PC-Compounds ::= { { id { id cid 44887544 }, 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 }, element { o, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 16, 17 }, aid2 { 15, 32, 5, 6, 9, 7, 8, 26, 12, 13, 7, 18, 19, 8, 20, 21, 22, 23, 24, 25, 10, 12, 11, 27, 13, 14, 28, 15, 16, 29, 17, 17, 30, 31 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { -39293, 10, -4 }, { 21444, 10, -4 }, { 49907, 10, -4 }, { -11943, 10, -4 }, { 27817, 10, -4 }, { 29644, 10, -4 }, { 41711, 10, -4 }, { 43483, 10, -4 }, { 7508, 10, -4 }, { -729, 10, -4 }, { -1466, 10, -3 }, { 1449, 10, -4 }, { -19913, 10, -4 }, { -23275, 10, -4 }, { -33753, 10, -4 }, { -37077, 10, -4 }, { -42319, 10, -4 }, { 21908, 10, -4 }, { 28551, 10, -4 }, { 24946, 10, -4 }, { 30664, 10, -4 }, { 40873, 10, -4 }, { 46689, 10, -4 }, { 49766, 10, -4 }, { 42705, 10, -4 }, { 59052, 10, -4 }, { 3605, 10, -4 }, { 7127, 10, -4 }, { -19277, 10, -4 }, { -437, 10, -2 }, { -53105, 10, -4 }, { -48986, 10, -4 } }, y { { 18799, 10, -4 }, { 37, 10, -3 }, { -1045, 10, -4 }, { 15717, 10, -4 }, { -8375, 10, -4 }, { 11527, 10, -4 }, { -12621, 10, -4 }, { 6577, 10, -4 }, { 1613, 10, -4 }, { -9422, 10, -4 }, { -7935, 10, -4 }, { 13855, 10, -4 }, { 499, 10, -3 }, { -1891, 10, -3 }, { 646, 10, -3 }, { -17152, 10, -4 }, { -4449, 10, -4 }, { -17428, 10, -4 }, { -3024, 10, -4 }, { 16304, 10, -4 }, { 19089, 10, -4 }, { -19382, 10, -4 }, { -18209, 10, -4 }, { 15183, 10, -4 }, { 397, 10, -4 }, { -4245, 10, -4 }, { -19257, 10, -4 }, { 22976, 10, -4 }, { -28898, 10, -4 }, { -25656, 10, -4 }, { -3144, 10, -4 }, { 17995, 10, -4 } }, z { { -2981, 10, -4 }, { 344, 10, -4 }, { -1307, 10, -4 }, { -231, 10, -3 }, { -9593, 10, -4 }, { 5186, 10, -4 }, { -4854, 10, -4 }, { 9386, 10, -4 }, { 53, 10, -4 }, { 1746, 10, -4 }, { 1416, 10, -4 }, { -1925, 10, -4 }, { -666, 10, -4 }, { 3095, 10, -4 }, { -991, 10, -4 }, { 2724, 10, -4 }, { 678, 10, -4 }, { -11401, 10, -4 }, { -19149, 10, -4 }, { 13873, 10, -4 }, { -2703, 10, -4 }, { 3747, 10, -4 }, { -12853, 10, -4 }, { 11926, 10, -4 }, { 1842, 10, -3 }, { 187, 10, -3 }, { 3462, 10, -4 }, { -3459, 10, -4 }, { 4702, 10, -4 }, { 4025, 10, -4 }, { 399, 10, -4 }, { -2918, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02ACEDF800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 5449, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40629, 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 { "10608611 8 18413386553080764480", "11132069 177 18408040706261390213", "11543360 7 14418136282895107395", "11615757 297 16630527358089286258", "12032990 46 18410298042272089259", "12119455 92 17489866033590735340", "12236239 1 17095241415315296874", "12507560 40 18272087223189861240", "13214271 11 18341889705894020741", "13288520 33 18410296916853572694", "13296908 3 18412265059899856406", "13544592 145 18270690744575210150", "13675066 3 18342737446459783728", "14386348 63 18343304764695729366", "14866123 147 17120870782203498034", "15042514 8 18191592054794976379", "15196674 1 18410856559924704150", "15219456 202 18273214205391474238", "15375358 24 18343300357763910638", "15536298 74 18342176682771271090", "16945 1 18334296504884675115", "17804303 29 18410295843391297497", "17834074 16 18342177765134931502", "1813 80 17385444336443418676", "18175812 5 18343865523978342644", "18186145 218 15936694856085625620", "19026448 4 18273495675941296816", "19141452 34 18201442531949027719", "1986462 14 18334577940626515943", "200 152 17346876741037096726", "20279233 1 18343869922014498958", "20510252 161 18343021077789925041", "20645477 56 18336548231536424621", "20645477 70 17632580405562375486", "21065198 57 18413670210232924024", "21065201 7 18333729104933828114", "21079973 296 18410293639962317858", "21267235 1 18335711567364367715", "22485316 2 18410011026914245238", "22854114 59 17846497062882835682", "2297311 6 18339935869636981476", "23175994 123 17561089115551830345", "23366157 5 17606401213904205740", "23402539 116 18410567383828948006", "23557571 272 18412554214441486372", "23559900 14 18340206293979480478", "26918003 58 18201998811696308474", "2748010 2 18336824320571262229", "293599 30 18263926528078284189", "4214541 1 18410856551065841680", "43471831 8 18114457872993556899", "474 4 16299808644727359148", "5104073 3 18412825772454892250", "573450 72 18041267812180317090", "69090 78 18201997746085859934", "7364860 26 18122630714874423148", "77779 3 18411420622343148960", "9709674 26 18412268358588123350" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32904, 10, -2 }, { 951, 10, -2 }, { 18, 10, -1 }, { 76, 10, -2 }, { 489, 10, -2 }, { 2, 10, -2 }, { 1, 10, -2 }, { -87, 10, -2 }, { 35, 10, -2 }, { -118, 10, -2 }, { -4, 10, -2 }, { 43, 10, -2 }, { -3, 10, -2 }, { 94, 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 { 716509, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1782, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, 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 { "23", "1 -0.53", "10 -0.15", "12 0.16", "13 0.31", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "2 -0.84", "26 0.36", "27 0.15", "28 0.15", "29 0.15", "3 -0.9", "30 0.15", "31 0.15", "32 0.45", "4 -0.62", "5 0.37", "6 0.37", "7 0.27", "8 0.27", "9 0.1" } }, { 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 { 22, 10, -1 } }, { 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 donor", "1 2 cation", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 11 13 14 15 16 17 rings", "6 2 3 5 6 7 8 rings", "6 4 9 10 11 12 13 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 } } }