PC-Compound ::= { id { id cid 56339191 }, 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, 38, 39, 40, 41, 42, 43, 44, 45 }, element { s, s, f, o, o, o, n, n, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 24, 27, 27, 27, 28, 28, 28 }, aid2 { 9, 14, 14, 25, 17, 24, 11, 26, 10, 11, 14, 26, 27, 42, 11, 13, 18, 19, 13, 15, 16, 29, 20, 30, 21, 31, 20, 21, 22, 32, 23, 33, 34, 35, 25, 36, 25, 37, 26, 38, 39, 28, 40, 41, 43, 44, 45 }, order { single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 1, lbottom 11, right 13, rtop 12, rbottom 29, parity same, type planar } }, 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, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -97, 10, -2 }, { -30466, 10, -4 }, { -90242, 10, -4 }, { 51327, 10, -4 }, { -32949, 10, -4 }, { 73877, 10, -4 }, { -3466, 10, -3 }, { 76824, 10, -4 }, { -13423, 10, -4 }, { -48998, 10, -4 }, { -28047, 10, -4 }, { 994, 10, -3 }, { -451, 10, -3 }, { -26576, 10, -4 }, { 17567, 10, -4 }, { 16175, 10, -4 }, { 37662, 10, -4 }, { -56303, 10, -4 }, { -55627, 10, -4 }, { 31428, 10, -4 }, { 30035, 10, -4 }, { -70236, 10, -4 }, { -69559, 10, -4 }, { 57761, 10, -4 }, { -76864, 10, -4 }, { 70259, 10, -4 }, { 89036, 10, -4 }, { 8627, 10, -3 }, { -7898, 10, -4 }, { 12857, 10, -4 }, { 1037, 10, -3 }, { -51313, 10, -4 }, { -50071, 10, -4 }, { 37034, 10, -4 }, { 34841, 10, -4 }, { -75928, 10, -4 }, { -74724, 10, -4 }, { 60621, 10, -4 }, { 51403, 10, -4 }, { 93995, 10, -4 }, { 95563, 10, -4 }, { 72931, 10, -4 }, { 95605, 10, -4 }, { 79671, 10, -4 }, { 81414, 10, -4 } }, y { { -9704, 10, -4 }, { -31106, 10, -4 }, { -4876, 10, -4 }, { 11704, 10, -4 }, { 19957, 10, -4 }, { -643, 10, -4 }, { -3524, 10, -4 }, { -10786, 10, -4 }, { 6725, 10, -4 }, { -387, 10, -3 }, { 8806, 10, -4 }, { 15315, 10, -4 }, { 16597, 10, -4 }, { -14811, 10, -4 }, { 13038, 10, -4 }, { 16376, 10, -4 }, { 1289, 10, -3 }, { -8777, 10, -4 }, { 7, 10, -2 }, { 11826, 10, -4 }, { 15164, 10, -4 }, { -9112, 10, -4 }, { 364, 10, -4 }, { 3444, 10, -4 }, { -4543, 10, -4 }, { -2727, 10, -4 }, { -17855, 10, -4 }, { -30573, 10, -4 }, { 26767, 10, -4 }, { 1225, 10, -3 }, { 18158, 10, -4 }, { -12223, 10, -4 }, { 4482, 10, -4 }, { 10325, 10, -4 }, { 16001, 10, -4 }, { -12899, 10, -4 }, { 3904, 10, -4 }, { 9432, 10, -4 }, { -4945, 10, -4 }, { -20166, 10, -4 }, { -11255, 10, -4 }, { -11902, 10, -4 }, { -35907, 10, -4 }, { -37242, 10, -4 }, { -28432, 10, -4 } }, z { { 3332, 10, -4 }, { 2122, 10, -4 }, { -184, 10, -3 }, { 3254, 10, -4 }, { -2086, 10, -4 }, { 11239, 10, -4 }, { 427, 10, -4 }, { -9479, 10, -4 }, { 372, 10, -4 }, { -156, 10, -4 }, { -779, 10, -4 }, { 333, 10, -4 }, { -688, 10, -4 }, { 2155, 10, -4 }, { -11122, 10, -4 }, { 12765, 10, -4 }, { 2288, 10, -4 }, { 10666, 10, -4 }, { -11548, 10, -4 }, { -10144, 10, -4 }, { 13744, 10, -4 }, { 10099, 10, -4 }, { -12116, 10, -4 }, { -6217, 10, -4 }, { -1291, 10, -4 }, { -309, 10, -4 }, { -6385, 10, -4 }, { 1365, 10, -4 }, { -2557, 10, -4 }, { -20892, 10, -4 }, { 21787, 10, -4 }, { 19686, 10, -4 }, { -20091, 10, -4 }, { -19324, 10, -4 }, { 23453, 10, -4 }, { 18537, 10, -4 }, { -20989, 10, -4 }, { -14941, 10, -4 }, { -9349, 10, -4 }, { -15863, 10, -4 }, { -576, 10, -4 }, { -18796, 10, -4 }, { 3398, 10, -4 }, { -4286, 10, -4 }, { 10942, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035BAAF700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 861342, 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 { 40605, 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 { "10119406 146 18260548931263047691", "10299344 5 15140671497324045641", "106641 1 13614519666788089748", "10670039 82 18261390023451519189", "10674148 151 17676202494455047216", "11273773 46 18334017185280479530", "11297750 10 18202273694073573568", "11408170 108 17417823798746839870", "11456790 92 17561094622253746859", "11524674 6 17775004622006263439", "117089 54 17699862718424497542", "12236239 1 17168420562500495549", "12592606 108 18411699915260799567", "12643181 29 18410008883467374746", "12741549 16 16917348125685042128", "12758862 56 18261670466907624424", "13540713 4 15480727230262415972", "13540713 5 15431700011016835644", "13668630 136 17967252005366474420", "13673619 4 18413670206228802152", "13685833 64 18413389847943133768", "13914758 101 16773807995549485649", "14202775 3 18337393846721916347", "14216079 64 18412827963405397958", "14251764 18 17775288283142432680", "14294032 229 17677886834922268349", "14347424 109 17560797771484241136", "14428016 248 12035726497228589063", "14856354 85 15791733044884817427", "15183329 4 17603305934648597208", "15230672 131 18186795885472809347", "15510800 12 18130239168594395590", "15849732 13 17386004005115769669", "18603816 31 17632285818082269423", "18643901 69 18187085035576488244", "19302320 297 10663805362451715166", "19315958 150 18339079415031324928", "20105231 36 17894636967687002587", "2026 5 18339923689564222758", "21130935 74 18057602264159693491", "21150785 3 15285356223521898701", "21267235 1 18261115183465693944", "21781051 124 17968957408199846907", "22224240 67 14979959176979553220", "23559900 14 18267861872876987113", "23569917 315 18338240496387182755", "23576562 1 14491056989339757686", "28498 318 18409448089581884404", "3004659 81 17749104525854503364", "335352 9 18336827593415391861", "3383291 50 18273497866538940822", "4325135 7 12252177485553253451", "439807 62 18408889521429086838", "444769 64 18341332271301489207", "5381727 24 18131353038783079559", "5470011 282 17822300098175303414", "5719381 82 18260545594653538778", "59682541 35 10663816399546091997", "59755656 215 18408601461402192255", "6081469 158 18186800258339541894", "6138700 20 18408041823348422095", "6438161 24 18411697682610547978" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54908, 10, -2 }, { 2762, 10, -2 }, { 249, 10, -2 }, { 111, 10, -2 }, { 2304, 10, -2 }, { 162, 10, -2 }, { -5, 10, -2 }, { 1772, 10, -2 }, { 3, 10, 0 }, { 315, 10, -2 }, { -22, 10, -2 }, { 2, 10, -2 }, { -2, 10, -1 }, { 123, 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 { 115277, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3147, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 48, 71, 18, 61, 82, 19, 7, 84, 77, 45, 40, 4, 79, 70, 41, 37, 28, 46, 49, 13, 53, 75, 62, 81, 57, 66, 42, 85, 26, 52, 63, 6, 14, 33, 47, 54, 25, 35, 22, 31, 64, 16, 58, 10, 67, 43, 44, 56, 69, 68, 12, 80, 38, 50, 60, 76, 74, 55, 15, 78, 8, 11, 72, 3, 32, 39, 73, 51, 24, 34, 83, 65, 2, 27, 9, 21, 59, 29, 17, 30, 20, 5, 36, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "37", "1 -0.24", "10 0.12", "11 0.62", "12 0.03", "13 -0.18", "14 0.58", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.38", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.34", "25 0.19", "26 0.57", "27 0.3", "29 0.15", "3 -0.19", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.36", "42 0.37", "5 -0.57", "6 -0.57", "7 -0.24", "8 -0.73", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 74, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "5 1 7 9 11 14 rings", "6 10 18 19 22 23 25 rings", "6 12 15 16 17 20 21 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }