PC-Compounds ::= { { id { id cid 70552820 }, 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 { o, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21 }, aid2 { 11, 12, 19, 6, 7, 23, 8, 19, 32, 13, 14, 22, 8, 11, 12, 10, 11, 15, 12, 16, 24, 25, 26, 27, 28, 29, 17, 30, 18, 31, 18, 33, 34, 20, 21, 35, 36, 37 }, order { double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { -12043, 10, -4 }, { -726, 10, -3 }, { 25223, 10, -4 }, { 13059, 10, -4 }, { 15605, 10, -4 }, { 22031, 10, -4 }, { 2547, 10, -4 }, { 3516, 10, -4 }, { -22844, 10, -4 }, { -2164, 10, -3 }, { -10886, 10, -4 }, { -8375, 10, -4 }, { 35064, 10, -4 }, { 15447, 10, -4 }, { -35526, 10, -4 }, { -33091, 10, -4 }, { -46918, 10, -4 }, { -45703, 10, -4 }, { 25678, 10, -4 }, { 37655, 10, -4 }, { 48463, 10, -4 }, { 24503, 10, -4 }, { 11214, 10, -4 }, { 42159, 10, -4 }, { 39768, 10, -4 }, { 3339, 10, -3 }, { 22213, 10, -4 }, { 6327, 10, -4 }, { 12679, 10, -4 }, { -36748, 10, -4 }, { -32401, 10, -4 }, { 15764, 10, -4 }, { -56742, 10, -4 }, { -54579, 10, -4 }, { 37543, 10, -4 }, { 57163, 10, -4 }, { 48994, 10, -4 } }, y { { -24727, 10, -4 }, { 25568, 10, -4 }, { 9147, 10, -4 }, { -15825, 10, -4 }, { 11123, 10, -4 }, { -20025, 10, -4 }, { -7326, 10, -4 }, { 5345, 10, -4 }, { -4786, 10, -4 }, { 8328, 10, -4 }, { -13178, 10, -4 }, { 14024, 10, -4 }, { -2484, 10, -3 }, { -30996, 10, -4 }, { -10084, 10, -4 }, { 16177, 10, -4 }, { -2243, 10, -4 }, { 10868, 10, -4 }, { 12639, 10, -4 }, { 19234, 10, -4 }, { 21578, 10, -4 }, { -11765, 10, -4 }, { -22926, 10, -4 }, { -27992, 10, -4 }, { -16865, 10, -4 }, { -33324, 10, -4 }, { -3455, 10, -3 }, { -27368, 10, -4 }, { -39582, 10, -4 }, { -20282, 10, -4 }, { 26432, 10, -4 }, { 17461, 10, -4 }, { -637, 10, -3 }, { 16962, 10, -4 }, { 22075, 10, -4 }, { 26366, 10, -4 }, { 18871, 10, -4 } }, z { { -8466, 10, -4 }, { 8891, 10, -4 }, { -15482, 10, -4 }, { -3666, 10, -4 }, { 5642, 10, -4 }, { 6755, 10, -4 }, { -1544, 10, -4 }, { 2819, 10, -4 }, { -2503, 10, -4 }, { 2032, 10, -4 }, { -4484, 10, -4 }, { 4908, 10, -4 }, { 518, 10, -4 }, { 15019, 10, -4 }, { -5212, 10, -4 }, { 3883, 10, -4 }, { -3366, 10, -4 }, { 1177, 10, -4 }, { -3726, 10, -4 }, { 2155, 10, -4 }, { -5349, 10, -4 }, { 1351, 10, -3 }, { -10723, 10, -4 }, { 824, 10, -3 }, { -5337, 10, -4 }, { -6214, 10, -4 }, { 22863, 10, -4 }, { 19884, 10, -4 }, { 8795, 10, -4 }, { -8761, 10, -4 }, { 7415, 10, -4 }, { 13605, 10, -4 }, { -5472, 10, -4 }, { 2613, 10, -4 }, { 12621, 10, -4 }, { -978, 10, -4 }, { -15835, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04348CF400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 72242, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50768, 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 { "10759866 29 18409449184761524037", "10967382 1 18342172289130594513", "1100329 8 18409162186884873066", "12236239 1 17968932123759081920", "12644460 14 18335709299315349481", "12788726 201 17632305523360808697", "13140716 1 18268717121540689483", "14181834 199 18336272219525869846", "14790565 3 18129114324917425425", "14955137 171 17405181459346984370", "15196674 1 18413670193380115405", "15536298 74 18342455915727677870", "16945 1 18198330961223173595", "1813 80 17824810149650593290", "19591789 44 17690844888191339339", "19784866 9 18408317808987793560", "20600515 1 17408239167119385906", "20612939 158 18408601431347795439", "20739085 24 18194710097687534913", "21267235 1 18341619153399360887", "21421861 104 18261668152062598656", "21501502 16 18341611478186898681", "2255824 54 18261393295731087618", "2334 1 18342734118297894683", "23366157 5 18186802435687565346", "23402539 116 18200028585707508972", "23463225 33 18340482249669917155", "23559900 14 17916024547326489062", "25147074 1 18272646819201053273", "2748010 2 18343579617027950933", "335352 9 18053382094273034821", "34934 24 18201154459300670101", "350125 39 18267024951148979148", "3759504 43 17970632007099652784", "394222 165 18335137596387572450", "4340502 62 17676209100135652683", "474 4 18041000682526230612", "5104073 3 18337962195200361265", "59554788 191 17978218375127383581", "59755656 215 18342464742529075932", "6138700 20 18410579453779072766", "7097593 13 17830171307928105219", "7364860 26 18412544276156350954", "90316 7 17181642980061412226", "9981440 41 18121215644010141626" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4046, 10, -1 }, { 829, 10, -2 }, { 327, 10, -2 }, { 98, 10, -2 }, { 156, 10, -2 }, { 138, 10, -2 }, { 2, 10, -2 }, { -329, 10, -2 }, { -1, 10, 0 }, { -327, 10, -2 }, { 67, 10, -2 }, { -33, 10, -2 }, { 2, 10, -1 }, { -133, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 866361, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2225, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2, 5, 3, 10, 7, 9, 8, 6, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "28", "1 -0.57", "10 0.09", "11 0.47", "12 0.47", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.62", "2 -0.57", "20 -0.14", "21 -0.3", "23 0.4", "3 -0.57", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.87", "5 -0.54", "6 0.37", "7 0.11", "8 0.12", "9 0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "3 6 13 14 hydrophobe", "6 7 8 9 10 11 12 rings", "6 9 10 15 16 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 26 } } }