PC-Compound ::= { id { id cid 67910810 }, 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 }, element { o, o, o, o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 11, 18, 22, 19, 23, 20, 24, 7, 8, 11, 9, 10, 13, 10, 27, 28, 9, 25, 26, 29, 30, 31, 32, 12, 14, 33, 21, 15, 34, 16, 17, 19, 35, 18, 36, 20, 20, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, triple, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 11, lbottom 33, right 14, rtop 15, rbottom 34, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -20597, 10, -4 }, { 4645, 10, -3 }, { 36626, 10, -4 }, { 5435, 10, -3 }, { -32391, 10, -4 }, { -55015, 10, -4 }, { -45443, 10, -4 }, { -3313, 10, -3 }, { -42277, 10, -4 }, { -54545, 10, -4 }, { -20809, 10, -4 }, { -7839, 10, -4 }, { -66347, 10, -4 }, { 2562, 10, -4 }, { 16121, 10, -4 }, { 20064, 10, -4 }, { 25019, 10, -4 }, { 37858, 10, -4 }, { 32903, 10, -4 }, { 418, 10, -2 }, { -75697, 10, -4 }, { 41629, 10, -4 }, { 42628, 10, -4 }, { 56079, 10, -4 }, { -371, 10, -2 }, { -23353, 10, -4 }, { -44356, 10, -4 }, { -49847, 10, -4 }, { -43763, 10, -4 }, { -37519, 10, -4 }, { -50764, 10, -4 }, { -64562, 10, -4 }, { -7062, 10, -4 }, { 13, 10, -2 }, { 13494, 10, -4 }, { 21438, 10, -4 }, { -83993, 10, -4 }, { 49761, 10, -4 }, { 33229, 10, -4 }, { 39282, 10, -4 }, { 45098, 10, -4 }, { 51843, 10, -4 }, { 35654, 10, -4 }, { 66581, 10, -4 }, { 49906, 10, -4 }, { 53567, 10, -4 } }, y { { -17016, 10, -4 }, { -19675, 10, -4 }, { 2506, 10, -3 }, { 6668, 10, -4 }, { -43, 10, -3 }, { 3902, 10, -4 }, { -5596, 10, -4 }, { 11677, 10, -4 }, { 9486, 10, -4 }, { -8049, 10, -4 }, { -6867, 10, -4 }, { -1129, 10, -4 }, { 5356, 10, -4 }, { -9409, 10, -4 }, { -5196, 10, -4 }, { 808, 10, -3 }, { -14486, 10, -4 }, { -10503, 10, -4 }, { 12065, 10, -4 }, { 2773, 10, -4 }, { 6555, 10, -4 }, { -33029, 10, -4 }, { 28523, 10, -4 }, { 1124, 10, -3 }, { 19662, 10, -4 }, { 14883, 10, -4 }, { -14823, 10, -4 }, { 194, 10, -3 }, { 19049, 10, -4 }, { 2589, 10, -4 }, { -16461, 10, -4 }, { -10711, 10, -4 }, { 9571, 10, -4 }, { -20134, 10, -4 }, { 15567, 10, -4 }, { -24672, 10, -4 }, { 7618, 10, -4 }, { -38953, 10, -4 }, { -33594, 10, -4 }, { -37498, 10, -4 }, { 39172, 10, -4 }, { 22826, 10, -4 }, { 26723, 10, -4 }, { 13961, 10, -4 }, { 20081, 10, -4 }, { 3323, 10, -4 } }, z { { 20935, 10, -4 }, { -10062, 10, -4 }, { 3929, 10, -4 }, { -6772, 10, -4 }, { 9692, 10, -4 }, { -6382, 10, -4 }, { 13915, 10, -4 }, { 1369, 10, -4 }, { -1069, 10, -3 }, { 192, 10, -3 }, { 13951, 10, -4 }, { 9852, 10, -4 }, { -15385, 10, -4 }, { 8247, 10, -4 }, { 4306, 10, -4 }, { 5974, 10, -4 }, { -1085, 10, -4 }, { -4809, 10, -4 }, { 2252, 10, -4 }, { -3139, 10, -4 }, { -22812, 10, -4 }, { -11433, 10, -4 }, { 16396, 10, -4 }, { -20167, 10, -4 }, { 7753, 10, -4 }, { -2232, 10, -4 }, { 19701, 10, -4 }, { 20559, 10, -4 }, { -15843, 10, -4 }, { -17773, 10, -4 }, { -402, 10, -3 }, { 5491, 10, -4 }, { 8575, 10, -4 }, { 9568, 10, -4 }, { 1031, 10, -3 }, { -2183, 10, -4 }, { -29403, 10, -4 }, { -15758, 10, -4 }, { -18441, 10, -4 }, { -1712, 10, -4 }, { 16167, 10, -4 }, { 17955, 10, -4 }, { 24639, 10, -4 }, { -21527, 10, -4 }, { -22048, 10, -4 }, { -27297, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "040C3C9A00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 916453, 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 { 35531, 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 { "10378564 45 18261671471977547614", "10670039 82 16806170925811036855", "11128504 68 17060341863524120921", "12236239 1 16343431647756643384", "12403259 415 17967822634921842523", "12616971 3 17489318455694746115", "12730499 353 18341059605049196394", "12838862 33 18342460379443780620", "13668630 136 16486978388083763741", "15003188 100 18334853939768000061", "15183329 4 17988924461950081573", "15238133 3 14851894659582394782", "15348495 7 9295280643204793797", "15475509 84 12396560928465109062", "17349148 13 16630533899082157526", "1813 80 15052010182753511457", "20645477 70 18270694077797275386", "21033648 29 17967532406548652849", "21065201 7 17531258287043115370", "22061861 79 18341895169282559087", "221357 26 18412542081148877613", "22289505 5 18335146388744750596", "22393880 68 18187083944998128203", "23081809 10 17846504686376271075", "23522609 53 15265678359004862003", "23557571 272 17895486928259909147", "23559900 14 18187653491656890386", "23569914 152 17401747646279862911", "2748736 6 16298650708817334461", "29717793 49 17989204811587377135", "3004659 81 16487535844863521453", "341906 21 17022619792860116057", "3472631 163 17022906773863353591", "34797466 226 17968109645895028527", "351380 3 15339116849447551053", "4015057 19 18343591732577091635", "44249763 50 18115289207595924285", "5281201 14 18339651057243893344", "59682541 52 18341891866136022183", "7471813 234 17489311833034433104" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46047, 10, -2 }, { 1794, 10, -2 }, { 243, 10, -2 }, { 187, 10, -2 }, { 2095, 10, -2 }, { 38, 10, -2 }, { -33, 10, -2 }, { -349, 10, -2 }, { -1145, 10, -2 }, { -523, 10, -2 }, { 8, 10, -2 }, { 155, 10, -2 }, { -12, 10, -2 }, { 271, 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 { 950628, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2636, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 12, 19, 10, 20, 24, 17, 22, 7, 13, 25, 14, 16, 5, 18, 2, 23, 15, 6, 11, 8, 21, 1, 4, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "29", "1 -0.57", "10 0.37", "11 0.62", "12 -0.14", "13 0.06", "14 -0.18", "15 0.03", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.36", "20 0.08", "21 -0.18", "22 0.28", "23 0.28", "24 0.28", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.18", "4 -0.36", "5 -0.66", "6 -0.8", "7 0.3", "8 0.3", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "6 15 16 17 18 19 20 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 24, 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 1 } }