PC-Compounds ::= { { id { id cid 9586767 }, 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 }, element { o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 13, 13, 15, 15, 16, 16, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 10, 21, 7, 14, 25, 14, 17, 15, 17, 16, 17, 14, 39, 40, 9, 10, 9, 11, 13, 22, 12, 12, 23, 24, 26, 27, 28, 18, 19, 18, 20, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 17, right 14, rtop 6, rbottom 2, 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, 38, 39, 40 }, conformers { { x { { -38097, 10, -4 }, { -125, 10, -2 }, { 6974, 10, -4 }, { 26344, 10, -4 }, { 27451, 10, -4 }, { 7772, 10, -4 }, { -22959, 10, -4 }, { -30834, 10, -4 }, { -20587, 10, -4 }, { -35576, 10, -4 }, { -43452, 10, -4 }, { -45823, 10, -4 }, { -28299, 10, -4 }, { 122, 10, -3 }, { 39816, 10, -4 }, { 40887, 10, -4 }, { 20982, 10, -4 }, { 47684, 10, -4 }, { 4627, 10, -3 }, { 48534, 10, -4 }, { -35808, 10, -4 }, { -1102, 10, -3 }, { -51527, 10, -4 }, { -55682, 10, -4 }, { -15824, 10, -4 }, { -18203, 10, -4 }, { -35293, 10, -4 }, { -29385, 10, -4 }, { 58489, 10, -4 }, { 5298, 10, -3 }, { 38776, 10, -4 }, { 52001, 10, -4 }, { 41796, 10, -4 }, { 55325, 10, -4 }, { 54357, 10, -4 }, { -2535, 10, -3 }, { -424, 10, -2 }, { -3805, 10, -3 }, { 17881, 10, -4 }, { 263, 10, -3 } }, y { { 19834, 10, -4 }, { 899, 10, -3 }, { -859, 10, -4 }, { 6645, 10, -4 }, { -8861, 10, -4 }, { 17353, 10, -4 }, { 1255, 10, -4 }, { -19827, 10, -4 }, { -12073, 10, -4 }, { 683, 10, -3 }, { -14252, 10, -4 }, { -924, 10, -4 }, { -34073, 10, -4 }, { 7945, 10, -4 }, { 6264, 10, -4 }, { -8766, 10, -4 }, { -1043, 10, -4 }, { -1327, 10, -4 }, { 14625, 10, -4 }, { -17306, 10, -4 }, { 29572, 10, -4 }, { -16837, 10, -4 }, { -20187, 10, -4 }, { 3348, 10, -4 }, { 17271, 10, -4 }, { -35345, 10, -4 }, { -37559, 10, -4 }, { -40436, 10, -4 }, { -1448, 10, -4 }, { 21978, 10, -4 }, { 20062, 10, -4 }, { 8329, 10, -4 }, { -22564, 10, -4 }, { -11169, 10, -4 }, { -24816, 10, -4 }, { 29434, 10, -4 }, { 27795, 10, -4 }, { 39439, 10, -4 }, { 18139, 10, -4 }, { 23808, 10, -4 } }, z { { -5257, 10, -4 }, { -9602, 10, -4 }, { 8, 10, -4 }, { 10623, 10, -4 }, { -7791, 10, -4 }, { -15525, 10, -4 }, { -4111, 10, -4 }, { 4678, 10, -4 }, { -751, 10, -4 }, { -2046, 10, -4 }, { 6743, 10, -4 }, { 3381, 10, -4 }, { 8282, 10, -4 }, { -7775, 10, -4 }, { 11271, 10, -4 }, { -6577, 10, -4 }, { 1006, 10, -4 }, { 2852, 10, -4 }, { 21804, 10, -4 }, { -16122, 10, -4 }, { 4905, 10, -4 }, { -2641, 10, -4 }, { 10948, 10, -4 }, { 5009, 10, -4 }, { -14478, 10, -4 }, { 12335, 10, -4 }, { 15957, 10, -4 }, { -558, 10, -4 }, { 3601, 10, -4 }, { 17251, 10, -4 }, { 27652, 10, -4 }, { 28686, 10, -4 }, { -22968, 10, -4 }, { -22126, 10, -4 }, { -10688, 10, -4 }, { 8133, 10, -4 }, { 13461, 10, -4 }, { 759, 10, -4 }, { -15623, 10, -4 }, { -21421, 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 "0092484F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 801975, 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 { 40692, 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 { "10319926 262 18338218398505060682", "10369192 42 18127401483850088340", "11045977 3 18272368642295151732", "11370993 144 17989214728371542739", "11405975 8 18341609274852897306", "11545043 162 18342181033536342074", "12236239 1 16443061682437238254", "12507560 40 18202562877914192508", "12553582 1 17749106707718709495", "12616971 3 16008746888441546450", "13140716 1 18117847826967533763", "13544592 145 18341899537317235046", "13583140 156 17632289137806716456", "13675066 3 18272931635071541636", "14178342 30 18260822700514073595", "14341114 176 18343025505489789409", "14573314 32 18271808986544703860", "15042514 8 18262530316104968187", "15537594 2 17385730161989995379", "15880784 105 17418092152434826391", "17349148 13 15864341425085529936", "17804303 29 18335989739695486823", "17844677 252 18410862066152184832", "1813 80 17240764007843793996", "20281475 54 17967247581397055358", "20645477 70 17275386474078302606", "21033648 29 17846204545149860889", "21065198 57 18342737407958084738", "21065199 12 18272930548444757306", "21065201 7 18335419054263567234", "22122407 14 16486982833812531859", "23366157 5 17097499953337201508", "23557571 272 18410293622988138008", "23559900 14 18411703145597887246", "2838139 119 16199314175428483049", "312423 11 17750254641097866229", "4214541 1 18409168787995859989", "5104073 3 18342172233253757490", "5924683 9 18058160803778249015", "602551 16 18260829306527202634", "90127 26 17988923349295348640", "9709674 26 18342174496511806119" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4014, 10, -1 }, { 1189, 10, -2 }, { 273, 10, -2 }, { 139, 10, -2 }, { 602, 10, -2 }, { 44, 10, -2 }, { -2, 10, -1 }, { 99, 10, -2 }, { -22, 10, -1 }, { -325, 10, -2 }, { -44, 10, -2 }, { 184, 10, -2 }, { -25, 10, -2 }, { 263, 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 { 846235, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2254, 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 { 2, 22, 28, 19, 55, 45, 14, 60, 42, 47, 18, 5, 67, 21, 52, 20, 63, 41, 65, 54, 34, 64, 80, 46, 1, 70, 79, 15, 25, 12, 39, 75, 16, 36, 69, 43, 7, 40, 29, 3, 71, 77, 44, 17, 23, 9, 58, 62, 24, 49, 66, 11, 26, 76, 31, 6, 8, 35, 68, 33, 48, 73, 78, 72, 30, 32, 74, 61, 27, 37, 38, 4, 13, 50, 51, 59, 56, 57, 10, 53 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.36", "10 0.08", "11 -0.15", "12 -0.15", "13 0.14", "14 0.55", "15 0.17", "16 0.17", "17 0.8", "18 -0.15", "19 0.14", "2 -0.55", "20 0.14", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "29 0.15", "3 -0.63", "39 0.4", "4 -0.62", "40 0.4", "5 -0.62", "6 -0.85", "7 0.1", "8 -0.14", "9 -0.15" } }, { 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 { 4, 10, 0 } }, { 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 { "8", "1 1 acceptor", "1 2 donor", "1 4 acceptor", "1 6 donor", "4 2 3 6 14 cation", "4 3 4 5 17 cation", "6 4 5 15 16 17 18 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }