PC-Compound ::= { id { id cid 4251431 }, 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 }, element { s, s, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 14, 14, 15, 15, 17, 17, 18, 20, 20, 20 }, aid2 { 16, 19, 19, 20, 12, 13, 21, 28, 21, 12, 13, 16, 9, 16, 19, 11, 12, 14, 13, 15, 17, 22, 18, 23, 18, 24, 25, 21, 26, 27 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -10171, 10, -4 }, { -40526, 10, -4 }, { 19189, 10, -4 }, { 16586, 10, -4 }, { -73224, 10, -4 }, { -69598, 10, -4 }, { 1277, 10, -3 }, { -9216, 10, -4 }, { -22672, 10, -4 }, { 34884, 10, -4 }, { 34112, 10, -4 }, { 21284, 10, -4 }, { 20003, 10, -4 }, { 46997, 10, -4 }, { 45408, 10, -4 }, { -1542, 10, -4 }, { 58579, 10, -4 }, { 57791, 10, -4 }, { -24555, 10, -4 }, { -50803, 10, -4 }, { -65299, 10, -4 }, { 47606, 10, -4 }, { 44805, 10, -4 }, { 68326, 10, -4 }, { 6694, 10, -3 }, { -48683, 10, -4 }, { -48837, 10, -4 }, { -82669, 10, -4 } }, y { { -12968, 10, -4 }, { -10663, 10, -4 }, { 24055, 10, -4 }, { -22469, 10, -4 }, { 98, 10, -2 }, { -10175, 10, -4 }, { 1079, 10, -4 }, { 12608, 10, -4 }, { 9374, 10, -4 }, { 675, 10, -3 }, { -7018, 10, -4 }, { 12059, 10, -4 }, { -10781, 10, -4 }, { 13377, 10, -4 }, { -14951, 10, -4 }, { 1876, 10, -4 }, { 5568, 10, -4 }, { -8478, 10, -4 }, { -3634, 10, -4 }, { 4252, 10, -4 }, { 337, 10, -4 }, { 24184, 10, -4 }, { -25758, 10, -4 }, { 10372, 10, -4 }, { -14336, 10, -4 }, { 10441, 10, -4 }, { 9936, 10, -4 }, { 7152, 10, -4 } }, z { { -518, 10, -4 }, { -347, 10, -4 }, { 737, 10, -4 }, { -643, 10, -4 }, { -5417, 10, -4 }, { 4798, 10, -4 }, { 83, 10, -4 }, { 691, 10, -4 }, { 565, 10, -4 }, { 308, 10, -4 }, { -41, 10, -3 }, { 561, 10, -4 }, { -493, 10, -4 }, { 592, 10, -4 }, { -839, 10, -4 }, { 169, 10, -4 }, { 156, 10, -4 }, { -552, 10, -4 }, { -46, 10, -4 }, { 38, 10, -3 }, { 225, 10, -4 }, { 1126, 10, -4 }, { -1374, 10, -4 }, { 362, 10, -4 }, { -877, 10, -4 }, { -8395, 10, -4 }, { 9517, 10, -4 }, { -5394, 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 "0040DF2700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 505206, 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 { 45822, 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 { "10411042 1 18051131394546646054", "11089746 13 17346314921308953481", "11719270 70 18341327820993008802", "12107183 9 17622452636602691483", "12236239 1 17989488524389768007", "12516196 113 18131068247115469169", "12838862 33 18340469141456259424", "13167372 99 18272375231002025841", "13533116 47 13901641692258807604", "14170010 4 18410572907468458032", "14341114 176 18410859866785732503", "14933364 13 18334859416225621253", "15183329 4 18410008806933079137", "15196674 1 18411418457537544758", "200 152 18202844353096378219", "20645477 70 18341614772031591790", "21236236 1 18270683070096795737", "21267235 1 18341055134093814142", "21792934 111 18341319016847609560", "221357 26 18412262813806280780", "23402539 116 18201433709827258359", "23536379 177 18411700985150215931", "23559900 14 18339355370547714425", "29717793 49 17775289352557147348", "3004659 81 18333732407942805720", "335352 9 18411420622575569750", "34797466 226 16415482671043572192", "350125 39 18411699889490885325", "3545911 37 18411136943705356565", "4073 2 18041001803381261715", "4340502 62 16877660158258219666", "4463277 17 18410855464908406303", "5104073 3 18340485578243159648", "542803 24 14056717946311991079", "59755656 215 18335139761014282807", "59755656 520 17385438843581803899" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40145, 10, -2 }, { 1705, 10, -2 }, { 179, 10, -2 }, { 62, 10, -2 }, { 2353, 10, -2 }, { 5, 10, -2 }, { 0, 10, 0 }, { 33, 10, -2 }, { 2, 10, -1 }, { -12, 10, -1 }, { 1, 10, -2 }, { 11, 10, -2 }, { -2, 10, -2 }, { 34, 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 { 856246, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2246, 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 { 1, 38, 24, 32, 33, 5, 43, 18, 39, 42, 2, 41, 3, 30, 23, 11, 22, 27, 10, 13, 29, 19, 20, 12, 26, 35, 14, 28, 31, 9, 16, 34, 6, 17, 25, 7, 8, 15, 40, 36, 4, 37, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "26", "1 -0.08", "10 0.09", "11 0.09", "12 0.54", "13 0.54", "14 -0.15", "15 -0.15", "16 0.44", "17 -0.15", "18 -0.15", "19 0.43", "2 -0.29", "20 0.29", "21 0.66", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "28 0.5", "3 -0.57", "4 -0.57", "5 -0.65", "6 -0.57", "7 -0.18", "8 -0.34", "9 -0.34" } }, { 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 { 42, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 acceptor", "3 5 6 21 anion", "5 1 8 9 16 19 rings", "5 7 10 11 12 13 rings", "6 10 11 14 15 17 18 rings" } } }, count { heavy-atom 21, 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 1 } }