PC-Compounds ::= { { id { id cid 5056 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16 }, aid2 { 10, 27, 11, 28, 17, 29, 6, 8, 9, 7, 12, 13, 7, 18, 19, 11, 20, 10, 21, 14, 14, 15, 22, 16, 23, 24, 17, 25, 17, 26 }, order { single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single } }, stereo { planar { left 6, ltop 4, lbottom 18, right 7, rtop 5, rbottom 19, parity any, type planar } }, 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 }, conformers { { x { { -48224, 10, -4 }, { -40753, 10, -4 }, { 61976, 10, -4 }, { -16921, 10, -4 }, { 20933, 10, -4 }, { -2776, 10, -4 }, { 6552, 10, -4 }, { -22117, 10, -4 }, { -25899, 10, -4 }, { -39662, 10, -4 }, { -3588, 10, -3 }, { 2612, 10, -3 }, { 29539, 10, -4 }, { -44652, 10, -4 }, { 39914, 10, -4 }, { 43333, 10, -4 }, { 4852, 10, -3 }, { 165, 10, -4 }, { 3632, 10, -4 }, { -15699, 10, -4 }, { -22097, 10, -4 }, { 19846, 10, -4 }, { 25687, 10, -4 }, { -5539, 10, -3 }, { 43838, 10, -4 }, { 49987, 10, -4 }, { -43071, 10, -4 }, { -50464, 10, -4 }, { 63789, 10, -4 } }, y { { -21445, 10, -4 }, { 25056, 10, -4 }, { -3509, 10, -4 }, { -2711, 10, -4 }, { 2498, 10, -4 }, { -5029, 10, -4 }, { 461, 10, -3 }, { 10218, 10, -4 }, { -13318, 10, -4 }, { -11062, 10, -4 }, { 12474, 10, -4 }, { -8691, 10, -4 }, { 11669, 10, -4 }, { 1833, 10, -4 }, { -10708, 10, -4 }, { 9651, 10, -4 }, { -1538, 10, -4 }, { -15337, 10, -4 }, { 1482, 10, -3 }, { 18779, 10, -4 }, { -23416, 10, -4 }, { -15982, 10, -4 }, { 20444, 10, -4 }, { 3521, 10, -4 }, { -19437, 10, -4 }, { 16827, 10, -4 }, { -29624, 10, -4 }, { 24776, 10, -4 }, { -1172, 10, -3 } }, z { { -3968, 10, -4 }, { 3811, 10, -4 }, { 752, 10, -4 }, { 448, 10, -4 }, { -686, 10, -4 }, { 73, 10, -3 }, { -1185, 10, -4 }, { 2276, 10, -4 }, { -1653, 10, -4 }, { -1917, 10, -4 }, { 2012, 10, -4 }, { 583, 10, -3 }, { -672, 10, -3 }, { -84, 10, -4 }, { 6312, 10, -4 }, { -6238, 10, -4 }, { 278, 10, -4 }, { 2476, 10, -4 }, { -348, 10, -3 }, { 4193, 10, -4 }, { -3107, 10, -4 }, { 10871, 10, -4 }, { -11858, 10, -4 }, { -3, 10, -2 }, { 11462, 10, -4 }, { -10959, 10, -4 }, { -5041, 10, -4 }, { 3328, 10, -4 }, { 5639, 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 "000013C000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 497813, 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 { 25373, 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 18113896031716294869", "10595046 47 18336547204748856716", "10616163 171 18410857693622744047", "10912923 1 18187081750174218616", "11315181 36 18408040727672988104", "12107183 9 17759799252045248026", "12236239 1 18409449181189197802", "12670546 56 18335415789967024908", "13167823 11 18409165519488960790", "13288520 33 18341894117168454799", "13583140 156 17418082209284426814", "13675066 3 17918269848838571022", "13760787 5 17095249124723655700", "14251718 22 18342739650105054114", "14508225 48 18268695264937884757", "14528608 73 18261398892505705420", "15042514 8 18197498635491111215", "15196674 1 18409166614594533156", "15788980 27 18335706043978006498", "17834072 33 18335421296283715062", "17844677 252 18343026618123741216", "18186145 218 16805322206166835352", "18681886 176 18341610452132748818", "19489759 90 18273494567887213771", "200 152 18409727391310489411", "20279233 1 16343705430431037540", "20281475 54 18334286548670604050", "20300324 65 18411419544512079513", "20612939 158 17530970224203523532", "20645477 56 18270965648795387073", "20645477 70 18113333094637453242", "21033648 29 16199857384947021746", "21065198 48 18335136479695977490", "21267235 1 18408892857669071019", "21426921 1 18413951685684466217", "21709351 56 18333446543356635732", "22646028 1 18408039628187610694", "2297311 6 18060430126488230821", "2306618 200 18059864952501367041", "23402539 116 18411696582276085085", "23402655 69 18334859407393002604", "23557571 272 18131357405350815725", "23559900 14 18341039826382179897", "29717793 49 18412825789661128302", "300161 21 18334006181674038920", "34797466 226 17560250244616058428", "3545911 37 18342178834333725489", "4214541 1 18410292501738001093", "474 4 17387137674840393132", "4990 188 18272660034662488046", "5104073 3 18407759244269958512", "542803 24 18342177765203353900", "559249 180 18410570643931067714", "573450 72 18410005516323342803", "6327066 14 18045495310569268333", "67856867 119 18336545040207263020", "7495541 125 17775002452889074800", "77779 3 18409731759429197536", "9709674 26 18409738356367816490", "9971528 1 17822009839700627340" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33224, 10, -2 }, { 1284, 10, -2 }, { 174, 10, -2 }, { 72, 10, -2 }, { 592, 10, -2 }, { 27, 10, -2 }, { 0, 10, 0 }, { -95, 10, -2 }, { -25, 10, -2 }, { -221, 10, -2 }, { 2, 10, -2 }, { 19, 10, -2 }, { 1, 10, -2 }, { -117, 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 { 718628, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1827, 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 "2010.05.05" }, value ivec { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.53", "10 0.08", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 0.15", "19 0.15", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.45", "28 0.45", "29 0.45", "3 -0.53", "4 0.03", "5 0.03", "6 -0.18", "7 -0.18", "8 -0.15", "9 -0.15" } }, { 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 { 2, 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 { "5", "1 1 donor", "1 2 donor", "1 3 donor", "6 4 8 9 10 11 14 rings", "6 5 12 13 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 20 } } }