PC-Compounds ::= { { id { id cid 49795676 }, 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 { f, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 13, 5, 27, 6, 7, 22, 6, 10, 6, 8, 21, 9, 10, 11, 12, 13, 14, 23, 15, 24, 16, 25, 18, 19, 26, 17, 28, 17, 29, 30, 20, 31, 20, 32, 33 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 8, below 21, 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 { { 18082, 10, -4 }, { -26614, 10, -4 }, { 3975, 10, -4 }, { -4038, 10, -4 }, { -19688, 10, -4 }, { -6806, 10, -4 }, { 14273, 10, -4 }, { -29308, 10, -4 }, { 27358, 10, -4 }, { 9086, 10, -4 }, { -28051, 10, -4 }, { -39328, 10, -4 }, { 28788, 10, -4 }, { 38596, 10, -4 }, { -36817, 10, -4 }, { -48092, 10, -4 }, { -46836, 10, -4 }, { 41457, 10, -4 }, { 51267, 10, -4 }, { 52698, 10, -4 }, { -17752, 10, -4 }, { 423, 10, -3 }, { 14042, 10, -4 }, { -20287, 10, -4 }, { -40441, 10, -4 }, { 37766, 10, -4 }, { -34739, 10, -4 }, { -35837, 10, -4 }, { -55875, 10, -4 }, { -53656, 10, -4 }, { 42569, 10, -4 }, { 60021, 10, -4 }, { 62563, 10, -4 } }, y { { 19013, 10, -4 }, { -22768, 10, -4 }, { -3996, 10, -4 }, { -20445, 10, -4 }, { -10223, 10, -4 }, { -1183, 10, -3 }, { -7862, 10, -4 }, { -343, 10, -4 }, { -1793, 10, -4 }, { -18025, 10, -4 }, { 13334, 10, -4 }, { -5021, 10, -4 }, { 11603, 10, -4 }, { -9362, 10, -4 }, { 22333, 10, -4 }, { 3977, 10, -4 }, { 17654, 10, -4 }, { 1743, 10, -3 }, { -3536, 10, -4 }, { 9861, 10, -4 }, { -6588, 10, -4 }, { 3302, 10, -4 }, { -23755, 10, -4 }, { 17103, 10, -4 }, { -15605, 10, -4 }, { -19837, 10, -4 }, { -20908, 10, -4 }, { 32982, 10, -4 }, { 34, 10, -3 }, { 2466, 10, -3 }, { 27859, 10, -4 }, { -943, 10, -3 }, { 14397, 10, -4 } }, z { { 5464, 10, -4 }, { 12307, 10, -4 }, { 6402, 10, -4 }, { -6182, 10, -4 }, { 10348, 10, -4 }, { 3353, 10, -4 }, { -1705, 10, -4 }, { 3689, 10, -4 }, { -1364, 10, -4 }, { -9379, 10, -4 }, { 6125, 10, -4 }, { -4811, 10, -4 }, { 225, 10, -3 }, { -4674, 10, -4 }, { 61, 10, -4 }, { -10875, 10, -4 }, { -8439, 10, -4 }, { 2555, 10, -4 }, { -4369, 10, -4 }, { -755, 10, -4 }, { 20531, 10, -4 }, { 13406, 10, -4 }, { -17089, 10, -4 }, { 12728, 10, -4 }, { -6995, 10, -4 }, { -7469, 10, -4 }, { 17325, 10, -4 }, { 1955, 10, -4 }, { -17522, 10, -4 }, { -13168, 10, -4 }, { 537, 10, -3 }, { -6932, 10, -4 }, { -515, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D25C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 441427, 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 { 35522, 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 { "10498660 4 18409163277727243317", "10646746 165 18335424573301589814", "11089746 13 18408595960055423262", "11128504 68 14979953705190867024", "11552529 35 13190924050449295201", "12011746 2 18335699429465003709", "12077114 3 18409732897500728434", "12403259 415 18201719599740251056", "12596602 18 14635164412020024445", "12670546 177 17489303113791801519", "13103583 49 12252189507198578229", "13402501 40 18410008819232964205", "13464514 151 18266463109455005675", "13583140 156 18335708277298366274", "13740256 8 9295281755374476414", "14123255 352 18335139778056859053", "14251764 38 18410578408989618869", "14251764 75 17764873490272867697", "14252887 29 13045940179736375674", "15003188 100 18410845594984429029", "15196674 1 18412545401031789024", "15209294 21 17312818286066846026", "15375462 189 10881406447510193930", "17349148 13 15985111799323326974", "17780758 139 11602814700990764605", "1813 80 12823288018396982147", "19141452 34 8718823202643122897", "193927 3 12031781504799215349", "200 152 17275386495262851923", "20281475 54 9150878491057552171", "20300324 65 18131348605558873189", "20645477 56 18261119547769534787", "20645477 70 17846226518730256254", "21033648 29 18341607161386317448", "21150785 3 11815617532692160040", "21503847 285 16877667894095459548", "221357 26 18201996625474097729", "22950370 63 8862937303511874342", "231179 274 18333450915475067474", "23402539 116 18202559562426189564", "23402655 69 18130786724588117517", "23557571 272 18261683670175382691", "23559900 14 18340208493003008818", "2838139 119 18409159991750142972", "341906 21 18186523223931604020", "351380 180 18412542106728400652", "3545911 37 18334862722749162963", "4028521 119 18409163295017557477", "474 4 18335421236275726117", "5104073 3 18187086117855499803", "5924683 9 12685390577578006521", "6328613 192 18260276269975706772", "633830 44 17968094270181380998", "83771 10 9151169852890754975", "9981440 41 18334573538596644827" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38849, 10, -2 }, { 1157, 10, -2 }, { 231, 10, -2 }, { 98, 10, -2 }, { 311, 10, -2 }, { 17, 10, -2 }, { 1, 10, -2 }, { 546, 10, -2 }, { -232, 10, -2 }, { -85, 10, -2 }, { 13, 10, -2 }, { -69, 10, -2 }, { -21, 10, -2 }, { 104, 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 { 856152, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2098, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 39, 61, 82, 79, 8, 11, 83, 80, 68, 35, 78, 22, 49, 74, 14, 38, 55, 84, 27, 81, 66, 77, 69, 4, 45, 42, 10, 58, 85, 19, 56, 5, 48, 86, 52, 15, 13, 9, 60, 51, 37, 53, 75, 50, 12, 64, 24, 67, 76, 72, 47, 41, 62, 23, 70, 18, 20, 65, 57, 43, 71, 21, 16, 32, 7, 28, 44, 31, 33, 40, 73, 6, 54, 25, 34, 26, 29, 30, 63, 2, 36, 17, 3, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.19", "10 0.08", "11 -0.15", "12 -0.15", "13 0.19", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "22 0.27", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.4", "28 0.15", "29 0.15", "3 0.03", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "5 0.6", "6 0.01", "7 -0.2", "8 -0.14", "9 0.05" } }, { 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 { 3, 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 { "7", "1 2 acceptor", "1 2 donor", "1 3 donor", "3 3 4 6 cation", "5 3 4 6 7 10 rings", "6 8 11 12 15 16 17 rings", "6 9 13 14 18 19 20 rings" } } }, count { heavy-atom 20, 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 } } }