PC-Compounds ::= { { id { id cid 37123 }, 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 }, element { cl, f, f, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 19, 19, 20, 20 }, aid2 { 21, 11, 12, 10, 15, 9, 15, 22, 10, 15, 25, 10, 11, 12, 13, 14, 16, 17, 19, 23, 20, 24, 18, 26, 18, 27, 28, 21, 29, 21, 30 }, order { single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, double, single, 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 }, conformers { { x { { 74516, 10, -4 }, { -20914, 10, -4 }, { -42063, 10, -4 }, { -1875, 10, -3 }, { 8908, 10, -4 }, { 15578, 10, -4 }, { -6788, 10, -4 }, { -31166, 10, -4 }, { 29694, 10, -4 }, { -18667, 10, -4 }, { -31779, 10, -4 }, { -42536, 10, -4 }, { 372, 10, -2 }, { 35723, 10, -4 }, { 6347, 10, -4 }, { -43762, 10, -4 }, { -54518, 10, -4 }, { -55132, 10, -4 }, { 51121, 10, -4 }, { 49644, 10, -4 }, { 57343, 10, -4 }, { 11779, 10, -4 }, { 32454, 10, -4 }, { 30476, 10, -4 }, { -7583, 10, -4 }, { -44236, 10, -4 }, { -63368, 10, -4 }, { -64462, 10, -4 }, { 56994, 10, -4 }, { 54369, 10, -4 } }, y { { -472, 10, -4 }, { -19209, 10, -4 }, { 20876, 10, -4 }, { 20354, 10, -4 }, { 17695, 10, -4 }, { -4225, 10, -4 }, { 938, 10, -4 }, { 1018, 10, -4 }, { -3327, 10, -4 }, { 8245, 10, -4 }, { -12642, 10, -4 }, { 7746, 10, -4 }, { -14644, 10, -4 }, { 8852, 10, -4 }, { 5981, 10, -4 }, { -19572, 10, -4 }, { 816, 10, -4 }, { -12844, 10, -4 }, { -13758, 10, -4 }, { 9738, 10, -4 }, { -1566, 10, -4 }, { -13433, 10, -4 }, { -24187, 10, -4 }, { 18029, 10, -4 }, { -8869, 10, -4 }, { -30207, 10, -4 }, { 6056, 10, -4 }, { -1824, 10, -3 }, { -22649, 10, -4 }, { 193, 10, -2 } }, z { { -123, 10, -3 }, { 776, 10, -3 }, { -6463, 10, -4 }, { 5279, 10, -4 }, { 414, 10, -3 }, { -1038, 10, -4 }, { 55, 10, -3 }, { 69, 10, -3 }, { -1086, 10, -4 }, { 2469, 10, -4 }, { 3447, 10, -4 }, { -3784, 10, -4 }, { -382, 10, -3 }, { 1606, 10, -4 }, { 1472, 10, -4 }, { 1731, 10, -4 }, { -5501, 10, -4 }, { -2742, 10, -4 }, { -3864, 10, -4 }, { 1561, 10, -4 }, { -1174, 10, -4 }, { -3084, 10, -4 }, { -5928, 10, -4 }, { 3806, 10, -4 }, { -198, 10, -3 }, { 388, 10, -3 }, { -8983, 10, -4 }, { -4077, 10, -4 }, { -6011, 10, -4 }, { 3673, 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 "0000910300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 566021, 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 { 30501, 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 { "10 15 18200582697335101568", "10595046 47 18408605855660157668", "10638233 991 14548731855269911226", "10835480 77 18412818101390827176", "10968037 39 18411139147097568959", "11089746 13 15791733018661202996", "11315181 36 18202004338934356521", "11524674 6 16558751243529174695", "11719270 70 18342171143087171558", "12091667 2 17894352172114736104", "12107183 9 17617941331587720570", "12166972 35 18187086178486649612", "12236239 1 17967531260103497474", "12516196 113 18131912667676702840", "13288520 33 18412826897873362509", "13402501 40 18412826893251763358", "13533116 47 16878494654178290872", "13668630 136 17275109444065754238", "13685833 64 18410859901789387075", "1420 363 18202848764122795198", "14251718 22 18408885139939582404", "14251764 18 18060144254382757619", "15183329 4 18260543411659807923", "15196674 1 18411419505309026970", "15352361 1 18412828001236962873", "15788980 27 17967536778656411820", "17834072 33 18411419531432089852", "17844677 252 18411987970185416936", "17857418 61 18409448072861068090", "18681886 176 18410007780256560352", "19489759 90 18186801378940766781", "200 152 17846497032659847977", "20645477 70 18130509643769379734", "21054139 6 18040713693028270650", "21236236 1 18271810090631036225", "21267235 1 18336550512369722291", "21279426 13 18265614290678670335", "21623969 137 17704076192234802830", "2215653 11 18342167874046548261", "23198884 109 16225764121112971195", "23402539 116 18335417967372915381", "23559900 14 18339353158513027801", "239999 70 18343587335379931966", "300161 21 17821723918873394306", "3004659 81 18260828211547724048", "335352 9 18410852162727584421", "34797466 226 17988373658333420316", "3545911 37 18410293610103171132", "4073 2 18113624521100634426", "4214541 1 18409730647069877013", "4325135 7 18408606981020477062", "465052 167 17846502530613619622", "474229 33 18201721760488881758", "5104073 3 18272369745974984736", "5283173 99 18335698295646599077", "542803 24 13839983309181845622", "559249 180 18334853888054221523", "59755656 215 18410859837555002686", "6327066 14 17534047585678590605", "67856867 119 18261397814221403636", "7062679 117 18410294709197996044", "7495541 125 17775562061727289424", "9709674 26 18192149506862568011" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39779, 10, -2 }, { 1714, 10, -2 }, { 189, 10, -2 }, { 7, 10, -1 }, { 1337, 10, -2 }, { 4, 10, -2 }, { -1, 10, -2 }, { -331, 10, -2 }, { -217, 10, -2 }, { -155, 10, -2 }, { 11, 10, -2 }, { -19, 10, -2 }, { -2, 10, -2 }, { 73, 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 { 850921, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2196, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 3, 5, 7, 4, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 0.54", "11 0.19", "12 0.19", "13 -0.15", "14 -0.15", "15 0.69", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.18", "22 0.37", "23 0.15", "24 0.15", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.19", "30 0.15", "4 -0.57", "5 -0.57", "6 -0.55", "7 -0.49", "8 0.09", "9 0.12" } }, { 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 { 5, 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 acceptor", "1 6 donor", "1 7 donor", "6 8 11 12 16 17 18 rings", "6 9 13 14 19 20 21 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 5 } } }