PC-Compounds ::= { { id { id cid 3651 }, 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 }, element { 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10 }, aid2 { 11, 24, 3, 20, 21, 4, 6, 12, 5, 13, 14, 7, 8, 15, 16, 17, 9, 18, 10, 19, 11, 22, 11, 23 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 4, bottom 6, 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 }, conformers { { x { { 38157, 10, -4 }, { -39795, 10, -4 }, { -25917, 10, -4 }, { -16501, 10, -4 }, { -1942, 10, -4 }, { -24804, 10, -4 }, { 5357, 10, -4 }, { 4043, 10, -4 }, { 18873, 10, -4 }, { 17558, 10, -4 }, { 24972, 10, -4 }, { -23552, 10, -4 }, { -18103, 10, -4 }, { -19076, 10, -4 }, { -15064, 10, -4 }, { -2628, 10, -3 }, { -32331, 10, -4 }, { 698, 10, -4 }, { -1607, 10, -4 }, { -40877, 10, -4 }, { -45995, 10, -4 }, { 24536, 10, -4 }, { 22255, 10, -4 }, { 41705, 10, -4 } }, y { { -2517, 10, -4 }, { 3837, 10, -4 }, { 1252, 10, -4 }, { 4721, 10, -4 }, { 2791, 10, -4 }, { -13368, 10, -4 }, { 13321, 10, -4 }, { -9499, 10, -4 }, { 1153, 10, -3 }, { -11291, 10, -4 }, { -777, 10, -4 }, { 762, 10, -3 }, { 15151, 10, -4 }, { -1285, 10, -4 }, { -15481, 10, -4 }, { -20202, 10, -4 }, { -1578, 10, -3 }, { 2294, 10, -3 }, { -17754, 10, -4 }, { 13674, 10, -4 }, { 2151, 10, -4 }, { 19799, 10, -4 }, { -20897, 10, -4 }, { 5773, 10, -4 } }, z { { 4319, 10, -4 }, { 84, 10, -4 }, { 4037, 10, -4 }, { -765, 10, -3 }, { -4458, 10, -4 }, { 8362, 10, -4 }, { 903, 10, -4 }, { -6917, 10, -4 }, { 3858, 10, -4 }, { -3962, 10, -4 }, { 1424, 10, -4 }, { 12649, 10, -4 }, { -10722, 10, -4 }, { -16489, 10, -4 }, { 12879, 10, -4 }, { -75, 10, -4 }, { 15963, 10, -4 }, { 2858, 10, -4 }, { -11154, 10, -4 }, { -2357, 10, -4 }, { 7997, 10, -4 }, { 8059, 10, -4 }, { -5887, 10, -4 }, { 7965, 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 "00000E4300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 170075, 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 { "10219947 1 18131351899371339508", "10857977 72 18334853939372062122", "11062470 55 18260267434483764069", "11471102 22 18343029899241131730", "11769659 78 16805590444212589106", "12032990 46 18341899550339092062", "12251169 10 18412547630298923427", "124424 183 18261386737225855531", "12932764 1 15936397975019123653", "14325111 11 18341331196815606805", "15775835 57 16487536935959177555", "16945 1 18202278100418685868", "18175812 5 18334294300880708669", "20201158 50 18409450267336135715", "20279233 1 18335141981707352143", "20281407 28 18040721350442833938", "20871998 22 17700139803084158054", "21501502 16 18190466154175236487", "23380061 451 17967809406005806810", "23402539 116 18409439281500772317", "29004967 10 18412546492011205644", "305870 269 14476421282666857709" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21552, 10, -2 }, { 551, 10, -2 }, { 132, 10, -2 }, { 85, 10, -2 }, { 153, 10, -2 }, { 6, 10, -2 }, { -2, 10, -2 }, { 32, 10, -2 }, { 114, 10, -2 }, { -11, 10, -2 }, { 7, 10, -2 }, { 16, 10, -2 }, { 9, 10, -2 }, { 45, 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 { 438099, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1264, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 7, 5, 9, 4, 8, 10, 6, 1, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.53", "10 -0.15", "11 0.08", "18 0.15", "19 0.15", "2 -0.99", "20 0.36", "21 0.36", "22 0.15", "23 0.15", "24 0.45", "3 0.27", "4 0.14", "5 -0.14", "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 1 donor", "1 2 cation", "1 2 donor", "6 5 7 8 9 10 11 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 } } }