PC-Compounds ::= { { id { id cid 3692 }, 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, n, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 8, 8, 9, 10 }, aid2 { 8, 11, 7, 10, 16, 9, 10, 11, 19, 20, 11, 21, 7, 8, 12, 13, 9, 14, 15, 17, 18 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single } }, 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 { { -14726, 10, -4 }, { 23812, 10, -4 }, { 29402, 10, -4 }, { -3809, 10, -3 }, { -34718, 10, -4 }, { 5922, 10, -4 }, { 16119, 10, -4 }, { -8246, 10, -4 }, { 19483, 10, -4 }, { 31781, 10, -4 }, { -30741, 10, -4 }, { 5896, 10, -4 }, { 9072, 10, -4 }, { -14859, 10, -4 }, { -8356, 10, -4 }, { 23807, 10, -4 }, { 15478, 10, -4 }, { 39042, 10, -4 }, { -47449, 10, -4 }, { -34387, 10, -4 }, { -44209, 10, -4 } }, y { { 2473, 10, -4 }, { 191, 10, -4 }, { 9499, 10, -4 }, { 14368, 10, -4 }, { -5458, 10, -4 }, { -16024, 10, -4 }, { -5412, 10, -4 }, { -12644, 10, -4 }, { 209, 10, -4 }, { 9238, 10, -4 }, { 356, 10, -3 }, { -17923, 10, -4 }, { -25396, 10, -4 }, { -20986, 10, -4 }, { -11554, 10, -4 }, { -1787, 10, -4 }, { -1747, 10, -4 }, { 15271, 10, -4 }, { 16003, 10, -4 }, { 21089, 10, -4 }, { -3123, 10, -4 } }, z { { -6949, 10, -4 }, { -10287, 10, -4 }, { 9087, 10, -4 }, { -3644, 10, -4 }, { 8742, 10, -4 }, { -4181, 10, -4 }, { -783, 10, -4 }, { 505, 10, -4 }, { 11003, 10, -4 }, { -384, 10, -3 }, { 346, 10, -4 }, { -14993, 10, -4 }, { 583, 10, -4 }, { -2082, 10, -4 }, { 11409, 10, -4 }, { -20211, 10, -4 }, { 20842, 10, -4 }, { -9101, 10, -4 }, { -94, 10, -4 }, { -10275, 10, -4 }, { 11854, 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 "00000E6C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 10428, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30484, 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 { "10857977 72 17967540073223434047", "11031198 65 17917719006260898198", "12932764 1 18060418010681024423", "13764800 53 18409737291457994315", "14252887 29 11746938668132909788", "14325111 11 18409730651438554455", "14390081 3 18272086085044587815", "15775835 57 18410849971170513512", "177051 138 11602827886788419041", "18186145 218 17560806536694560627", "20281407 28 8718833097498556782", "20767249 442 18410005516544986141", "21028194 46 18411984654280435554", "21119208 17 14764355937308860552", "22485316 2 9727637189257516092", "230 275 18201994404769803338", "23402539 116 18060125553652246900", "23402655 69 15697732436101388816", "25 1 17704081698034625150", "81228 2 17908693282675644054", "94968 8 9799395759188136381", "9882013 296 17967819392068513835" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2103, 10, -1 }, { 652, 10, -2 }, { 137, 10, -2 }, { 101, 10, -2 }, { 359, 10, -2 }, { 21, 10, -2 }, { 9, 10, -2 }, { -295, 10, -2 }, { 56, 10, -2 }, { 21, 10, -2 }, { -1, 10, -1 }, { -33, 10, -2 }, { -4, 10, -2 }, { 4, 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 { 410303, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1281, 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, 52, 45, 3, 23, 51, 22, 53, 32, 4, 47, 5, 26, 24, 9, 29, 49, 12, 36, 14, 42, 43, 21, 16, 17, 41, 34, 6, 28, 37, 39, 13, 15, 27, 44, 54, 11, 31, 48, 38, 8, 19, 46, 35, 50, 30, 40, 25, 2, 20, 7, 18, 10, 33 } } } } }, 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 -0.37", "10 0.04", "11 0.64", "16 0.27", "17 0.15", "18 0.15", "19 0.4", "2 0.03", "20 0.4", "21 0.4", "3 -0.57", "4 -0.85", "5 -0.85", "6 0.18", "7 -0.33", "8 0.23", "9 0.08" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 2 donor", "1 4 donor", "1 5 donor", "3 2 3 10 cation", "3 4 5 11 cation", "5 2 3 7 9 10 rings" } } }, count { heavy-atom 11, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }