { -8249, 10, -4 }, { 5933, 10, -4 }, { 3116, 10, -4 }, { 5009, 10, -4 }, { 13126, 10, -4 }, { -9529, 10, -4 }, { 16241, 10, -4 }, { 10491, 10, -4 }, { -12163, 10, -4 }, { -2153, 10, -4 }, { 15068, 10, -4 }, { -202, 10, -3 }, { -7715, 10, -4 }, { 2896, 10, -4 }, { 16322, 10, -4 }, { 23021, 10, -4 }, { -17634, 10, -4 }, { 25679, 10, -4 }, { 18282, 10, -4 }, { -22023, 10, -4 }, { -421, 10, -3 }, { 23625, 10, -4 }, { 1883, 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 "0069CE3700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 400383, 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 { 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 { "11582403 64 15821197572206792408", "12202030 40 17845375440679121246", "12251169 10 15769779060887937251", "12363563 72 18335693962066522659", "12532896 13 17762323722216639557", "12553582 1 18261969491252678851", "12707595 3 18187649166851689563", "12714826 92 17770242478264002982", "13296908 3 18411129255856419139", "13681431 1 18337675346455165141", "14004458 79 18116425955836373949", "14115302 16 17240751861776448683", "15501101 241 17632295700585329586", "15775835 57 8214151745806543731", "16945 1 18116430345340065744", "1813 80 18341066171589890229", "18186145 218 11386361521826408098", "20361792 2 18410575110680802539", "20653085 51 13912608234039836695", "20671657 53 18334291006862293353", "20711985 344 18264487278364702873", "22445834 79 16271927125073509623", "23419403 2 13746444685337024660", "23557571 272 18340200779062416540", "23559900 14 17897138313800997400", "25 1 11530751553554802282", "2748010 2 17558823997408329372", "276578 36 10375879596982876316", "305870 269 10303545982444893293", "3082319 5 15791729711035504211", "576247 118 18265354896154773121", "5845 1 9184805996622754945", "5902787 121 18188204428739739619", "6442390 28 17406002755678657401", "7097593 13 15913338965437486698", "7364860 26 18048034370047030553", "7832392 63 14635691026513016471", "81228 2 18266176132588746297", "84936 31 17984701392011536105", "88987 49 18045782278460243388" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32118, 10, -2 }, { 605, 10, -2 }, { 218, 10, -2 }, { 177, 10, -2 }, { 47, 10, -2 }, { 177, 10, -2 }, { 15, 10, -2 }, { -428, 10, -2 }, { -15, 10, -2 }, { 17, 10, -2 }, { 117, 10, -2 }, { -8, 10, -1 }, { -36, 10, -2 }, { 11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 682063, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1775, 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, 10, 5, 4, 12, 6, 9, 11, 3, 8, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.36", "15 0.49", "16 -0.15", "18 0.15", "19 0.15", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.56", "4 0.49", "5 -0.14", "6 0.17", "7 -0.15", "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 { 2, 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", "6 2 6 9 13 15 16 rings", "6 5 7 8 10 11 12 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }