PC-Compounds ::= { { id { id cid 63187926 }, 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 }, element { cl, s, f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 17, 18 }, aid2 { 17, 7, 9, 15, 7, 8, 14, 25, 26, 7, 10, 11, 9, 12, 13, 15, 19, 16, 20, 17, 21, 18, 22, 15, 16, 23, 18, 24 }, order { single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { 58422, 10, -4 }, { 7051, 10, -4 }, { -41925, 10, -4 }, { 7234, 10, -4 }, { -57031, 10, -4 }, { -15058, 10, -4 }, { -63, 10, -3 }, { 20482, 10, -4 }, { 22411, 10, -4 }, { -21702, 10, -4 }, { -22352, 10, -4 }, { 31816, 10, -4 }, { 35242, 10, -4 }, { -42936, 10, -4 }, { -35641, 10, -4 }, { -36291, 10, -4 }, { 4462, 10, -3 }, { 46287, 10, -4 }, { -16241, 10, -4 }, { -17808, 10, -4 }, { 30469, 10, -4 }, { 36619, 10, -4 }, { -41871, 10, -4 }, { 56253, 10, -4 }, { -62319, 10, -4 }, { -61846, 10, -4 } }, y { { 1651, 10, -3 }, { -1796, 10, -3 }, { 21738, 10, -4 }, { 7496, 10, -4 }, { -1153, 10, -4 }, { -2447, 10, -4 }, { -2896, 10, -4 }, { 3473, 10, -4 }, { -1019, 10, -3 }, { 9635, 10, -4 }, { -14089, 10, -4 }, { 1181, 10, -3 }, { -15784, 10, -4 }, { -1568, 10, -4 }, { 10074, 10, -4 }, { -13649, 10, -4 }, { 6309, 10, -4 }, { -7311, 10, -4 }, { 18837, 10, -4 }, { -23747, 10, -4 }, { 22452, 10, -4 }, { -26409, 10, -4 }, { -22776, 10, -4 }, { -11587, 10, -4 }, { -9591, 10, -4 }, { 7611, 10, -4 } }, z { { -2221, 10, -4 }, { 2574, 10, -4 }, { 3577, 10, -4 }, { -157, 10, -3 }, { -118, 10, -3 }, { -29, 10, -3 }, { -4, 10, -4 }, { -702, 10, -4 }, { 1556, 10, -4 }, { 1823, 10, -4 }, { -2699, 10, -4 }, { -188, 10, -3 }, { 2675, 10, -4 }, { -883, 10, -4 }, { 1525, 10, -4 }, { -2994, 10, -4 }, { -778, 10, -4 }, { 1469, 10, -4 }, { 3749, 10, -4 }, { -4687, 10, -4 }, { -3637, 10, -4 }, { 443, 10, -3 }, { -4936, 10, -4 }, { 2326, 10, -4 }, { -294, 10, -3 }, { 335, 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 "03C42BD600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 523796, 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 { 30518, 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 { "10014705 185 18261388923670404821", "10595046 47 18411416236849444774", "10616163 171 18341332287795985103", "11471102 20 18408039611472004142", "12107183 9 17762055441252186786", "12236239 1 18411417310923519671", "12390115 104 17987534632245757689", "12916748 109 18411143540769932954", "13073987 5 18409167692662960291", "13167823 11 18411134731834538126", "13760787 19 18342737446623619430", "14341114 176 18335426772230055763", "14528608 73 18411702119069074404", "15196674 1 18410573959386928618", "15536298 74 18412545397079609166", "17834072 33 18413105073951322990", "1813 80 16877948209019329446", "18186145 218 18114177510803323862", "200 152 18272366486453625727", "20645477 70 18340487768740303134", "21065198 48 18410291389188354314", "21267235 1 18410863148447065515", "21652331 79 18408322181069425805", "23402539 116 18343014536180011358", "23402655 69 18413670223265583998", "23558518 356 17173496063030164954", "23559900 14 18270674393429083328", "245318 6 16882461919412172268", "2916195 48 18130217285551288872", "29717793 49 18131067091315534166", "300161 21 18336258011594563396", "3004659 81 18409732825356813382", "335352 9 18408324398469906558", "34797466 226 17489033755192477044", "3545911 37 18410012156253098404", "4073 2 18041002877175807242", "4214541 1 18411699859557664737", "4340502 62 16515399686157602258", "474 4 17967536817495863820", "4990 188 18131641071346319206", "5104073 3 18408323259100748306", "542803 24 17346601871883604755", "633830 44 18409165485424855686", "7495541 125 17203038694521925299", "77779 3 18411138026142805070", "90127 26 18336277746958856130", "9709674 26 18411987957137199263", "9971528 1 17894632539675459628" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35892, 10, -2 }, { 1225, 10, -2 }, { 188, 10, -2 }, { 65, 10, -2 }, { 42, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { 392, 10, -2 }, { -39, 10, -2 }, { 31, 10, -2 }, { 1, 10, -1 }, { 3, 10, -2 }, { -2, 10, -2 }, { -65, 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 { 777658, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2016, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 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 { "26", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.1", "15 0.19", "16 -0.15", "17 0.18", "18 -0.15", "19 0.15", "2 -0.08", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.4", "26 0.4", "3 -0.19", "4 -0.57", "5 -0.9", "6 0.05", "7 0.33", "8 0.23", "9 0.04" } }, { 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 { 1, 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 { "6", "1 4 acceptor", "1 5 cation", "1 5 donor", "5 2 4 7 8 9 rings", "6 6 10 11 14 15 16 rings", "6 8 9 12 13 17 18 rings" } } }, count { heavy-atom 18, 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 3 } } }