PC-Compounds ::= { { id { id cid 5953 }, 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, 48 }, element { o, o, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 12, 38, 22, 24, 6, 10, 11, 18, 20, 7, 8, 9, 25, 7, 12, 26, 27, 28, 10, 13, 29, 11, 30, 31, 32, 33, 34, 35, 14, 36, 15, 37, 16, 17, 39, 40, 18, 19, 20, 41, 21, 22, 42, 43, 23, 44, 23, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 7, top 8, bottom 9, below 25, parity any, type tetrahedral }, tetrahedral { center 6, above 3, top 12, bottom 7, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 13, bottom 10, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 14, bottom 6, below 36, parity counterclockwise, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -2792, 10, -4 }, { 35515, 10, -4 }, { -15891, 10, -4 }, { 27129, 10, -4 }, { -36093, 10, -4 }, { -15926, 10, -4 }, { -26785, 10, -4 }, { -40899, 10, -4 }, { -27538, 10, -4 }, { -28631, 10, -4 }, { -15345, 10, -4 }, { -2131, 10, -4 }, { -51665, 10, -4 }, { 8381, 10, -4 }, { -63978, 10, -4 }, { 19699, 10, -4 }, { 6364, 10, -4 }, { 28983, 10, -4 }, { 21955, 10, -4 }, { 15995, 10, -4 }, { 40307, 10, -4 }, { 33367, 10, -4 }, { 42552, 10, -4 }, { 47428, 10, -4 }, { -44492, 10, -4 }, { -18789, 10, -4 }, { -22433, 10, -4 }, { -32583, 10, -4 }, { -44906, 10, -4 }, { -24147, 10, -4 }, { -33374, 10, -4 }, { -2872, 10, -3 }, { -28977, 10, -4 }, { -14864, 10, -4 }, { -612, 10, -3 }, { 91, 10, -4 }, { -49303, 10, -4 }, { 6275, 10, -4 }, { -71301, 10, -4 }, { -66978, 10, -4 }, { -2192, 10, -4 }, { 15267, 10, -4 }, { 15042, 10, -4 }, { 47649, 10, -4 }, { 5166, 10, -3 }, { 47514, 10, -4 }, { 47469, 10, -4 }, { 56394, 10, -4 } }, y { { 12461, 10, -4 }, { -27586, 10, -4 }, { -301, 10, -4 }, { 25347, 10, -4 }, { -8849, 10, -4 }, { 615, 10, -3 }, { -7, 10, -4 }, { -369, 10, -4 }, { -20573, 10, -4 }, { 3106, 10, -4 }, { -15044, 10, -4 }, { 5817, 10, -4 }, { -7138, 10, -4 }, { 12373, 10, -4 }, { -219, 10, -3 }, { 5462, 10, -4 }, { 25608, 10, -4 }, { 12455, 10, -4 }, { -799, 10, -3 }, { 31605, 10, -4 }, { 5636, 10, -4 }, { -14563, 10, -4 }, { -774, 10, -3 }, { -33669, 10, -4 }, { -12501, 10, -4 }, { 16681, 10, -4 }, { -6055, 10, -4 }, { 7987, 10, -4 }, { 9051, 10, -4 }, { -26675, 10, -4 }, { -27175, 10, -4 }, { 13838, 10, -4 }, { -1928, 10, -4 }, { -19563, 10, -4 }, { -18232, 10, -4 }, { -4487, 10, -4 }, { -16579, 10, -4 }, { 13497, 10, -4 }, { -7557, 10, -4 }, { 7213, 10, -4 }, { 31358, 10, -4 }, { -13871, 10, -4 }, { 41986, 10, -4 }, { 1077, 10, -3 }, { -12173, 10, -4 }, { -44015, 10, -4 }, { -34071, 10, -4 }, { -28818, 10, -4 } }, z { { -26836, 10, -4 }, { -348, 10, -3 }, { 5753, 10, -4 }, { 10092, 10, -4 }, { -8225, 10, -4 }, { -7646, 10, -4 }, { -16744, 10, -4 }, { 3803, 10, -4 }, { -31, 10, -2 }, { 12592, 10, -4 }, { 4449, 10, -4 }, { -14255, 10, -4 }, { 11735, 10, -4 }, { -5655, 10, -4 }, { 13386, 10, -4 }, { -1317, 10, -4 }, { -2222, 10, -4 }, { 6679, 10, -4 }, { -4692, 10, -4 }, { 5637, 10, -4 }, { 11047, 10, -4 }, { -188, 10, -4 }, { 7693, 10, -4 }, { 1494, 10, -4 }, { -1424, 10, -3 }, { -6334, 10, -4 }, { -24796, 10, -4 }, { -21521, 10, -4 }, { -219, 10, -4 }, { -11562, 10, -4 }, { 3402, 10, -4 }, { 14916, 10, -4 }, { 22345, 10, -4 }, { 1444, 10, -3 }, { -49, 10, -3 }, { -16896, 10, -4 }, { 16576, 10, -4 }, { -30196, 10, -4 }, { 19319, 10, -4 }, { 8898, 10, -4 }, { -5558, 10, -4 }, { -10848, 10, -4 }, { 865, 10, -3 }, { 17231, 10, -4 }, { 11573, 10, -4 }, { -2089, 10, -4 }, { 1244, 10, -3 }, { -2511, 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 "0000174100000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 887152, 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 { 45702, 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 { "1100329 8 16679770845833356485", "11140007 195 18113343020264461685", "114674 6 18260546727723259698", "11552529 35 17843111756427768831", "11578080 2 16482983853798079000", "11582403 64 15449642034367827308", "12107183 9 18055926398423402777", "12236239 1 17274821402089270160", "12363563 72 16805874195195074525", "12403259 327 18130795611012459977", "12422481 6 17914356610194908721", "12506688 2 18408880733508897588", "12553582 1 18342174411018811182", "12596602 18 16988275499458263218", "12633257 1 18339637940234364986", "12670546 177 11386362638744784585", "12714826 92 17822569387554257100", "13103583 49 17987807301964355594", "13533116 47 18412268358888414179", "13544653 18 18335978680065061454", "13583140 156 17630310055732242721", "13675066 3 18114744936492287217", "13911852 28 18267303136196753679", "14022347 108 16732985344733816241", "14341114 176 18202006529404451312", "14866123 147 17547851854557285874", "15422964 175 18339629071812882620", "15475509 84 17703229495109041064", "15527383 91 18412547625914473752", "15848702 151 18410852161815071611", "16752209 62 15285623422655058489", "17349148 13 17346607369948412001", "173720 79 17203612588816595839", "17492 89 18269554004097799663", "17980427 23 16845281761634857905", "1813 80 17530689800776427485", "20715895 44 17559410067661920225", "20775530 9 18189890929596245030", "20832881 197 18336549305019597659", "21033648 29 18188192291690097189", "21756936 100 17124511746234925920", "22182313 1 17750215002955325015", "23559900 14 18341043137654077120", "23622692 88 18202288008887255645", "341906 21 14908181979770371611", "3421961 26 18411982451410398050", "345986 75 18199463277457924386", "3472631 163 14620504666325322720", "34797466 226 9439409004509758147", "3737641 26 18127697024564852558", "484985 159 17687185288218570130", "56633871 153 18271807861422255479", "6327066 14 9726758675774206770", "633830 44 17771069589923112516", "7097593 13 18201155550222415157", "8272917 22 18270969058371737464", "8509985 295 16988848276154355201", "9709674 26 18336541737023958475" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47221, 10, -2 }, { 1065, 10, -2 }, { 3, 10, 0 }, { 151, 10, -2 }, { 77, 10, -1 }, { 21, 10, -2 }, { -63, 10, -2 }, { 607, 10, -2 }, { 5, 10, 0 }, { -468, 10, -2 }, { 2, 10, -1 }, { 104, 10, -2 }, { -44, 10, -2 }, { 55, 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 { 1030057, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2524, 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 "2010.07.16" }, value ivec { 4, 8, 7, 3, 2, 5, 1, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.68", "10 0.27", "11 0.27", "12 0.42", "13 -0.29", "14 -0.14", "15 -0.3", "17 -0.15", "18 0.31", "19 -0.15", "2 -0.36", "20 0.16", "21 -0.15", "22 0.08", "23 -0.15", "24 0.28", "3 -0.81", "37 0.15", "38 0.4", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "6 0.27", "8 0.14" } }, { 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 { 52, 10, -1 } }, { 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 { "9", "1 1 acceptor", "1 1 donor", "1 15 hydrophobe", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "6 16 18 19 21 22 23 rings", "6 4 14 16 17 18 20 rings", "8 3 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 24, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }