PC-Compound ::= { id { id cid 3559144 }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { o, o, o, n, n, n, n, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 13, 19, 22, 23, 8, 9, 10, 6, 18, 22, 48, 21, 23, 49, 11, 12, 14, 29, 30, 15, 31, 32, 13, 33, 17, 34, 16, 35, 36, 37, 38, 39, 40, 17, 18, 41, 42, 43, 44, 45, 22, 23, 46, 47, 24, 25, 26, 50, 27, 51, 28, 52, 28, 53, 54 }, order { single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 6, right 18, rtop 16, rbottom 42, parity any, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -33758, 10, -4 }, { 20254, 10, -4 }, { 51683, 10, -4 }, { -64297, 10, -4 }, { -2557, 10, -4 }, { 9212, 10, -4 }, { 49085, 10, -4 }, { -51365, 10, -4 }, { -74981, 10, -4 }, { -67034, 10, -4 }, { -4883, 10, -3 }, { -41115, 10, -4 }, { -36043, 10, -4 }, { -73989, 10, -4 }, { -69249, 10, -4 }, { -25794, 10, -4 }, { -28329, 10, -4 }, { -12216, 10, -4 }, { -29619, 10, -4 }, { 32563, 10, -4 }, { 60503, 10, -4 }, { 20205, 10, -4 }, { 45623, 10, -4 }, { 62394, 10, -4 }, { 69868, 10, -4 }, { 73649, 10, -4 }, { 81123, 10, -4 }, { 83014, 10, -4 }, { -75352, 10, -4 }, { -84685, 10, -4 }, { -59304, 10, -4 }, { -76181, 10, -4 }, { -56405, 10, -4 }, { -42408, 10, -4 }, { -74513, 10, -4 }, { -64694, 10, -4 }, { -82308, 10, -4 }, { -77599, 10, -4 }, { -60495, 10, -4 }, { -717, 10, -2 }, { -20549, 10, -4 }, { -10601, 10, -4 }, { -37643, 10, -4 }, { -20574, 10, -4 }, { -27439, 10, -4 }, { 31832, 10, -4 }, { 32861, 10, -4 }, { 9547, 10, -4 }, { 42786, 10, -4 }, { 55175, 10, -4 }, { 69122, 10, -4 }, { 75123, 10, -4 }, { 88427, 10, -4 }, { 91779, 10, -4 } }, y { { -22718, 10, -4 }, { 18931, 10, -4 }, { 16695, 10, -4 }, { 5016, 10, -4 }, { 3811, 10, -4 }, { 65, 10, -4 }, { -3401, 10, -4 }, { 2587, 10, -4 }, { -4512, 10, -4 }, { 17001, 10, -4 }, { -8972, 10, -4 }, { 11751, 10, -4 }, { -11368, 10, -4 }, { -15933, 10, -4 }, { 2877, 10, -3 }, { -2203, 10, -4 }, { 9357, 10, -4 }, { -4541, 10, -4 }, { -34265, 10, -4 }, { 2891, 10, -4 }, { -3664, 10, -4 }, { 8275, 10, -4 }, { 6336, 10, -4 }, { -14245, 10, -4 }, { 6652, 10, -4 }, { -14508, 10, -4 }, { 6388, 10, -4 }, { -4192, 10, -4 }, { -8101, 10, -4 }, { 409, 10, -4 }, { 19102, 10, -4 }, { 15603, 10, -4 }, { -16425, 10, -4 }, { 20895, 10, -4 }, { -12212, 10, -4 }, { -21613, 10, -4 }, { -22901, 10, -4 }, { 26823, 10, -4 }, { 31079, 10, -4 }, { 37725, 10, -4 }, { 16675, 10, -4 }, { -13757, 10, -4 }, { -37638, 10, -4 }, { -32226, 10, -4 }, { -42227, 10, -4 }, { -7982, 10, -4 }, { 7151, 10, -4 }, { -8645, 10, -4 }, { -11317, 10, -4 }, { -22349, 10, -4 }, { 15149, 10, -4 }, { -22747, 10, -4 }, { 14411, 10, -4 }, { -44, 10, -2 } }, z { { 15436, 10, -4 }, { 6854, 10, -4 }, { 15517, 10, -4 }, { -9251, 10, -4 }, { 9066, 10, -4 }, { 14585, 10, -4 }, { 3644, 10, -4 }, { -4169, 10, -4 }, { -6985, 10, -4 }, { -16926, 10, -4 }, { 3215, 10, -4 }, { -6519, 10, -4 }, { 8247, 10, -4 }, { -16914, 10, -4 }, { -7619, 10, -4 }, { 5897, 10, -4 }, { -1485, 10, -4 }, { 11126, 10, -4 }, { 8165, 10, -4 }, { 19886, 10, -4 }, { -4716, 10, -4 }, { 12987, 10, -4 }, { 1295, 10, -3 }, { -13606, 10, -4 }, { -406, 10, -3 }, { -21841, 10, -4 }, { -12297, 10, -4 }, { -21187, 10, -4 }, { 3361, 10, -4 }, { -8458, 10, -4 }, { -24403, 10, -4 }, { -22837, 10, -4 }, { 5386, 10, -4 }, { -12198, 10, -4 }, { -27207, 10, -4 }, { -15962, 10, -4 }, { -15458, 10, -4 }, { -797, 10, -4 }, { -1487, 10, -4 }, { -1342, 10, -3 }, { -3487, 10, -4 }, { 17001, 10, -4 }, { 1528, 10, -4 }, { 2348, 10, -4 }, { 15334, 10, -4 }, { 21101, 10, -4 }, { 29986, 10, -4 }, { 19794, 10, -4 }, { 2536, 10, -4 }, { -14217, 10, -4 }, { 2576, 10, -4 }, { -28764, 10, -4 }, { -11791, 10, -4 }, { -27598, 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 "00364EE800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 94708, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50751, 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 { "10066227 49 17346599664207377902", "11386260 185 18342167916891869336", "11973863 73 15195296326478315175", "13668630 136 17489866050712744358", "14251757 52 14273451475013559244", "14931854 50 18342740680728699330", "15183329 4 18334577915268214464", "15188451 53 13254791331027016552", "15198563 99 18338808806227739836", "15276724 80 16226318236060196133", "15519825 34 11815602078213198100", "1577012 14 16877659054467130113", "17134984 74 18060420197605693110", "1768 124 14548746063190752220", "1768 4 13118293589842143998", "1818759 1 15769782372645138156", "2026 5 17203055076039129790", "21307412 95 18273222988721407662", "21792934 111 9799697008811813859", "21987483 16 12678021667395400087", "22061861 79 18060701697755595280", "23081809 10 16660635285029528944", "23559900 14 18340203093506295368", "23576562 1 17896041121186548813", "25269216 80 17532099456536204115", "3711267 37 16226052175863854252", "406291 66 15267338518061477868", "445580 126 14490189432549173660", "4616759 239 8935003698739529143", "5911458 16 16298392340179276044", "59682541 35 10737293445683585108", "59755656 215 18410006624277511010", "9962374 69 16343695539997060932", "9980921 221 18270404862899549041" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53869, 10, -2 }, { 288, 10, -1 }, { 233, 10, -2 }, { 202, 10, -2 }, { 2291, 10, -2 }, { 77, 10, -2 }, { 26, 10, -2 }, { -149, 10, -2 }, { 211, 10, -1 }, { -411, 10, -2 }, { -3, 10, -2 }, { 243, 10, -2 }, { 24, 10, -2 }, { 341, 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 { 1118652, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3063, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 40, 22, 45, 55, 42, 36, 4, 34, 56, 19, 57, 32, 28, 33, 20, 41, 9, 38, 3, 10, 6, 51, 1, 17, 50, 39, 14, 44, 29, 48, 5, 31, 24, 35, 11, 23, 30, 8, 54, 52, 43, 12, 37, 7, 46, 53, 15, 16, 18, 21, 49, 47, 27, 13, 26, 25 } } } } }, 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 -0.36", "10 0.37", "11 -0.15", "12 -0.15", "13 0.08", "16 0.09", "17 -0.15", "18 0.3", "19 0.28", "2 -0.57", "20 0.12", "21 0.12", "22 0.57", "23 0.57", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "33 0.15", "34 0.15", "4 -0.84", "41 0.15", "42 0.06", "48 0.37", "49 0.37", "5 -0.51", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.37", "7 -0.55", "8 0.1", "9 0.37" } }, { 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 { 11, 10, 0 } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 20 anion", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 21 24 25 26 27 28 rings", "6 8 11 12 13 16 17 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } }