PC-Compounds ::= { { id { id cid 65514264 }, 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 }, element { br, o, o, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 15, 13, 20, 9, 7, 9, 21, 14, 19, 28, 14, 18, 10, 11, 9, 12, 17, 15, 22, 16, 23, 14, 24, 15, 16, 25, 18, 26, 27, 29, 30, 31, 32, 33, 34 }, order { single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { -42628, 10, -4 }, { -5732, 10, -3 }, { 5804, 10, -4 }, { -2212, 10, -4 }, { 5543, 10, -3 }, { 47975, 10, -4 }, { -16061, 10, -4 }, { 21632, 10, -4 }, { 7622, 10, -4 }, { -21601, 10, -4 }, { -24367, 10, -4 }, { 32046, 10, -4 }, { -43755, 10, -4 }, { 44922, 10, -4 }, { -35448, 10, -4 }, { -38214, 10, -4 }, { 24373, 10, -4 }, { 37592, 10, -4 }, { 69106, 10, -4 }, { -64895, 10, -4 }, { 82, 10, -3 }, { -15681, 10, -4 }, { -20178, 10, -4 }, { 30162, 10, -4 }, { -43981, 10, -4 }, { 16779, 10, -4 }, { 40274, 10, -4 }, { 53306, 10, -4 }, { 75414, 10, -4 }, { 72502, 10, -4 }, { 70676, 10, -4 }, { -7546, 10, -3 }, { -63586, 10, -4 }, { -62849, 10, -4 } }, y { { 27547, 10, -4 }, { 494, 10, -4 }, { 15939, 10, -4 }, { -5813, 10, -4 }, { 11053, 10, -4 }, { -10357, 10, -4 }, { -4137, 10, -4 }, { -1004, 10, -4 }, { 3963, 10, -4 }, { 8526, 10, -4 }, { -15133, 10, -4 }, { 7443, 10, -4 }, { -804, 10, -4 }, { 2327, 10, -4 }, { 10193, 10, -4 }, { -13467, 10, -4 }, { -14122, 10, -4 }, { -18273, 10, -4 }, { 6998, 10, -4 }, { -11371, 10, -4 }, { -15334, 10, -4 }, { 17406, 10, -4 }, { -25056, 10, -4 }, { 17711, 10, -4 }, { -22485, 10, -4 }, { -21115, 10, -4 }, { -28383, 10, -4 }, { 20965, 10, -4 }, { 15321, 10, -4 }, { 3955, 10, -4 }, { -1293, 10, -4 }, { -8484, 10, -4 }, { -18631, 10, -4 }, { -15662, 10, -4 } }, z { { 3701, 10, -4 }, { -1368, 10, -4 }, { 3752, 10, -4 }, { -184, 10, -4 }, { -5402, 10, -4 }, { 1916, 10, -4 }, { -456, 10, -4 }, { 186, 10, -3 }, { 1832, 10, -4 }, { 1426, 10, -4 }, { -2616, 10, -4 }, { -1819, 10, -4 }, { -1011, 10, -4 }, { -1627, 10, -4 }, { 1148, 10, -4 }, { -2891, 10, -4 }, { 5566, 10, -4 }, { 5429, 10, -4 }, { -5618, 10, -4 }, { -3639, 10, -4 }, { -2031, 10, -4 }, { 3133, 10, -4 }, { -4097, 10, -4 }, { -4809, 10, -4 }, { -4623, 10, -4 }, { 8867, 10, -4 }, { 8316, 10, -4 }, { -5764, 10, -4 }, { -889, 10, -3 }, { 4336, 10, -4 }, { -12594, 10, -4 }, { -3595, 10, -4 }, { 4459, 10, -4 }, { -13508, 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 "03E7AB1800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 786288, 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 { 40595, 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 { "10595046 47 18408885126711873659", "10912923 1 18261952955475316248", "10968037 39 18408323311194320943", "11315181 36 18187368761158292061", "11524674 6 15626224650118706951", "12107183 9 17760926238668584771", "12236239 1 18334857194973142267", "12390115 104 17987530221409303209", "12403259 415 17632567250029984001", "12516196 113 17989203763388685760", "13073987 5 18409448050990371953", "13167823 11 18409727335523588747", "13288520 33 18273215318246887885", "13533116 47 18410851040618000667", "14123256 10 18408041836191093644", "14251718 22 18410856572529966223", "14251764 18 18411418414519105259", "14528608 73 18409732885254058660", "15042514 8 18269552905461605439", "15048467 5 18113899377289810804", "15196674 1 18338797814577000155", "15242433 33 18410011039693807982", "17834072 33 18410853274111211886", "17844677 252 18413113852764574040", "18335252 98 18113624525501376107", "200 152 18273492382118229187", "20645477 70 18336826394956557258", "21033648 29 15051443865124035539", "21065198 48 18336263453165276642", "21150785 3 17846499270337861268", "21236236 1 18341331103149440969", "21267235 1 18341055194038570979", "21315763 28 18410855460808741284", "2297311 6 17846504737894675361", "23402539 116 18272643546673305461", "23402655 69 18409730643112246978", "23557571 272 18202289090929097733", "23559900 14 18269267022972366177", "300161 21 18333725827847283846", "3004659 81 18335702694384044162", "335352 9 18341889702643694773", "34797466 226 17489313027062000244", "350125 39 18412544302200714817", "3545911 37 18335701667158470454", "4073 2 17895201038700773442", "4214541 1 18411417272290023473", "4325135 7 18334295383692443876", "474 4 17676212411481616972", "5104073 3 18336825299322607688", "542803 24 18273214187984758218", "559249 180 18267297638754393171", "6327066 14 18047186359510874901", "77779 3 18409448063870161290" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39085, 10, -2 }, { 1602, 10, -2 }, { 205, 10, -2 }, { 7, 10, -1 }, { 647, 10, -2 }, { 72, 10, -2 }, { 1, 10, -2 }, { 91, 10, -2 }, { -243, 10, -2 }, { -174, 10, -2 }, { 22, 10, -2 }, { 17, 10, -2 }, { 0, 10, 0 }, { -124, 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 { 816574, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2271, 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 { 2, 17, 14, 12, 15, 9, 10, 1, 8, 6, 3, 16, 11, 7, 4, 5, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.11", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.08", "14 0.41", "15 0.11", "16 -0.15", "17 -0.15", "18 0.16", "19 0.37", "2 -0.36", "20 0.28", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "3 -0.57", "4 -0.55", "5 -0.87", "6 -0.62", "7 0.12", "8 0.09", "9 0.54" } }, { 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 { "8", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "3 5 6 14 cation", "6 6 8 12 14 17 18 rings", "6 7 10 11 13 15 16 rings" } } }, count { heavy-atom 20, 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 4 } } }