PC-Compounds ::= { { id { id cid 2179 }, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, element { s, o, o, o, n, n, n, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 3, 4, 7, 27, 16, 28, 8, 13, 29, 11, 12, 17, 41, 9, 10, 11, 14, 12, 15, 19, 20, 16, 18, 23, 30, 24, 31, 21, 21, 22, 22, 32, 25, 33, 26, 34, 35, 36, 25, 37, 26, 38, 39, 40, 42, 43, 44, 45, 46, 47 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -57574, 10, -4 }, { -16149, 10, -4 }, { -70615, 10, -4 }, { -55665, 10, -4 }, { 5819, 10, -4 }, { 42694, 10, -4 }, { -45952, 10, -4 }, { 18325, 10, -4 }, { 26388, 10, -4 }, { 22458, 10, -4 }, { 38665, 10, -4 }, { 34889, 10, -4 }, { -7107, 10, -4 }, { 22483, 10, -4 }, { 14556, 10, -4 }, { -17962, 10, -4 }, { -32837, 10, -4 }, { -9267, 10, -4 }, { 46738, 10, -4 }, { 39059, 10, -4 }, { -30776, 10, -4 }, { -22081, 10, -4 }, { 30736, 10, -4 }, { 18954, 10, -4 }, { 42889, 10, -4 }, { 31232, 10, -4 }, { -52559, 10, -4 }, { -17344, 10, -4 }, { 6601, 10, -4 }, { 13069, 10, -4 }, { 4925, 10, -4 }, { -1092, 10, -4 }, { 56309, 10, -4 }, { 48643, 10, -4 }, { -39082, 10, -4 }, { -23574, 10, -4 }, { 27704, 10, -4 }, { 12839, 10, -4 }, { 49406, 10, -4 }, { 3476, 10, -3 }, { -46088, 10, -4 }, { -52764, 10, -4 }, { -59672, 10, -4 }, { -4257, 10, -3 }, { -27492, 10, -4 }, { -10078, 10, -4 }, { -1534, 10, -3 } }, y { { 2383, 10, -4 }, { -6971, 10, -4 }, { -2725, 10, -4 }, { 8946, 10, -4 }, { -2542, 10, -4 }, { 4379, 10, -4 }, { -10119, 10, -4 }, { -195, 10, -4 }, { -11024, 10, -4 }, { 12923, 10, -4 }, { -8238, 10, -4 }, { 14773, 10, -4 }, { -4434, 10, -4 }, { -2431, 10, -3 }, { 23992, 10, -4 }, { -6625, 10, -4 }, { -8194, 10, -4 }, { -4145, 10, -4 }, { -18976, 10, -4 }, { 2781, 10, -3 }, { -8497, 10, -4 }, { -6018, 10, -4 }, { -34868, 10, -4 }, { 36925, 10, -4 }, { -32191, 10, -4 }, { 38834, 10, -4 }, { 13717, 10, -4 }, { 5388, 10, -4 }, { -3249, 10, -4 }, { -26756, 10, -4 }, { 2286, 10, -3 }, { -2467, 10, -4 }, { -17139, 10, -4 }, { 29569, 10, -4 }, { -10323, 10, -4 }, { -575, 10, -3 }, { -45119, 10, -4 }, { 45457, 10, -4 }, { -40356, 10, -4 }, { 48885, 10, -4 }, { -14549, 10, -4 }, { 8565, 10, -4 }, { 22007, 10, -4 }, { 17494, 10, -4 }, { 9372, 10, -4 }, { 12691, 10, -4 }, { 3528, 10, -4 } }, z { { -7903, 10, -4 }, { 27578, 10, -4 }, { -11697, 10, -4 }, { 4878, 10, -4 }, { 10559, 10, -4 }, { -8128, 10, -4 }, { -102, 10, -2 }, { 4222, 10, -4 }, { 573, 10, -4 }, { 1688, 10, -4 }, { -5666, 10, -4 }, { -4595, 10, -4 }, { 5499, 10, -4 }, { 2997, 10, -4 }, { 5246, 10, -4 }, { 14072, 10, -4 }, { -4901, 10, -4 }, { -8334, 10, -4 }, { -9322, 10, -4 }, { -7144, 10, -4 }, { 8891, 10, -4 }, { -13513, 10, -4 }, { -757, 10, -4 }, { 2586, 10, -4 }, { -6929, 10, -4 }, { -3622, 10, -4 }, { -20664, 10, -4 }, { 34587, 10, -4 }, { 20662, 10, -4 }, { 7847, 10, -4 }, { 10153, 10, -4 }, { -15299, 10, -4 }, { -14172, 10, -4 }, { -11999, 10, -4 }, { 15668, 10, -4 }, { -24276, 10, -4 }, { 1135, 10, -4 }, { 5353, 10, -4 }, { -9896, 10, -4 }, { -574, 10, -3 }, { -19486, 10, -4 }, { -30285, 10, -4 }, { -2077, 10, -3 }, { -18423, 10, -4 }, { 33597, 10, -4 }, { 30889, 10, -4 }, { 45173, 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 "0000088300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1193711, 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 { 55901, 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 { "10411042 1 18194962934065168670", "10693767 8 18131361795804717734", "11578080 2 17677634100974092664", "11720765 8 18266443331368218116", "12166972 35 17917988348176348723", "12236239 1 17703791388125823627", "12553582 1 18194706799432245722", "12633046 712 17972631863900263603", "12730499 353 18262804093523928875", "12788726 201 17541382337267528226", "13009979 54 17632031749307730722", "13583140 156 18338525252106263455", "13726171 33 15069496819444021182", "13782708 43 17676781928234852155", "13911987 19 18189639219270364918", "15183329 4 18341611465433924295", "15324884 4 17606140582609043202", "15842332 3 17774184347455352938", "16752209 62 16486983881721448803", "16988056 13 18333726918822498492", "17349148 13 16988843856817656063", "17818456 19 17415858906589495576", "17844677 252 18411140230104398615", "1813 80 17986689082081784030", "19311894 1 17762611794289711949", "20511986 3 17489298737415714532", "21033648 29 17604153747453442025", "21304303 282 16835973511301076324", "2132832 1 17917712348971860568", "21792961 116 17896895261897764974", "221357 26 18335697196319204765", "22289505 5 18335697222110107492", "23522609 53 17702403895800931417", "23557571 272 17096100215026533531", "23559900 14 18342167873741132387", "238 59 18337391668539624138", "244849 19 17968390025676262747", "25147074 1 17774457005022311025", "3004659 81 17917990555594873439", "4015057 19 18409174285749061219", "46194498 28 18408035212945367799", "495365 180 18338507668299014128", "59682541 52 18339912763003118751", "70251023 43 18338516326858234618", "9658208 31 17022906757279817683" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54753, 10, -2 }, { 1252, 10, -2 }, { 386, 10, -2 }, { 19, 10, -1 }, { 1865, 10, -2 }, { 196, 10, -2 }, { -173, 10, -2 }, { -99, 10, -2 }, { 676, 10, -2 }, { -779, 10, -2 }, { 6, 10, -1 }, { 256, 10, -2 }, { 12, 10, -2 }, { 52, 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 { 1197596, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2983, 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 { 2, 38, 48, 26, 42, 43, 46, 18, 40, 47, 36, 32, 27, 29, 24, 41, 35, 13, 28, 11, 39, 16, 34, 22, 33, 37, 45, 30, 31, 15, 17, 23, 12, 21, 7, 14, 6, 9, 44, 8, 5, 25, 19, 20, 1, 3, 10, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 1.33", "11 0.31", "12 0.31", "13 0.1", "14 -0.15", "15 -0.15", "16 0.08", "17 0.2", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.11", "28 0.28", "29 0.4", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.42", "5 -0.6", "6 -0.62", "7 -0.76", "8 0.1" } }, { 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 { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 10 12 15 20 24 26 rings", "6 13 16 17 18 21 22 rings", "6 6 8 9 10 11 12 rings", "6 9 11 14 19 23 25 rings" } } }, count { heavy-atom 28, 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 } } }