PC-Compounds ::= { { id { id cid 70479441 }, 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 }, element { o, o, 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, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15 }, aid2 { 10, 29, 10, 4, 6, 10, 16, 5, 8, 7, 9, 14, 17, 18, 13, 19, 20, 11, 21, 12, 22, 12, 23, 24, 25, 26, 27, 15, 28, 30, 31 }, order { single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 10, below 16, parity any, type tetrahedral } }, 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 }, conformers { { x { { 23152, 10, -4 }, { 10111, 10, -4 }, { 8407, 10, -4 }, { -6086, 10, -4 }, { -16481, 10, -4 }, { 17484, 10, -4 }, { -13678, 10, -4 }, { -8935, 10, -4 }, { -29725, 10, -4 }, { 13747, 10, -4 }, { -2218, 10, -3 }, { -32575, 10, -4 }, { -16119, 10, -4 }, { 3039, 10, -3 }, { 4249, 10, -3 }, { 8919, 10, -4 }, { 19662, 10, -4 }, { 12429, 10, -4 }, { -20454, 10, -4 }, { -3739, 10, -4 }, { -1164, 10, -4 }, { -37927, 10, -4 }, { -24404, 10, -4 }, { -42887, 10, -4 }, { -9515, 10, -4 }, { -14179, 10, -4 }, { -26458, 10, -4 }, { 29745, 10, -4 }, { 26533, 10, -4 }, { 51439, 10, -4 }, { 43694, 10, -4 } }, y { { -12946, 10, -4 }, { 3234, 10, -4 }, { -1278, 10, -4 }, { 3234, 10, -4 }, { -6043, 10, -4 }, { 8349, 10, -4 }, { -20706, 10, -4 }, { 16883, 10, -4 }, { -1675, 10, -4 }, { -3154, 10, -4 }, { 21253, 10, -4 }, { 11974, 10, -4 }, { -27482, 10, -4 }, { 1943, 10, -4 }, { 6414, 10, -4 }, { -10915, 10, -4 }, { 17352, 10, -4 }, { 11617, 10, -4 }, { -25239, 10, -4 }, { -2323, 10, -3 }, { 24449, 10, -4 }, { -8788, 10, -4 }, { 31881, 10, -4 }, { 15378, 10, -4 }, { -23391, 10, -4 }, { -38227, 10, -4 }, { -26169, 10, -4 }, { -6761, 10, -4 }, { -14124, 10, -4 }, { 1375, 10, -4 }, { 15089, 10, -4 } }, z { { -13752, 10, -4 }, { -22855, 10, -4 }, { 1081, 10, -4 }, { 818, 10, -4 }, { 173, 10, -4 }, { 9051, 10, -4 }, { -279, 10, -4 }, { 1232, 10, -4 }, { -58, 10, -4 }, { -13065, 10, -4 }, { 1, 10, -1 }, { 357, 10, -4 }, { 13173, 10, -4 }, { 13331, 10, -4 }, { 9792, 10, -4 }, { 6282, 10, -4 }, { 316, 10, -3 }, { 18234, 10, -4 }, { -7651, 10, -4 }, { -4055, 10, -4 }, { 1514, 10, -4 }, { -569, 10, -4 }, { 127, 10, -3 }, { 164, 10, -4 }, { 20892, 10, -4 }, { 12385, 10, -4 }, { 16536, 10, -4 }, { 1981, 10, -3 }, { -22884, 10, -4 }, { 13276, 10, -4 }, { 34, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04336E5100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 337716, 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 { 30505, 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 { "12119455 92 17203314620574871632", "12138202 97 18271511044452318789", "12423570 1 9057569609192297445", "12716758 59 18339653243413901911", "13380535 76 18272922813108495288", "13538477 17 17749963266047373747", "13839132 238 18270957942975126976", "13898156 1 17604161426897054719", "14115302 16 17604986095363052243", "15207287 21 18129645496027294055", "15219456 202 17917992741685403228", "15279308 132 18267593398607512522", "15279308 16 17989202633690993472", "15490181 7 18051971416491091249", "15852999 172 18342172228642356375", "16945 1 18334868220544516185", "17357990 137 17532391789010332021", "1813 80 16516243999724773026", "18186145 218 18057046804861552561", "19049666 15 18129391405603950026", "20510252 161 18343299228488517369", "20645464 45 18273211989209578577", "20645476 183 17604164665714034343", "20871998 184 18128249180637191531", "21947302 44 17702944721306873384", "22112679 90 17530972414130286134", "232386 152 18042966656260829394", "23402539 116 18270098219777389479", "23557571 272 18342186612466653554", "23559900 14 18269284482626269886", "23598291 2 16950289524059432495", "2748010 2 18201174224940892799", "305870 269 18046053874769249017", "3071541 236 18260829310816869251", "68419 9 17605013552782715166", "6992083 37 17458620116405411494", "7364860 26 17692524521104306315", "75552 356 18335410313746429760", "77492 1 17385448721425770212", "81228 2 18338528542166925539", "88987 49 18334585650061007972" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29695, 10, -2 }, { 547, 10, -2 }, { 224, 10, -2 }, { 144, 10, -2 }, { 38, 10, -1 }, { 103, 10, -2 }, { 67, 10, -2 }, { -125, 10, -2 }, { -164, 10, -2 }, { -208, 10, -2 }, { -61, 10, -2 }, { 115, 10, -2 }, { 31, 10, -2 }, { 72, 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 { 605866, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1714, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 49, 48, 80, 5, 64, 32, 75, 39, 63, 55, 37, 19, 6, 83, 72, 78, 57, 79, 42, 71, 69, 50, 26, 53, 58, 34, 43, 66, 16, 51, 46, 73, 12, 61, 74, 11, 62, 8, 67, 40, 56, 21, 84, 59, 65, 33, 22, 38, 70, 52, 3, 54, 10, 18, 82, 29, 76, 25, 30, 15, 44, 77, 36, 13, 31, 47, 7, 17, 14, 81, 28, 45, 27, 60, 4, 35, 68, 9, 24, 41, 20, 1, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.65", "10 0.66", "11 -0.15", "12 -0.15", "14 -0.29", "15 -0.3", "2 -0.57", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "28 0.15", "29 0.5", "3 0.2", "30 0.15", "31 0.15", "4 -0.14", "5 -0.14", "6 0.14", "7 0.14", "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 { 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 1 acceptor", "1 13 hydrophobe", "1 15 hydrophobe", "1 2 acceptor", "3 1 2 10 anion", "6 4 5 8 9 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }