PC-Compounds ::= { { id { id cid 40733792 }, 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 }, element { cl, f, f, f, o, o, o, o, n, n, 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 }, charge { { aid 7, value -1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28 }, aid2 { 21, 18, 18, 18, 14, 24, 28, 25, 25, 10, 12, 14, 13, 13, 14, 17, 15, 16, 18, 19, 29, 20, 30, 22, 31, 21, 25, 21, 32, 23, 33, 24, 34, 26, 27, 35, 28, 36, 37 }, order { single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 11, ltop 13, lbottom 14, right 17, rtop 31, rbottom 22, parity opposite, type planar }, planar { left 22, ltop 17, lbottom 33, right 23, rtop 34, rbottom 24, parity opposite, 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 }, conformers { { x { { 57228, 10, -4 }, { -17835, 10, -4 }, { 109, 10, -3 }, { -172, 10, -4 }, { -7111, 10, -4 }, { -51094, 10, -4 }, { 60027, 10, -4 }, { 65567, 10, -4 }, { 1033, 10, -3 }, { 1125, 10, -3 }, { -10727, 10, -4 }, { 21399, 10, -4 }, { -931, 10, -4 }, { -2857, 10, -4 }, { 33602, 10, -4 }, { 20338, 10, -4 }, { -23987, 10, -4 }, { -4453, 10, -4 }, { 44744, 10, -4 }, { 31481, 10, -4 }, { 43684, 10, -4 }, { -32741, 10, -4 }, { -46105, 10, -4 }, { -55412, 10, -4 }, { 5748, 10, -3 }, { -69121, 10, -4 }, { -73507, 10, -4 }, { -62167, 10, -4 }, { 34528, 10, -4 }, { 11193, 10, -4 }, { -29185, 10, -4 }, { 30518, 10, -4 }, { -2864, 10, -3 }, { -50743, 10, -4 }, { -75264, 10, -4 }, { -83663, 10, -4 }, { -60377, 10, -4 } }, y { { -32167, 10, -4 }, { 38329, 10, -4 }, { 42848, 10, -4 }, { 42844, 10, -4 }, { -12652, 10, -4 }, { -22764, 10, -4 }, { -6663, 10, -4 }, { 236, 10, -3 }, { 3545, 10, -4 }, { 17446, 10, -4 }, { 11216, 10, -4 }, { -4779, 10, -4 }, { 22064, 10, -4 }, { -1263, 10, -4 }, { -584, 10, -4 }, { -17337, 10, -4 }, { 1206, 10, -3 }, { 36543, 10, -4 }, { -8946, 10, -4 }, { -25701, 10, -4 }, { -21504, 10, -4 }, { 518, 10, -4 }, { 1516, 10, -4 }, { -9886, 10, -4 }, { -4153, 10, -4 }, { -9417, 10, -4 }, { -22871, 10, -4 }, { -30603, 10, -4 }, { 9164, 10, -4 }, { -2085, 10, -3 }, { 21538, 10, -4 }, { -35419, 10, -4 }, { -9474, 10, -4 }, { 11357, 10, -4 }, { -537, 10, -4 }, { -26483, 10, -4 }, { -41253, 10, -4 } }, z { { -5171, 10, -4 }, { -494, 10, -4 }, { 933, 10, -3 }, { -12441, 10, -4 }, { -1089, 10, -4 }, { 1359, 10, -4 }, { 19895, 10, -4 }, { -47, 10, -4 }, { -2133, 10, -4 }, { -22, 10, -2 }, { -902, 10, -4 }, { -2778, 10, -4 }, { -1472, 10, -4 }, { -1353, 10, -4 }, { 2518, 10, -4 }, { -8756, 10, -4 }, { -126, 10, -4 }, { -1269, 10, -4 }, { 1836, 10, -4 }, { -9437, 10, -4 }, { -4141, 10, -4 }, { 382, 10, -4 }, { 1165, 10, -4 }, { 1788, 10, -4 }, { 7541, 10, -4 }, { 2819, 10, -4 }, { 3043, 10, -4 }, { 2129, 10, -4 }, { 7258, 10, -4 }, { -13421, 10, -4 }, { 176, 10, -4 }, { -14213, 10, -4 }, { 167, 10, -4 }, { 1434, 10, -4 }, { 3348, 10, -4 }, { 3777, 10, -4 }, { 1909, 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 "026D8C6000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 80184, 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 { 45736, 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 18410578375156601999", "12107183 9 18269852960693081745", "12166972 35 17748828531144767036", "12342043 65 17559125272353723398", "12516196 113 18410576193060475667", "12623949 98 17774453685034353110", "13782708 43 17988082154539839646", "13955234 65 17982175818841197041", "14394314 77 18336268938614019379", "1454969 45 18339368560486862140", "15042514 8 18339644421651244453", "15183329 4 11314302832677723990", "15927050 60 17477486868740217724", "17492 89 18194401096355140134", "20028762 73 18272090539264304175", "20567600 70 18336265742768298635", "20771845 171 17679022853059650012", "21033650 10 16370993098084545541", "21049683 271 18336833112159002884", "21267235 1 18413113848870468518", "22149856 69 18272382940025132763", "2260408 40 17273724034025124023", "23559900 14 18339637945616009187", "23569914 152 11964491264942729698", "24771750 20 17828494891829501588", "249057 3 18409448077947222141", "249999 5 18053099815900725609", "2747138 104 18413388735546344482", "283562 15 18262238794144197728", "2838139 119 8574712377964000115", "3004659 81 18041003942169440830", "3103668 31 18115021880558732413", "3421961 26 18340770459345505305", "3627633 1 18338237051169231757", "4058900 60 10231768815859821877", "4144715 1 17696192505275483922", "4461854 278 17916879031155327735", "469060 322 18337682909839781056", "5104073 3 18057317285138626602", "59682541 35 18271516581525182306", "6004065 56 18337954609729440515", "6201320 221 17025401501603051979", "77188 2 18410859871435011325", "7970288 3 18410294688209352767", "9962374 69 18196648713303455631" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52284, 10, -2 }, { 1741, 10, -2 }, { 469, 10, -2 }, { 89, 10, -2 }, { 1161, 10, -2 }, { 502, 10, -2 }, { -17, 10, -2 }, { -199, 10, -1 }, { -389, 10, -2 }, { 155, 10, -2 }, { 71, 10, -2 }, { -105, 10, -2 }, { 2, 10, -2 }, { 109, 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 { 1137591, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2861, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 20, 9, 17, 8, 19, 12, 15, 24, 5, 23, 10, 18, 11, 13, 16, 6, 21, 4, 7, 14, 3, 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 { "37", "1 -0.18", "10 -0.51", "11 0.03", "12 0.12", "13 0.37", "14 0.62", "15 -0.15", "16 -0.15", "17 -0.15", "18 1.08", "19 -0.18", "2 -0.34", "20 -0.15", "21 0.18", "22 -0.15", "23 -0.11", "24 0.09", "25 0.98", "26 -0.15", "27 -0.15", "28 -0.01", "29 0.15", "3 -0.34", "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 -0.34", "5 -0.57", "6 -0.28", "7 -0.9", "8 -0.9", "9 -0.11" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 52, 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 { "9", "1 10 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 7 8 25 anion", "5 6 24 26 27 28 rings", "5 9 10 11 13 14 rings", "6 12 15 16 19 20 21 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }