PC-Compounds ::= { { id { id cid 44142139 }, 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 { s, s, o, o, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 12, 12, 12, 13, 13, 14, 14, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 25, 25, 25 }, aid2 { 15, 17, 16, 24, 8, 8, 15, 23, 16, 23, 10, 24, 25, 22, 11, 24, 11, 13, 14, 17, 15, 16, 18, 19, 26, 20, 27, 21, 28, 22, 29, 22, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, double, single, single, double, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 32068, 10, -4 }, { 6886, 10, -4 }, { -51216, 10, -4 }, { -51346, 10, -4 }, { 45587, 10, -4 }, { 33382, 10, -4 }, { -6718, 10, -4 }, { -45282, 10, -4 }, { 10803, 10, -4 }, { -6356, 10, -4 }, { 4383, 10, -4 }, { 10497, 10, -4 }, { 21206, 10, -4 }, { -3736, 10, -4 }, { 33512, 10, -4 }, { 21551, 10, -4 }, { 14987, 10, -4 }, { -10548, 10, -4 }, { -10691, 10, -4 }, { -24313, 10, -4 }, { -24457, 10, -4 }, { -31268, 10, -4 }, { 44549, 10, -4 }, { 3766, 10, -4 }, { -17246, 10, -4 }, { 9155, 10, -4 }, { -5271, 10, -4 }, { -5531, 10, -4 }, { -29288, 10, -4 }, { -29542, 10, -4 }, { 53916, 10, -4 }, { -12745, 10, -4 }, { -23985, 10, -4 }, { -22765, 10, -4 } }, y { { 27972, 10, -4 }, { -10879, 10, -4 }, { 14718, 10, -4 }, { 2266, 10, -4 }, { 9, 10, -1 }, { -8205, 10, -4 }, { -3111, 10, -3 }, { 9281, 10, -4 }, { -24209, 10, -4 }, { -38436, 10, -4 }, { -34174, 10, -4 }, { 16584, 10, -4 }, { 8726, 10, -4 }, { 14739, 10, -4 }, { 13976, 10, -4 }, { -2795, 10, -4 }, { 27298, 10, -4 }, { 20689, 10, -4 }, { 6982, 10, -4 }, { 1888, 10, -3 }, { 5176, 10, -4 }, { 11124, 10, -4 }, { -2042, 10, -4 }, { -22473, 10, -4 }, { -33087, 10, -4 }, { 34832, 10, -4 }, { 26755, 10, -4 }, { 2271, 10, -4 }, { 23659, 10, -4 }, { -943, 10, -4 }, { -6583, 10, -4 }, { -36059, 10, -4 }, { -40947, 10, -4 }, { -23717, 10, -4 } }, z { { 11815, 10, -4 }, { -15123, 10, -4 }, { -11297, 10, -4 }, { 6782, 10, -4 }, { -1115, 10, -4 }, { -13068, 10, -4 }, { -1656, 10, -4 }, { -167, 10, -3 }, { 9099, 10, -4 }, { 9562, 10, -4 }, { 16099, 10, -4 }, { 3778, 10, -4 }, { -153, 10, -3 }, { 2387, 10, -4 }, { 2197, 10, -4 }, { -9454, 10, -4 }, { 11191, 10, -4 }, { -8233, 10, -4 }, { 11665, 10, -4 }, { -9578, 10, -4 }, { 1032, 10, -3 }, { -301, 10, -4 }, { -8723, 10, -4 }, { -1852, 10, -4 }, { -11297, 10, -4 }, { 16322, 10, -4 }, { -15556, 10, -4 }, { 19999, 10, -4 }, { -17978, 10, -4 }, { 17726, 10, -4 }, { -1176, 10, -3 }, { -20798, 10, -4 }, { -779, 10, -3 }, { -12376, 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 "02A18E3B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 615137, 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 { 50909, 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 { "104564 63 17548984806816440972", "10688039 33 17687184609703557443", "108634 29 18268713994235318486", "1100329 8 18337943490238504658", "11578080 2 14131290277792940948", "116883 192 17834956747261040582", "12035758 1 18341054102906128736", "12156800 1 17767929333263916651", "12236239 1 16343985801512261608", "12422481 6 17909297967517312875", "12553582 1 17043737812010032543", "12592029 89 18337104575376418953", "12730499 353 18336265640126946217", "12788726 201 17689417700264531689", "13140716 1 18129092498183569488", "13149001 5 18199487578736364388", "14787075 74 18343587334667743164", "14866123 147 18335971030992798586", "14955137 171 18049147874826320522", "16728300 4 17390479945385921602", "17134984 74 18195781121414064983", "17138139 8 17556263454239947503", "17357779 13 17767683124300297342", "19591789 44 18410573967987419219", "20567600 347 18113901520383695595", "20600515 1 14453324327482489633", "20642791 13 17908973658129371877", "20691752 17 18336811082986314085", "20905425 154 17975415711303256988", "21033648 29 18337941346749578548", "21197605 99 17984709076304244839", "21421861 104 17691141335070694481", "22393880 68 18341041931279950693", "23419403 2 16765969705830555604", "23558518 356 18050557744795072588", "23559900 14 17684918112331904667", "238 59 18338514127929619237", "2871803 45 18341334375091730957", "3052486 1 18189611825019072759", "3060560 45 18336261267090427712", "3298306 158 18335134246328664945", "3383291 50 18127136265245660806", "350125 39 17479735366062149728", "4340502 62 18272651285877636737", "469060 322 17604698002116169375", "5283268 108 17542798949950878747", "6669772 16 18340194259428181362", "70251023 43 17552090497884560631", "81228 2 17976256064709809410", "9896288 288 17333915467206789058" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47558, 10, -2 }, { 762, 10, -2 }, { 434, 10, -2 }, { 139, 10, -2 }, { 338, 10, -2 }, { 429, 10, -2 }, { 5, 10, -2 }, { -459, 10, -2 }, { -125, 10, -2 }, { 77, 10, -2 }, { 117, 10, -2 }, { -1, 10, -2 }, { 41, 10, -2 }, { 122, 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 { 1029567, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2625, 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 "2010.05.05" }, value ivec { 1, 8, 4, 10, 9, 11, 5, 2, 3, 7, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 -0.42", "12 -0.05", "14 0.05", "15 0.3", "16 0.41", "17 -0.11", "18 -0.15", "19 -0.15", "2 -0.16", "20 -0.15", "21 -0.15", "22 0.13", "23 0.47", "24 0.24", "25 0.26", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "31 0.15", "4 -0.52", "5 -0.57", "6 -0.62", "7 0.31", "8 0.91", "9 -0.34" } }, { 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 { 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 { "10", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 6 acceptor", "3 5 6 23 cation", "3 7 9 24 cation", "5 1 12 13 15 17 rings", "5 7 9 10 11 24 rings", "6 14 18 19 20 21 22 rings", "6 5 6 13 15 16 23 rings" } } }, count { heavy-atom 25, 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 } } }