PC-Compounds ::= { { id { id cid 62871743 }, 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, 36, 37 }, element { o, o, n, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 13, 14, 14, 14, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 11, 20, 12, 6, 12, 21, 15, 19, 29, 15, 18, 7, 9, 8, 14, 11, 22, 13, 23, 12, 15, 16, 13, 24, 25, 26, 27, 17, 28, 18, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, 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, 36, 37 }, conformers { { x { { -54704, 10, -4 }, { 6309, 10, -4 }, { 684, 10, -4 }, { 23128, 10, -4 }, { 43575, 10, -4 }, { -13267, 10, -4 }, { -20549, 10, -4 }, { -34474, 10, -4 }, { -19909, 10, -4 }, { 23825, 10, -4 }, { -41117, 10, -4 }, { 9391, 10, -4 }, { -33834, 10, -4 }, { -13698, 10, -4 }, { 30474, 10, -4 }, { 31089, 10, -4 }, { 44589, 10, -4 }, { 50309, 10, -4 }, { 29024, 10, -4 }, { -60844, 10, -4 }, { 5048, 10, -4 }, { -40255, 10, -4 }, { -15049, 10, -4 }, { -38364, 10, -4 }, { -7023, 10, -4 }, { -7962, 10, -4 }, { -20864, 10, -4 }, { 26349, 10, -4 }, { 1438, 10, -3 }, { 50447, 10, -4 }, { 60804, 10, -4 }, { 21486, 10, -4 }, { 37075, 10, -4 }, { 33016, 10, -4 }, { -71663, 10, -4 }, { -57969, 10, -4 }, { -58917, 10, -4 } }, y { { 834, 10, -4 }, { -19321, 10, -4 }, { 312, 10, -4 }, { 14272, 10, -4 }, { 6883, 10, -4 }, { 575, 10, -4 }, { 10752, 10, -4 }, { 10838, 10, -4 }, { -9514, 10, -4 }, { -6932, 10, -4 }, { 75, 10, -3 }, { -9276, 10, -4 }, { -9426, 10, -4 }, { 21684, 10, -4 }, { 4475, 10, -4 }, { -16485, 10, -4 }, { -14368, 10, -4 }, { -2626, 10, -4 }, { 26356, 10, -4 }, { -9784, 10, -4 }, { 7925, 10, -4 }, { 18719, 10, -4 }, { -17703, 10, -4 }, { -17548, 10, -4 }, { 2732, 10, -3 }, { 17579, 10, -4 }, { 28831, 10, -4 }, { -25599, 10, -4 }, { 11348, 10, -4 }, { -21672, 10, -4 }, { -497, 10, -4 }, { 32409, 10, -4 }, { 24311, 10, -4 }, { 32346, 10, -4 }, { -814, 10, -3 }, { -9598, 10, -4 }, { -19507, 10, -4 } }, z { { 136, 10, -4 }, { 8656, 10, -4 }, { -2988, 10, -4 }, { 11007, 10, -4 }, { 1554, 10, -4 }, { -2286, 10, -4 }, { -8449, 10, -4 }, { -7636, 10, -4 }, { 469, 10, -3 }, { -338, 10, -4 }, { -659, 10, -4 }, { 233, 10, -3 }, { 5505, 10, -4 }, { -15988, 10, -4 }, { 3864, 10, -4 }, { -7361, 10, -4 }, { -9932, 10, -4 }, { -5302, 10, -4 }, { 15768, 10, -4 }, { 7428, 10, -4 }, { -8119, 10, -4 }, { -12401, 10, -4 }, { 9789, 10, -4 }, { 11088, 10, -4 }, { -9384, 10, -4 }, { -24365, 10, -4 }, { -20186, 10, -4 }, { -10906, 10, -4 }, { 1522, 10, -3 }, { -15393, 10, -4 }, { -7048, 10, -4 }, { 209, 10, -2 }, { 229, 10, -2 }, { 7518, 10, -4 }, { 7033, 10, -4 }, { 17995, 10, -4 }, { 2769, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03BF58BF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 829165, 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 { 40597, 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 { "10366900 7 18187087234657668635", "10498660 4 17822285730549894820", "11045977 3 18411983581171413123", "11471102 20 18202565081796670962", "11615757 297 17988924465743966826", "12236239 1 15985105219127253379", "12403259 415 18335976519406763837", "12616971 3 16917065577409046197", "12670546 56 13623522442152695567", "12730499 353 18341336664652093474", "12916748 109 18040719152005017462", "13081056 2 18410011035198036332", "13134695 92 17846208926786732896", "13402501 40 18408604768711444514", "13631057 29 13913761720601075081", "14341114 176 18130794459897999161", "14350574 20 18343025467220056102", "15848702 151 17917718963179226503", "15880784 105 18130791204925049939", "15961568 22 17749955591321391460", "17138139 8 14780966392993565673", "17834072 33 17917990611782609631", "17844677 252 18060145323434163865", "18186145 218 18201993335439101562", "18222031 100 17894629292627448999", "18681886 176 17385734616229836062", "19141452 34 18342460378605335327", "200 152 17775566412033365699", "20645477 70 18059018276787384398", "21033648 29 18337941338338400993", "21267235 1 18041292014801194463", "21792961 116 18337971008742608750", "221357 26 18271526407703479660", "22289505 5 18272367525830644564", "2297311 6 18188219718722917863", "23402539 116 18040433300451747255", "23557571 272 18187368701313392077", "23559900 14 18041273258035395823", "3323516 105 18412543197882014050", "3524813 1 18409440388890398712", "46194498 28 18408612457151518980", "5104073 3 18115585933616479153", "5281201 14 18272091561143805676", "542803 24 15985385581565119919", "6049 1 18410003313074081340", "7495541 125 18413108359838778574" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38491, 10, -2 }, { 1173, 10, -2 }, { 208, 10, -2 }, { 118, 10, -2 }, { 636, 10, -2 }, { 94, 10, -2 }, { 1, 10, -2 }, { -224, 10, -2 }, { -35, 10, -2 }, { -128, 10, -2 }, { -25, 10, -2 }, { -3, 10, -1 }, { 58, 10, -2 }, { 224, 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 { 817881, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2143, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 13, 2, 7, 16, 17, 15, 6, 9, 4, 8, 14, 3, 12, 5, 11, 10 } } } } }, 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 -0.36", "10 0.09", "11 0.08", "12 0.54", "13 -0.15", "14 0.14", "15 0.41", "16 -0.15", "17 -0.15", "18 0.16", "19 0.37", "2 -0.57", "20 0.28", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "28 0.15", "29 0.4", "3 -0.55", "30 0.15", "31 0.15", "4 -0.87", "5 -0.62", "6 0.12", "7 -0.14", "8 -0.15", "9 -0.15" } }, { 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 { 5, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 acceptor", "6 5 10 15 16 17 18 rings", "6 6 7 8 9 11 13 rings" } } }, count { heavy-atom 20, 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 7 } } }