PC-Compounds ::= { { id { id cid 6623 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15 }, aid2 { 16, 32, 17, 33, 4, 5, 6, 7, 8, 10, 9, 11, 18, 19, 20, 21, 22, 23, 12, 24, 13, 25, 14, 26, 15, 27, 16, 28, 17, 29, 16, 30, 17, 31 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { -46727, 10, -4 }, { 47037, 10, -4 }, { 69, 10, -4 }, { -12913, 10, -4 }, { 12481, 10, -4 }, { -1387, 10, -4 }, { 268, 10, -4 }, { -14471, 10, -4 }, { 14704, 10, -4 }, { -21695, 10, -4 }, { 21871, 10, -4 }, { -26042, 10, -4 }, { 26316, 10, -4 }, { -33265, 10, -4 }, { 33485, 10, -4 }, { -35439, 10, -4 }, { 35707, 10, -4 }, { 671, 10, -3 }, { -1297, 10, -4 }, { -10828, 10, -4 }, { 9347, 10, -4 }, { -8219, 10, -4 }, { 417, 10, -4 }, { -722, 10, -3 }, { 7523, 10, -4 }, { -20556, 10, -4 }, { 20643, 10, -4 }, { -2761, 10, -3 }, { 27926, 10, -4 }, { -40551, 10, -4 }, { 40769, 10, -4 }, { -46587, 10, -4 }, { 46927, 10, -4 } }, y { { 17597, 10, -4 }, { 17341, 10, -4 }, { -13899, 10, -4 }, { -516, 10, -3 }, { -5641, 10, -4 }, { -23587, 10, -4 }, { -23626, 10, -4 }, { 3329, 10, -4 }, { 325, 10, -3 }, { -6691, 10, -4 }, { -6812, 10, -4 }, { 11115, 10, -4 }, { 10973, 10, -4 }, { 1096, 10, -4 }, { 911, 10, -4 }, { 9999, 10, -4 }, { 9805, 10, -4 }, { -30984, 10, -4 }, { -18287, 10, -4 }, { -29165, 10, -4 }, { -29802, 10, -4 }, { -30575, 10, -4 }, { -1836, 10, -3 }, { 4336, 10, -4 }, { 4367, 10, -4 }, { -13369, 10, -4 }, { -13571, 10, -4 }, { 18023, 10, -4 }, { 17871, 10, -4 }, { 196, 10, -4 }, { -41, 10, -4 }, { 2317, 10, -3 }, { 22917, 10, -4 } }, z { { 1081, 10, -4 }, { -1083, 10, -4 }, { -4, 10, -4 }, { 295, 10, -4 }, { -287, 10, -4 }, { 12335, 10, -4 }, { -12317, 10, -4 }, { 10796, 10, -4 }, { -108, 10, -2 }, { -9968, 10, -4 }, { 9962, 10, -4 }, { 11063, 10, -4 }, { -11066, 10, -4 }, { -9702, 10, -4 }, { 9697, 10, -4 }, { 814, 10, -4 }, { -817, 10, -4 }, { 12558, 10, -4 }, { 2193, 10, -3 }, { 11866, 10, -4 }, { -12087, 10, -4 }, { -12284, 10, -4 }, { -21932, 10, -4 }, { 18792, 10, -4 }, { -18878, 10, -4 }, { -18389, 10, -4 }, { 18352, 10, -4 }, { 19304, 10, -4 }, { -19307, 10, -4 }, { -17715, 10, -4 }, { 17705, 10, -4 }, { 9052, 10, -4 }, { -9051, 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 "000019DF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 641206, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25372, 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 { "10465860 228 18265052440146906875", "10498660 4 17846494807956907777", "10618630 7 8862950471944920352", "11046707 91 8574440819802817220", "11640471 11 18410569587104953028", "12138202 97 17632297942700988494", "12251169 10 15719115772587467277", "12491281 212 18341893034625719138", "12633257 1 15647059291015153984", "12788726 201 18049710021441717058", "12892183 10 15719384001885322888", "13571099 52 18261397711031002503", "13764800 53 18340221781019704851", "14251764 38 17758668950351880149", "14739800 52 17985806350554812304", "15061688 2 18410575084673810317", "15309172 13 17822005415182549066", "15342168 16 18187090559068058613", "15375462 189 9295287269996453078", "15534591 1 18337673126062282338", "15653759 3 15068339003624658237", "15775835 57 18410853261110395364", "15906896 17 18264490774389428130", "16945 1 17917141818369727011", "17357779 13 13899614313340361589", "1741750 31 18337674225716062138", "17804303 29 12829490320433961629", "1813 80 17692251833473259110", "18186145 218 18334012757179395950", "19765921 60 18411697656461014379", "19868273 293 17988923409424780430", "20291156 8 9223230745321134917", "20361792 2 9943803365827786299", "204376 136 18186802491163379179", "20645476 183 18339358668581405150", "20671657 53 12751245791825749096", "20871999 31 16988551447065141829", "21499 59 18412825772344063143", "21524375 3 18410855460138945163", "21713013 43 13758065299356720749", "21731228 192 17894352193594983955", "23184049 59 17894627041684797236", "23402539 116 17774993601125170188", "23557571 272 16557885966252971863", "23559900 14 17561366193283564332", "298252 57 18202560691760254914", "3472631 163 18202563986327517557", "4028521 119 17846780714954732865", "4340502 62 18114473262852369283", "474 4 18336547123060049707", "633830 44 18410010996606913815", "7364860 26 17700693965181141591", "83771 10 9223230749695054610", "94968 8 10663806477749826557", "9981440 41 18128808828214612290" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33811, 10, -2 }, { 728, 10, -2 }, { 204, 10, -2 }, { 132, 10, -2 }, { 26, 10, -2 }, { 87, 10, -2 }, { 0, 10, 0 }, { -589, 10, -2 }, { 0, 10, 0 }, { -6, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 27, 10, -2 }, { -69, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 731212, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1871, 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 { 1, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "25", "1 -0.53", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "17 0.08", "2 -0.53", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.29", "30 0.15", "31 0.15", "32 0.45", "33 0.45", "4 -0.14", "5 -0.14", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "5", "1 1 donor", "1 2 donor", "3 3 6 7 hydrophobe", "6 4 8 10 12 14 16 rings", "6 5 9 11 13 15 17 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 3 } } }