PC-Compounds ::= { { id { id cid 96851 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 20 }, aid2 { 11, 14, 12, 27, 13, 28, 15, 29, 11, 16, 17, 17, 18, 16, 20, 17, 30, 31, 19, 20, 19, 33, 34, 12, 21, 13, 22, 14, 23, 15, 24, 25, 26, 18, 19, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 11, above 1, top 5, bottom 12, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 14, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 24, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { 15684, 10, -4 }, { 22008, 10, -4 }, { 41199, 10, -4 }, { 18956, 10, -4 }, { -223, 10, -3 }, { -2265, 10, -3 }, { -7901, 10, -4 }, { -3662, 10, -4 }, { -31963, 10, -4 }, { -47369, 10, -4 }, { 12284, 10, -4 }, { 19714, 10, -4 }, { 3248, 10, -3 }, { 27459, 10, -4 }, { 23562, 10, -4 }, { -10907, 10, -4 }, { -9802, 10, -4 }, { -23484, 10, -4 }, { -3426, 10, -3 }, { -19116, 10, -4 }, { 15634, 10, -4 }, { 14207, 10, -4 }, { 37905, 10, -4 }, { 34656, 10, -4 }, { 15632, 10, -4 }, { 32201, 10, -4 }, { 27336, 10, -4 }, { 49052, 10, -4 }, { 11275, 10, -4 }, { 6384, 10, -4 }, { -9035, 10, -4 }, { -17643, 10, -4 }, { -49106, 10, -4 }, { -55031, 10, -4 } }, y { { 5072, 10, -4 }, { -21466, 10, -4 }, { -9303, 10, -4 }, { 32539, 10, -4 }, { -8714, 10, -4 }, { -17743, 10, -4 }, { 14584, 10, -4 }, { -31976, 10, -4 }, { 17542, 10, -4 }, { -74, 10, -3 }, { -7594, 10, -4 }, { -8166, 10, -4 }, { -717, 10, -4 }, { 10305, 10, -4 }, { 23002, 10, -4 }, { 1606, 10, -4 }, { -20129, 10, -4 }, { -4198, 10, -4 }, { 4298, 10, -4 }, { 21799, 10, -4 }, { -15306, 10, -4 }, { -2908, 10, -4 }, { 2819, 10, -4 }, { 12686, 10, -4 }, { 21317, 10, -4 }, { 27253, 10, -4 }, { -25889, 10, -4 }, { -4092, 10, -4 }, { 28682, 10, -4 }, { -33118, 10, -4 }, { -40556, 10, -4 }, { 32454, 10, -4 }, { -10622, 10, -4 }, { 5631, 10, -4 } }, z { { 10334, 10, -4 }, { -13071, 10, -4 }, { 1839, 10, -4 }, { 5735, 10, -4 }, { 3121, 10, -4 }, { 24, 10, -2 }, { -818, 10, -4 }, { 6325, 10, -4 }, { -3629, 10, -4 }, { -2535, 10, -4 }, { 4375, 10, -4 }, { -8885, 10, -4 }, { -5513, 10, -4 }, { 3762, 10, -4 }, { -3676, 10, -4 }, { 766, 10, -4 }, { 4015, 10, -4 }, { 363, 10, -4 }, { -1933, 10, -4 }, { -2975, 10, -4 }, { 11391, 10, -4 }, { -1677, 10, -3 }, { -14326, 10, -4 }, { 11675, 10, -4 }, { -11012, 10, -4 }, { -8875, 10, -4 }, { -6244, 10, -4 }, { 4238, 10, -4 }, { 10286, 10, -4 }, { 7087, 10, -4 }, { 7091, 10, -4 }, { -4374, 10, -4 }, { -1291, 10, -4 }, { -4235, 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 "00017A5300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 501004, 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 { 76273, 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 { "10498660 4 18188769431967389237", "10608611 8 18339080509466997072", "10616163 171 18049164672194955860", "10967382 1 18409448050921793457", "12403259 226 18335135341471504925", "12403260 363 18409720751317274119", "13140716 1 18337111296910384571", "13897977 150 18340205322747315117", "14250199 8 18342175570364516861", "14648413 74 18339645645822529216", "15196674 1 18409165532590173005", "15219456 202 18341615979011970570", "15375462 6 17977950403897097070", "15775835 57 17895194355224809832", "16945 1 18411711984150166586", "17802600 8 18335697226141434301", "18186145 218 18339923701973682125", "18219364 16 18262808341500097617", "19591789 44 18408886269811523435", "200 152 17274820233652417879", "20510252 161 18338802337610125355", "20905425 154 17977955901212668972", "21501502 16 18339363092624254908", "21524375 3 18187082810936604291", "22802520 49 18340215166717171802", "2334 1 18049445043217066553", "23402539 116 18268981012731464054", "23419403 2 13960981626224656608", "23557571 272 18121511412084306750", "23559900 14 18413105091468646304", "238 59 17975940268818560541", "25 1 18265336092761687903", "2748010 2 17979361081293905370", "495365 180 17774712181687810928", "5262128 65 17844542019038444596", "6333272 397 18335417980616467785", "633830 44 18341608192795588333", "69090 78 18343579646818714391", "7097593 13 17970319647271697186", "7364860 26 18342175609156606264", "74978 22 18408040740737082338", "81228 2 17898855909492472067", "8809292 202 18409452505077380946", "9709674 26 18413394249715082079", "9981440 41 17392768368634224064" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35823, 10, -2 }, { 639, 10, -2 }, { 305, 10, -2 }, { 84, 10, -2 }, { 191, 10, -2 }, { 29, 10, -2 }, { 8, 10, -2 }, { 109, 10, -2 }, { 8, 10, -1 }, { -56, 10, -2 }, { -22, 10, -2 }, { -4, 10, -1 }, { -15, 10, -2 }, { 74, 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 { 782422, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 191, 10, 0 } } } } }, 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 { 2, 6, 17, 14, 15, 10, 1, 8, 16, 9, 4, 7, 11, 5, 13, 12, 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 { "28", "1 -0.56", "10 -0.9", "11 0.54", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 0.11", "17 0.27", "18 0.23", "19 0.41", "2 -0.68", "20 0.47", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "30 0.4", "31 0.4", "32 0.15", "33 0.4", "34 0.4", "4 -0.68", "5 0.05", "6 -0.57", "7 -0.57", "8 -0.88", "9 -0.62" } }, { 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 { 3, 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 { "15", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 8 donor", "3 7 9 20 cation", "4 5 6 8 17 cation", "5 1 11 12 13 14 rings", "5 5 6 16 17 18 rings", "6 7 9 16 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }