PC-Compounds ::= { { id { id cid 2818392 }, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 20, 20, 21, 21, 22 }, aid2 { 7, 8, 17, 34, 19, 5, 6, 9, 7, 10, 8, 11, 12, 13, 14, 15, 16, 23, 18, 24, 17, 25, 19, 26, 20, 27, 21, 28, 17, 29, 19, 30, 22, 31, 22, 32, 33 }, order { single, single, single, single, double, single, double, single, double, single, single, single, single, double, double, single, double, single, double, single, double, single, single, 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, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { -8124, 10, -4 }, { -53519, 10, -4 }, { 365, 10, -2 }, { 1483, 10, -4 }, { -13006, 10, -4 }, { 10297, 10, -4 }, { -17057, 10, -4 }, { 548, 10, -3 }, { 649, 10, -3 }, { -22955, 10, -4 }, { 24848, 10, -4 }, { -30601, 10, -4 }, { 14018, 10, -4 }, { 8827, 10, -4 }, { 8824, 10, -4 }, { -36507, 10, -4 }, { -40331, 10, -4 }, { 33527, 10, -4 }, { 28682, 10, -4 }, { 13583, 10, -4 }, { 13581, 10, -4 }, { 15961, 10, -4 }, { -20401, 10, -4 }, { 28969, 10, -4 }, { -33541, 10, -4 }, { 105, 10, -2 }, { 7013, 10, -4 }, { 7006, 10, -4 }, { -43965, 10, -4 }, { 44234, 10, -4 }, { 15435, 10, -4 }, { 1543, 10, -3 }, { 19664, 10, -4 }, { -58832, 10, -4 } }, y { { 22885, 10, -4 }, { 9388, 10, -4 }, { 37805, 10, -4 }, { -411, 10, -3 }, { -831, 10, -4 }, { 6262, 10, -4 }, { 12516, 10, -4 }, { 20172, 10, -4 }, { -17904, 10, -4 }, { -10749, 10, -4 }, { 4183, 10, -4 }, { 15996, 10, -4 }, { 30512, 10, -4 }, { -24334, 10, -4 }, { -24344, 10, -4 }, { -7326, 10, -4 }, { 605, 10, -3 }, { 14374, 10, -4 }, { 28362, 10, -4 }, { -37446, 10, -4 }, { -37456, 10, -4 }, { -44007, 10, -4 }, { -21316, 10, -4 }, { -5848, 10, -4 }, { 26464, 10, -4 }, { 40774, 10, -4 }, { -19346, 10, -4 }, { -19365, 10, -4 }, { -15232, 10, -4 }, { 12687, 10, -4 }, { -42548, 10, -4 }, { -42567, 10, -4 }, { -54216, 10, -4 }, { 1241, 10, -4 } }, z { { 18, 10, -4 }, { -16, 10, -4 }, { -9, 10, -4 }, { 11, 10, -4 }, { 8, 10, -4 }, { 5, 10, -4 }, { 1, 10, -3 }, { 1, 10, -3 }, { 6, 10, -4 }, { 0, 10, 0 }, { -13, 10, -4 }, { 1, 10, -4 }, { 1, 10, -3 }, { -12076, 10, -4 }, { 12084, 10, -4 }, { -1, 10, -3 }, { -1, 10, -3 }, { -17, 10, -4 }, { -3, 10, -4 }, { -12082, 10, -4 }, { 12078, 10, -4 }, { -6, 10, -4 }, { -1, 10, -4 }, { -23, 10, -4 }, { 2, 10, -4 }, { 15, 10, -4 }, { -21563, 10, -4 }, { 21574, 10, -4 }, { -16, 10, -4 }, { -3, 10, -3 }, { -21489, 10, -4 }, { 21481, 10, -4 }, { -1, 10, -3 }, { -23, 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 "002B015800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 760345, 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 { 35579, 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 { "10319926 262 17479438485338656752", "10411042 1 17834395623122842415", "10967382 1 18410573942270414917", "1100329 8 18409442609726321978", "11578080 2 16953654940458383214", "11833330 49 17400358949523094954", "12553582 1 17618230507483289115", "12592029 89 18409731768082637537", "12788726 201 17472966780664735218", "13140716 1 18338796818250569977", "138480 1 18194402182290217315", "14787075 74 17826242796048252562", "14790565 3 18266465484667638689", "14844126 61 17403164293987024504", "14866123 147 18049996998777117810", "15042514 8 17472704005722196122", "15927050 60 18194965364974226110", "16087824 20 17546165668332158615", "16945 1 18338798914247312129", "19591789 44 18266741470385169734", "20028762 73 18200025273823487230", "20600515 1 17405699285994335056", "20739085 24 18189919623903724889", "20905425 154 17980765931153582774", "21421861 104 18265902367310096593", "21452121 199 17977099063763754330", "21524375 3 18266737063748698060", "21650355 55 17255390527486610986", "23184049 29 17761209916831720246", "2334 1 18194683906544284417", "23366157 5 18189343376778300261", "23557571 272 16974761054307887094", "23558518 356 17977380865337418806", "23559900 14 18266734689053848011", "23728640 28 17978221987553446034", "2748010 2 18192725650480807733", "3091708 16 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"Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2261, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.16", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.14", "19 0.54", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "4 -0.06", "5 0.03", "7 0.08", "8 0.08", "9 0.03" } }, { 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 { 1, 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 { "7", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 1 4 5 6 7 8 rings", "6 5 7 10 12 16 17 rings", "6 6 8 11 13 18 19 rings", "6 9 14 15 20 21 22 rings" } } }, count { heavy-atom 22, 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 3 } } }