PC-Compound ::= { id { id cid 51297 }, 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 { br, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17 }, aid2 { 16, 7, 4, 5, 18, 7, 21, 8, 9, 7, 10, 11, 12, 19, 13, 20, 14, 22, 15, 23, 16, 24, 16, 25, 17, 26, 17, 27, 28 }, order { single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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 { { 58552, 10, -4 }, { -10847, 10, -4 }, { 8034, 10, -4 }, { -3902, 10, -4 }, { 19648, 10, -4 }, { -25666, 10, -4 }, { -13072, 10, -4 }, { 32259, 10, -4 }, { 18773, 10, -4 }, { -37128, 10, -4 }, { -26288, 10, -4 }, { 4383, 10, -3 }, { 30344, 10, -4 }, { -4921, 10, -3 }, { -38371, 10, -4 }, { 42873, 10, -4 }, { -49832, 10, -4 }, { 8641, 10, -4 }, { 33154, 10, -4 }, { 9221, 10, -4 }, { -5517, 10, -4 }, { -36865, 10, -4 }, { -17542, 10, -4 }, { 53515, 10, -4 }, { 29428, 10, -4 }, { -58136, 10, -4 }, { -38848, 10, -4 }, { -59236, 10, -4 } }, y { { -16772, 10, -4 }, { 16083, 10, -4 }, { 14218, 10, -4 }, { 7608, 10, -4 }, { 7092, 10, -4 }, { 1872, 10, -4 }, { 9012, 10, -4 }, { 12772, 10, -4 }, { -5791, 10, -4 }, { 6674, 10, -4 }, { -9778, 10, -4 }, { 5673, 10, -4 }, { -1289, 10, -3 }, { -171, 10, -4 }, { -16623, 10, -4 }, { -7158, 10, -4 }, { -1182, 10, -3 }, { 23254, 10, -4 }, { 22765, 10, -4 }, { -10608, 10, -4 }, { 2497, 10, -4 }, { 15757, 10, -4 }, { -13992, 10, -4 }, { 10284, 10, -4 }, { -22874, 10, -4 }, { 3571, 10, -4 }, { -25729, 10, -4 }, { -17158, 10, -4 } }, z { { 6725, 10, -4 }, { 12443, 10, -4 }, { -7284, 10, -4 }, { -7974, 10, -4 }, { -4062, 10, -4 }, { 1084, 10, -4 }, { 2448, 10, -4 }, { -6216, 10, -4 }, { 1348, 10, -4 }, { 7419, 10, -4 }, { -6563, 10, -4 }, { -3008, 10, -4 }, { 4558, 10, -4 }, { 611, 10, -3 }, { -7873, 10, -4 }, { 238, 10, -3 }, { -1535, 10, -4 }, { -11796, 10, -4 }, { -10407, 10, -4 }, { 3255, 10, -4 }, { -16581, 10, -4 }, { 13385, 10, -4 }, { -11433, 10, -4 }, { -4768, 10, -4 }, { 876, 10, -3 }, { 11038, 10, -4 }, { -13775, 10, -4 }, { -2544, 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 "0000C86100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 548398, 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 { 32016, 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 { "100836 57 11167935883801194938", "10465860 250 17775287179446399609", "10912923 1 18343310291902115865", "11046707 91 18343300379428462629", "12107183 9 17764314946279418553", "12236239 1 18410857667746633185", "12507557 5 12607395616059221707", "12596602 18 17775281673250944714", "12616971 3 18335144188972246268", "12916748 109 7997969098131762253", "13167823 11 18410576197196810639", "13583140 156 17131254754488623312", "13862211 1 18041274362834053738", "1420 369 18409448059918260678", "14251764 18 18341901810019085641", "14386348 63 16515689948178353713", "15188451 53 17059761326133329447", "15196674 1 18409166631795735262", "15375462 189 18412828014280074929", "17834072 33 18410858776222904460", "17862501 102 18412262818259133434", "17870717 6 15285361699926863827", "1813 80 18114474382973729006", "18186145 218 15357978988380722365", "18222031 100 18114177515493598624", "19050596 39 18272370867051112392", "19784866 240 18187368709576376262", "200 152 18335420166433139520", "20028762 73 18413101762959799622", "20281475 54 18410290345601043701", "20645477 70 17458067075479612264", "20871999 31 14779544548027438414", "21065198 48 18341617014115231464", "21250096 35 18341612637617175969", "21267235 1 18335991903990115530", "22646028 1 18410012143310161228", "22646028 28 18411136952406262407", "23366157 5 17840017778337092681", "23402539 116 18410007715209428542", "23557571 272 16773253794123219008", "23559900 14 18341042020931230513", "26918003 58 18343299249715004689", "2871803 45 17603300440947562738", "3004659 81 18259981569976760314", "3286 77 18341889689194524192", "351380 3 18334293154325264450", "4214541 1 18409448051249263365", "4921388 177 16371294453963813515", "5104073 3 17845097432020639483", "559249 180 18410007702968234783", "573450 72 18272936020586598185", "602551 16 16773508983926147006", "67856867 119 18340766056840769560", "76465 3 18409443700088358581" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33996, 10, -2 }, { 1289, 10, -2 }, { 174, 10, -2 }, { 95, 10, -2 }, { 281, 10, -2 }, { 19, 10, -2 }, { -6, 10, -2 }, { 63, 10, -1 }, { -155, 10, -2 }, { 63, 10, -2 }, { 5, 10, -2 }, { -27, 10, -2 }, { -8, 10, -2 }, { -151, 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 { 711992, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1967, 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, 14, 9, 3, 12, 17, 8, 11, 16, 4, 15, 6, 13, 7, 5, 10, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "28", "1 -0.11", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.11", "17 -0.15", "18 0.4", "19 0.15", "2 -0.57", "20 0.15", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.52", "4 -0.41", "5 0.1", "6 0.09", "7 0.54", "8 -0.15", "9 -0.15" } }, { 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 { 4, 10, 0 } }, { 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 { "6", "1 1 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 donor", "6 5 8 9 12 13 16 rings", "6 6 10 11 14 15 17 rings" } } }, count { heavy-atom 17, 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 2 } }