PC-Compounds ::= { { id { id cid 148189 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18 }, aid2 { 7, 29, 10, 17, 36, 5, 6, 7, 8, 6, 19, 20, 21, 22, 10, 11, 9, 13, 12, 14, 12, 23, 24, 25, 15, 26, 27, 28, 16, 17, 16, 30, 18, 31, 32, 33, 34, 35 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 10, bottom 4, below 11, parity counterclockwise, 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, 34, 35, 36 }, conformers { { x { { -34154, 10, -4 }, { -1486, 10, -3 }, { 33846, 10, -4 }, { -17151, 10, -4 }, { -27765, 10, -4 }, { -23002, 10, -4 }, { -21157, 10, -4 }, { -2433, 10, -4 }, { 6846, 10, -4 }, { -11477, 10, -4 }, { -21337, 10, -4 }, { 2555, 10, -4 }, { 825, 10, -4 }, { 21504, 10, -4 }, { 13432, 10, -4 }, { 25211, 10, -4 }, { 30371, 10, -4 }, { 38746, 10, -4 }, { -25268, 10, -4 }, { -37816, 10, -4 }, { -29849, 10, -4 }, { -16936, 10, -4 }, { -11612, 10, -4 }, { -28761, 10, -4 }, { -24131, 10, -4 }, { -6427, 10, -4 }, { 729, 10, -4 }, { 10429, 10, -4 }, { -36619, 10, -4 }, { 1373, 10, -3 }, { 2588, 10, -3 }, { 39685, 10, -4 }, { 46698, 10, -4 }, { 39872, 10, -4 }, { 40346, 10, -4 }, { 3833, 10, -3 } }, y { { -8655, 10, -4 }, { -27336, 10, -4 }, { 18393, 10, -4 }, { 8788, 10, -4 }, { 19535, 10, -4 }, { 1208, 10, -3 }, { -4566, 10, -4 }, { 12372, 10, -4 }, { 2535, 10, -4 }, { -15631, 10, -4 }, { -3411, 10, -4 }, { -11397, 10, -4 }, { 26927, 10, -4 }, { 2417, 10, -4 }, { -19132, 10, -4 }, { -10576, 10, -4 }, { 14336, 10, -4 }, { -1668, 10, -3 }, { 30053, 10, -4 }, { 17491, 10, -4 }, { 5117, 10, -4 }, { 17535, 10, -4 }, { -462, 10, -4 }, { 397, 10, -3 }, { -12951, 10, -4 }, { 31561, 10, -4 }, { 32342, 10, -4 }, { 28481, 10, -4 }, { -16625, 10, -4 }, { -29914, 10, -4 }, { 22707, 10, -4 }, { 12117, 10, -4 }, { -9191, 10, -4 }, { -22075, 10, -4 }, { -23747, 10, -4 }, { 10928, 10, -4 } }, z { { 354, 10, -4 }, { -1136, 10, -4 }, { 10949, 10, -4 }, { -1913, 10, -4 }, { -3567, 10, -4 }, { -15641, 10, -4 }, { 4595, 10, -4 }, { -558, 10, -4 }, { -1212, 10, -4 }, { 348, 10, -4 }, { 19868, 10, -4 }, { -146, 10, -3 }, { 1559, 10, -4 }, { -1743, 10, -4 }, { -2252, 10, -4 }, { -2523, 10, -4 }, { -2208, 10, -4 }, { -3461, 10, -4 }, { -3024, 10, -4 }, { -35, 10, -4 }, { -20328, 10, -4 }, { -22792, 10, -4 }, { 23942, 10, -4 }, { 23108, 10, -4 }, { 24491, 10, -4 }, { 8331, 10, -4 }, { -7946, 10, -4 }, { 6469, 10, -4 }, { 5349, 10, -4 }, { -2161, 10, -4 }, { -7613, 10, -4 }, { -753, 10, -3 }, { -2915, 10, -4 }, { -12922, 10, -4 }, { 4751, 10, -4 }, { 15281, 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 "000242DD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 661547, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3561, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10608611 8 18410008819248314180", "10863032 1 18413106139319503197", "10967382 1 18338800133949023772", "1100329 8 16175944888122400744", "11132069 177 18195246839428307696", "11578080 2 16698886104822948497", "11680986 33 18410851036934365108", "12382932 28 18340487888787832208", "13140716 1 18337955575769462840", "13294875 104 16883828233848250481", "13296908 3 18335141977275176288", "13897977 150 18337950074006254597", "14223421 5 18267303308242787274", "14614273 12 18338229500188444191", "15219456 202 18410572877350712036", "16945 1 18265062516224559861", "17804303 29 18339085874356065950", "17844478 74 18041580103600156291", "18186145 218 18191294988353362085", "200 152 17988915635723846463", "20510252 161 18413108355375071497", "21501502 16 18410013229979085220", "21524375 3 17753326470421978837", "2334 1 18409731767871504140", "23402539 116 18197486329612469838", "23419403 2 17343754223036659395", "23493267 7 17459198390923574776", "23559900 14 18268991995680712862", "25 1 17684925809013792389", "2748010 2 18408889507583803444", "335352 9 18122344579989409422", "350125 39 18337682935540421246", "528886 8 18195240014788421841", "7364860 26 18272091604510229302", "74978 22 18339359673967671262", "81228 2 18114465681538869587", "8809292 202 18188779318654582386" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35282, 10, -2 }, { 54, 10, -1 }, { 274, 10, -2 }, { 107, 10, -2 }, { 272, 10, -2 }, { 22, 10, -2 }, { 28, 10, -2 }, { 11, 10, -2 }, { -1, 10, -1 }, { 21, 10, -2 }, { 1, 10, -2 }, { -63, 10, -2 }, { 14, 10, -2 }, { 93, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 767453, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1953, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.68", "10 0.49", "12 0.01", "13 0.14", "14 -0.14", "15 -0.15", "16 -0.14", "17 0.42", "18 0.14", "19 0.1", "2 -0.57", "20 0.1", "21 0.1", "22 0.1", "29 0.4", "3 -0.68", "30 0.15", "36 0.4", "4 -0.05", "5 -0.2", "6 -0.2", "7 0.44", "8 -0.18" } }, { 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 { 16, 10, -1 } }, { 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 1 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "5 9 12 14 15 16 rings", "6 4 7 8 9 10 12 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }