PC-Compounds ::= { { id { id cid 11823236 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23 }, aid2 { 6, 12, 7, 16, 13, 22, 16, 22, 7, 10, 11, 8, 24, 9, 25, 26, 12, 13, 27, 28, 29, 30, 31, 32, 14, 15, 17, 33, 17, 19, 18, 34, 20, 21, 35, 23, 36, 37, 38, 39, 40, 41, 42, 23, 43 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 6, bottom 8, below 24, parity clockwise, 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 }, conformers { { x { { -1094, 10, -4 }, { -28528, 10, -4 }, { 19412, 10, -4 }, { -27337, 10, -4 }, { 29653, 10, -4 }, { -13887, 10, -4 }, { -15891, 10, -4 }, { -483, 10, -3 }, { 8587, 10, -4 }, { -1518, 10, -3 }, { -24371, 10, -4 }, { 9645, 10, -4 }, { 20432, 10, -4 }, { 22205, 10, -4 }, { 3301, 10, -3 }, { -31386, 10, -4 }, { 3385, 10, -3 }, { -40529, 10, -4 }, { 44863, 10, -4 }, { -55077, 10, -4 }, { -37863, 10, -4 }, { 30592, 10, -4 }, { 43721, 10, -4 }, { -15525, 10, -4 }, { -4851, 10, -4 }, { -6491, 10, -4 }, { -13658, 10, -4 }, { -25024, 10, -4 }, { -7562, 10, -4 }, { -34582, 10, -4 }, { -22729, 10, -4 }, { -23563, 10, -4 }, { 22994, 10, -4 }, { 43492, 10, -4 }, { -38301, 10, -4 }, { 54631, 10, -4 }, { -61847, 10, -4 }, { -57589, 10, -4 }, { -57014, 10, -4 }, { -43981, 10, -4 }, { -27335, 10, -4 }, { -40122, 10, -4 }, { 52535, 10, -4 } }, y { { -2787, 10, -3 }, { -2988, 10, -4 }, { 16118, 10, -4 }, { 13976, 10, -4 }, { 36553, 10, -4 }, { -22385, 10, -4 }, { -8339, 10, -4 }, { 1179, 10, -4 }, { -5442, 10, -4 }, { -2274, 10, -3 }, { -32005, 10, -4 }, { -1936, 10, -3 }, { 2064, 10, -4 }, { -25454, 10, -4 }, { -3885, 10, -4 }, { 9422, 10, -4 }, { -17754, 10, -4 }, { 16754, 10, -4 }, { 4521, 10, -4 }, { 13708, 10, -4 }, { 31781, 10, -4 }, { 24379, 10, -4 }, { 17769, 10, -4 }, { -9275, 10, -4 }, { 10147, 10, -4 }, { 4573, 10, -4 }, { -32928, 10, -4 }, { -19294, 10, -4 }, { -16583, 10, -4 }, { -29034, 10, -4 }, { -42227, 10, -4 }, { -32453, 10, -4 }, { -36263, 10, -4 }, { -22718, 10, -4 }, { 13255, 10, -4 }, { -137, 10, -4 }, { 18694, 10, -4 }, { 17022, 10, -4 }, { 2937, 10, -4 }, { 37006, 10, -4 }, { 339, 10, -2 }, { 36015, 10, -4 }, { 24083, 10, -4 } }, z { { 1482, 10, -4 }, { 28, 10, -4 }, { -1272, 10, -4 }, { 15608, 10, -4 }, { -2711, 10, -4 }, { -224, 10, -3 }, { 3781, 10, -4 }, { -647, 10, -4 }, { 318, 10, -4 }, { -1757, 10, -3 }, { 3607, 10, -4 }, { 1274, 10, -4 }, { -4, 10, -4 }, { 2298, 10, -4 }, { 894, 10, -4 }, { 4991, 10, -4 }, { 2104, 10, -4 }, { -4666, 10, -4 }, { 555, 10, -4 }, { -1297, 10, -4 }, { -4293, 10, -4 }, { -162, 10, -3 }, { -622, 10, -4 }, { 14738, 10, -4 }, { 5648, 10, -4 }, { -10949, 10, -4 }, { -21324, 10, -4 }, { -20897, 10, -4 }, { -22459, 10, -4 }, { 1005, 10, -4 }, { -1, 10, -4 }, { 1453, 10, -3 }, { 3173, 10, -4 }, { 2858, 10, -4 }, { -14824, 10, -4 }, { 1273, 10, -4 }, { -8308, 10, -4 }, { 884, 10, -3 }, { -1795, 10, -4 }, { -1172, 10, -3 }, { -6459, 10, -4 }, { 5557, 10, -4 }, { -879, 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 "00B4688400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 73982, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40651, 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 { "10411042 1 17329427246977051235", "10670039 82 17829904479191158268", "10871710 139 17905615754177264853", "10967382 1 18338235947393258754", "1100329 8 18336542708187701594", "11370993 70 18410290285635291577", "11725454 13 17386839514068276237", "12107183 9 18262786394765270154", "12173636 292 18193837269726841062", "12403260 363 18267295431504900993", "12633257 1 18261098656979892354", "12788726 201 18266163119244320339", "13140716 1 18337101350261986026", "13583140 156 18041291967245435555", "138480 1 17545318575593494995", "13965767 371 18114728404878763524", "14123255 52 18409729547478959029", "14178342 30 18265879415173515826", "14466204 15 17830726556646065928", "14863182 85 12141853059952802007", "15475509 8 17555195557581873086", "17834072 32 18411421700237755833", "17980427 23 18055883633687451394", "19591789 44 17905608805056991958", "20157964 124 18337387129028360581", "20510252 161 17980768451824592842", "21033650 10 15768955479555354296", "21524375 3 18271242721187844131", "21709351 56 18123742055363794013", "21860390 5 18055917593423733486", "21864079 5 18337953523228749722", "22182937 141 18411423946494926883", "23227448 37 18410855490472611927", "23558518 356 18043531826970935586", "23559900 14 18201723934185288942", "283562 15 17977098290585595955", "335352 9 18410292472327436054", "34934 24 18410006620494077498", "350125 39 18338241590537245634", "3882209 13 11986450315656618701", "469060 322 17759821616277581667", "474 4 18268993077442285051", "5048184 11 18410858793112941528", "5104073 3 18335137596366636130", "5939293 188 18121496843344261547", "633830 44 17700988643335297033", "7164475 11 18270673311160855727", "7832392 63 18411135827510011086", "9981440 41 18049434035759278122" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44398, 10, -2 }, { 921, 10, -2 }, { 422, 10, -2 }, { 88, 10, -2 }, { 337, 10, -2 }, { 38, 10, -2 }, { 11, 10, -2 }, { 745, 10, -2 }, { 3, 10, -2 }, { 26, 10, -2 }, { 42, 10, -2 }, { 55, 10, -2 }, { -2, 10, -1 }, { -37, 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 { 956141, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2436, 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 { 2, 9, 1, 6, 7, 5, 8, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.36", "12 0.08", "13 0.08", "14 -0.15", "15 0.03", "16 0.66", "17 -0.15", "18 0.06", "19 -0.18", "2 -0.43", "22 0.71", "23 -0.14", "3 -0.23", "33 0.15", "34 0.15", "36 0.15", "4 -0.57", "43 0.15", "5 -0.57", "6 0.28", "7 0.28", "8 0.14", "9 -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 { 38, 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 { "8", "1 1 acceptor", "1 4 acceptor", "1 5 acceptor", "3 18 20 21 hydrophobe", "3 6 10 11 hydrophobe", "6 1 6 7 8 9 12 rings", "6 3 13 15 19 22 23 rings", "6 9 12 13 14 15 17 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }