PC-Compounds ::= { { id { id cid 13211562 }, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, element { p, p, o, o, o, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 5, 6, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 3, 4, 7, 10, 5, 6, 8, 10, 29, 30, 31, 32, 11, 12, 22, 11, 17, 18, 19, 13, 20, 21, 14, 23, 24, 15, 25, 26, 16, 27, 28, 33, 34, 35 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { -31023, 10, -4 }, { -18024, 10, -4 }, { -43589, 10, -4 }, { -28164, 10, -4 }, { -19433, 10, -4 }, { -32835, 10, -4 }, { -3278, 10, -3 }, { -6945, 10, -4 }, { 7897, 10, -4 }, { -16934, 10, -4 }, { -3885, 10, -4 }, { 20092, 10, -4 }, { 32346, 10, -4 }, { 45275, 10, -4 }, { 57574, 10, -4 }, { 70428, 10, -4 }, { -16642, 10, -4 }, { -3312, 10, -4 }, { -431, 10, -3 }, { 20032, 10, -4 }, { 2075, 10, -3 }, { 8027, 10, -4 }, { 32563, 10, -4 }, { 31715, 10, -4 }, { 45838, 10, -4 }, { 45185, 10, -4 }, { 56991, 10, -4 }, { 57843, 10, -4 }, { -52492, 10, -4 }, { -34233, 10, -4 }, { -19914, 10, -4 }, { -35774, 10, -4 }, { 79093, 10, -4 }, { 71477, 10, -4 }, { 70618, 10, -4 } }, y { { -12428, 10, -4 }, { 16569, 10, -4 }, { -5824, 10, -4 }, { -25905, 10, -4 }, { 16564, 10, -4 }, { 20595, 10, -4 }, { -14303, 10, -4 }, { 25047, 10, -4 }, { -254, 10, -4 }, { -1372, 10, -4 }, { -7478, 10, -4 }, { -6481, 10, -4 }, { 1254, 10, -4 }, { -5001, 10, -4 }, { 25, 10, -2 }, { -3483, 10, -4 }, { -1697, 10, -4 }, { -17993, 10, -4 }, { -726, 10, -3 }, { -6603, 10, -4 }, { -16864, 10, -4 }, { -37, 10, -4 }, { 1375, 10, -4 }, { 11691, 10, -4 }, { -15501, 10, -4 }, { -4892, 10, -4 }, { 13047, 10, -4 }, { 2189, 10, -4 }, { -977, 10, -3 }, { -3354, 10, -3 }, { 25143, 10, -4 }, { 29915, 10, -4 }, { 2026, 10, -4 }, { -13955, 10, -4 }, { -301, 10, -3 } }, z { { -462, 10, -4 }, { 65, 10, -4 }, { 7251, 10, -4 }, { 7992, 10, -4 }, { -16033, 10, -4 }, { 5114, 10, -4 }, { -15234, 10, -4 }, { 5557, 10, -4 }, { 3255, 10, -4 }, { 4137, 10, -4 }, { -1364, 10, -4 }, { -1706, 10, -4 }, { 3134, 10, -4 }, { -2145, 10, -4 }, { 2965, 10, -4 }, { -2528, 10, -4 }, { 15106, 10, -4 }, { 1682, 10, -4 }, { -12316, 10, -4 }, { -12673, 10, -4 }, { 177, 10, -3 }, { 13448, 10, -4 }, { 14106, 10, -4 }, { -196, 10, -4 }, { 976, 10, -4 }, { -13112, 10, -4 }, { 3, 10, -3 }, { 13919, 10, -4 }, { 6079, 10, -4 }, { 6951, 10, -4 }, { -20762, 10, -4 }, { 4269, 10, -4 }, { 126, 10, -3 }, { 481, 10, -4 }, { -13462, 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 "00C997AA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -551792, 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 { 55896, 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 { "10680689 15 18131348622591127318", "10912923 1 17821445760407761562", "11315181 36 17967816072422673882", "12091667 2 18272651256050171014", "13214271 11 18131069307561051421", "17834072 33 18186805803416464788", "18927931 339 18412269453852198318", "19489759 90 18259701199402633386", "20300324 65 18410855460661080736", "20645477 56 18338237059415449944", "21426921 1 18409449176176987648", "2297311 6 18412554218979260990", "23380061 127 18334856117337335978", "23402539 116 18409445903770682262", "23557571 272 18272095980739006116", "23559900 14 18263356044493431648", "3268164 11 18335414664859465630", "4214541 1 18409730639001863570", "5104073 3 18340201896080741114", "59755656 215 18411703154019594862" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29677, 10, -2 }, { 1261, 10, -2 }, { 215, 10, -2 }, { 96, 10, -2 }, { 2578, 10, -2 }, { 64, 10, -2 }, { -32, 10, -2 }, { -242, 10, -2 }, { -7, 10, -2 }, { -344, 10, -2 }, { 15, 10, -2 }, { -81, 10, -2 }, { 0, 10, 0 }, { 2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 522723, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1934, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 6, 21, 28, 29, 7, 33, 22, 14, 8, 2, 34, 15, 3, 31, 18, 19, 5, 9, 13, 16, 10, 4, 20, 11, 32, 12, 24, 35, 30, 26, 27, 23, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 1.24", "11 0.27", "12 0.27", "2 1.24", "22 0.36", "29 0.5", "3 -0.77", "30 0.5", "31 0.5", "32 0.5", "4 -0.77", "5 -0.77", "6 -0.77", "7 -0.7", "8 -0.7", "9 -0.9" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 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 { "11", "1 16 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "1 9 donor", "4 1 3 4 7 anion", "4 2 5 6 8 anion" } } }, count { heavy-atom 16, 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 1 } } }