PC-Compound ::= { id { id cid 2839697 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 7, 9, 13, 16, 14, 17, 15, 18, 12, 7, 12, 20, 8, 19, 10, 11, 12, 21, 22, 14, 23, 13, 24, 15, 15, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 8, below 19, parity any, type tetrahedral } }, 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 }, conformers { { x { { -28154, 10, -4 }, { 11675, 10, -4 }, { 28957, 10, -4 }, { 33291, 10, -4 }, { -45482, 10, -4 }, { -26868, 10, -4 }, { -19324, 10, -4 }, { -5423, 10, -4 }, { -4078, 10, -3 }, { 5436, 10, -4 }, { -3281, 10, -4 }, { -38212, 10, -4 }, { 9722, 10, -4 }, { 18438, 10, -4 }, { 20581, 10, -4 }, { 12225, 10, -4 }, { 25899, 10, -4 }, { 413, 10, -2 }, { -1949, 10, -3 }, { -24029, 10, -4 }, { -50709, 10, -4 }, { -40107, 10, -4 }, { 3182, 10, -4 }, { -11594, 10, -4 }, { 20497, 10, -4 }, { 2767, 10, -4 }, { 13885, 10, -4 }, { 20862, 10, -4 }, { 20311, 10, -4 }, { 3543, 10, -3 }, { 47558, 10, -4 }, { 35255, 10, -4 }, { 47896, 10, -4 } }, y { { 8369, 10, -4 }, { -25443, 10, -4 }, { 18487, 10, -4 }, { -8494, 10, -4 }, { -7204, 10, -4 }, { 5637, 10, -4 }, { 11858, 10, -4 }, { 648, 10, -3 }, { -1813, 10, -4 }, { 15046, 10, -4 }, { -7117, 10, -4 }, { -1545, 10, -4 }, { -12147, 10, -4 }, { 10014, 10, -4 }, { -3582, 10, -4 }, { -3393, 10, -3 }, { 32234, 10, -4 }, { -6848, 10, -4 }, { 22651, 10, -4 }, { 6655, 10, -4 }, { 2249, 10, -4 }, { -121, 10, -2 }, { 25514, 10, -4 }, { -13996, 10, -4 }, { -31046, 10, -4 }, { -33562, 10, -4 }, { -44184, 10, -4 }, { 36724, 10, -4 }, { 33652, 10, -4 }, { 37493, 10, -4 }, { 2067, 10, -4 }, { -6294, 10, -4 }, { -15538, 10, -4 } }, z { { 16543, 10, -4 }, { 6603, 10, -4 }, { -1466, 10, -4 }, { 3028, 10, -4 }, { -14296, 10, -4 }, { -9441, 10, -4 }, { 1164, 10, -4 }, { 1653, 10, -4 }, { 8647, 10, -4 }, { -154, 10, -4 }, { 3914, 10, -4 }, { -6192, 10, -4 }, { 4366, 10, -4 }, { 296, 10, -4 }, { 2557, 10, -4 }, { -4845, 10, -4 }, { -3724, 10, -4 }, { -8651, 10, -4 }, { -658, 10, -4 }, { -19138, 10, -4 }, { 10727, 10, -4 }, { 12275, 10, -4 }, { -1876, 10, -4 }, { 5247, 10, -4 }, { -11405, 10, -4 }, { -10344, 10, -4 }, { -143, 10, -3 }, { 4904, 10, -4 }, { -13039, 10, -4 }, { -4917, 10, -4 }, { -7679, 10, -4 }, { -17774, 10, -4 }, { -9461, 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 "002B549100000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 724686, 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 { 35531, 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 { "11471102 20 18408039619497631180", "11578080 2 11965344743036004711", "11615757 297 18413109450665454897", "12236239 1 17988928864476377657", "12553582 1 18265619783888769474", "13140716 1 18336551619991120242", "13380536 305 18409453600536569496", "13583140 156 16878494756319028496", "13862211 1 18336824183370140386", "14250199 8 18410577275360371337", "14251717 144 18410288125018412516", "14576447 43 18342446037429900663", "14787075 74 17774425192289369832", "15375462 189 18131351908483572339", "16945 1 18336830788485970560", "18186145 218 18410580608086285452", "19422 9 17989210356316530629", "200 152 18342451535267217937", "204376 136 18118687853112896952", "20645477 70 18335692845733423111", "21452121 199 17756130203588045650", "21475661 188 14057583343678421310", "21524375 3 18190178069481507096", "21634736 98 18342734165147188750", "21639500 275 18408039632387814409", "22112679 90 17632864113906463457", "221490 88 18335144240591319547", "22182313 1 18118421763151587162", "2255824 54 18411140242551651640", "2334 1 18193279821758206154", "23402539 116 18269838606369013598", "23557571 272 16660653942726151581", "23598291 2 18131077025881201813", "2748010 2 18190474941868124352", "3060560 45 18408599267016711214", "58051976 378 18339358694462160644", "633830 44 18271263693233744693", "7364860 26 18411139104247973370", "77492 1 17989211451612403529", "7832392 63 17979923708988142873", "81228 2 16822483074410145832", "8272917 22 18410576154700857405" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34582, 10, -2 }, { 739, 10, -2 }, { 29, 10, -1 }, { 109, 10, -2 }, { 436, 10, -2 }, { 66, 10, -2 }, { 4, 10, -2 }, { -6, 10, -2 }, { -15, 10, -1 }, { -329, 10, -2 }, { -28, 10, -2 }, { 11, 10, -1 }, { 5, 10, -2 }, { -61, 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 { 714122, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2025, 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 "2012.02.08" }, value ivec { 8, 19, 13, 9, 18, 17, 5, 20, 6, 10, 16, 14, 12, 15, 7, 11, 1, 2, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "21", "1 -0.46", "10 -0.15", "11 -0.15", "12 0.57", "13 0.08", "14 0.08", "15 0.08", "16 0.28", "17 0.28", "18 0.28", "2 -0.36", "20 0.37", "23 0.15", "24 0.15", "3 -0.36", "4 -0.36", "5 -0.57", "6 -0.73", "7 0.67", "8 -0.14", "9 0.29" } }, { 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 { 48, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 1 6 7 9 12 rings", "6 8 10 11 13 14 15 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }