PC-Compounds ::= { { id { id cid 24203553 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 9, 10, 8, 19, 25, 6, 8, 9, 9, 14, 7, 26, 27, 11, 28, 29, 10, 12, 30, 31, 32, 13, 33, 15, 16, 20, 21, 17, 34, 18, 35, 19, 36, 19, 37, 22, 38, 23, 39, 24, 40, 24, 41, 42, 43, 44, 45 }, order { single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 1, lbottom 8, right 12, rtop 13, rbottom 33, parity same, 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 }, conformers { { x { { -5433, 10, -4 }, { 6539, 10, -4 }, { -69922, 10, -4 }, { 15716, 10, -4 }, { 19626, 10, -4 }, { 29725, 10, -4 }, { 31499, 10, -4 }, { 5471, 10, -4 }, { 11933, 10, -4 }, { -76, 10, -2 }, { 46114, 10, -4 }, { -19347, 10, -4 }, { -32614, 10, -4 }, { 33434, 10, -4 }, { -39271, 10, -4 }, { -38499, 10, -4 }, { -51811, 10, -4 }, { -5104, 10, -3 }, { -57696, 10, -4 }, { 40572, 10, -4 }, { 39992, 10, -4 }, { 54265, 10, -4 }, { 53686, 10, -4 }, { 60821, 10, -4 }, { -7616, 10, -3 }, { 34041, 10, -4 }, { 34539, 10, -4 }, { 26772, 10, -4 }, { 27373, 10, -4 }, { 51656, 10, -4 }, { 50914, 10, -4 }, { 4694, 10, -3 }, { -19727, 10, -4 }, { -348, 10, -2 }, { -33434, 10, -4 }, { -5642, 10, -3 }, { -55573, 10, -4 }, { 3557, 10, -3 }, { 34535, 10, -4 }, { 59821, 10, -4 }, { 58793, 10, -4 }, { 71481, 10, -4 }, { -8579, 10, -3 }, { -70329, 10, -4 }, { -783, 10, -2 } }, y { { -944, 10, -3 }, { 26803, 10, -4 }, { -1059, 10, -3 }, { 5207, 10, -4 }, { -18319, 10, -4 }, { 9131, 10, -4 }, { 24256, 10, -4 }, { 14628, 10, -4 }, { -7998, 10, -4 }, { 7604, 10, -4 }, { 28438, 10, -4 }, { 13924, 10, -4 }, { 7513, 10, -4 }, { -15687, 10, -4 }, { 4099, 10, -4 }, { 4849, 10, -4 }, { -1979, 10, -4 }, { -123, 10, -3 }, { -4643, 10, -4 }, { -13789, 10, -4 }, { -14969, 10, -4 }, { -1117, 10, -3 }, { -12352, 10, -4 }, { -10452, 10, -4 }, { -13833, 10, -4 }, { 6067, 10, -4 }, { 6846, 10, -4 }, { 28415, 10, -4 }, { 29062, 10, -4 }, { 24957, 10, -4 }, { 2431, 10, -3 }, { 39345, 10, -4 }, { 24781, 10, -4 }, { 6118, 10, -4 }, { 7454, 10, -4 }, { -4367, 10, -4 }, { -3286, 10, -4 }, { -14398, 10, -4 }, { -165, 10, -2 }, { -9696, 10, -4 }, { -11797, 10, -4 }, { -8408, 10, -4 }, { -1849, 10, -3 }, { -21202, 10, -4 }, { -4852, 10, -4 } }, z { { 1092, 10, -4 }, { -959, 10, -4 }, { 2664, 10, -4 }, { -12, 10, -3 }, { 943, 10, -4 }, { -647, 10, -4 }, { -1227, 10, -4 }, { -342, 10, -4 }, { 622, 10, -4 }, { 312, 10, -4 }, { -2, 10, -1 }, { 283, 10, -4 }, { 91, 10, -3 }, { 478, 10, -4 }, { -10863, 10, -4 }, { 13274, 10, -4 }, { -10274, 10, -4 }, { 13864, 10, -4 }, { 2089, 10, -4 }, { 12312, 10, -4 }, { -11813, 10, -4 }, { 11855, 10, -4 }, { -12268, 10, -4 }, { -434, 10, -4 }, { -9753, 10, -4 }, { -10073, 10, -4 }, { 8749, 10, -4 }, { -10204, 10, -4 }, { 7725, 10, -4 }, { 6776, 10, -4 }, { -10933, 10, -4 }, { -2433, 10, -4 }, { -253, 10, -4 }, { -20568, 10, -4 }, { 22537, 10, -4 }, { -19797, 10, -4 }, { 23522, 10, -4 }, { 21947, 10, -4 }, { -21091, 10, -4 }, { 21069, 10, -4 }, { -21836, 10, -4 }, { -79, 10, -3 }, { -7413, 10, -4 }, { -15381, 10, -4 }, { -15647, 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 "0171512100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1092075, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "11724838 91 18343014519654243730", "12166972 35 18060421292262684544", "12236239 1 17988929989963576337", "12403259 415 17894909620711085973", "12516196 113 18342738494331557763", "12596602 18 16988843852370052643", "12616971 3 18131063849016165229", "12623949 98 17202493191227067934", "13140716 1 18409169948164589818", "13533116 47 18272089439250951193", "13668630 136 18342177752466567599", "13685833 64 18409449180920334931", "13782708 43 17894910720191117147", "13862211 1 18336827502894271162", "14849402 71 17489015076585572496", "15475509 35 14835860434454832644", "1577012 14 18060147561370821793", "17349148 13 18342745087132750488", "17492 89 17829887642956241874", "17844677 252 18335140873648390709", "17857418 61 18407760318016978603", "1813 80 18271817769520897789", "18222031 100 18340486677649246090", "19377110 9 17847063298206975729", "20028762 73 18273495671831862255", "20554085 129 17915171541949076960", "20612939 158 18410857680626500853", "20645477 70 18408884040143338908", "21065198 48 18131078143110704233", "21150785 3 17458349645230034430", "21267235 1 18413111640898354774", "21344244 78 18130777959024597592", "23522609 53 18121534334109403620", "23559900 14 16877950468525697141", "23569943 247 17698176045147586854", "25147074 1 18129371764697380862", "3004659 81 18334295361732355909", "335352 9 18409736188558637260", "3411729 13 18263362654970644936", "34797466 226 16271929346199277768", "3737641 26 17558275327905280102", "42630746 31 18410855486568209912", "465052 167 18412546483774952542", "484989 97 18115888419863858426", "5104073 3 18410017619868835281", "513532 50 13912327906589787276", "59682541 52 13407071441201280418", "7495541 125 17967817128678654098", "8863177 126 17969235580241140763" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 49664, 10, -2 }, { 1761, 10, -2 }, { 241, 10, -2 }, { 114, 10, -2 }, { 1974, 10, -2 }, { 154, 10, -2 }, { -8, 10, -2 }, { -809, 10, -2 }, { 128, 10, -2 }, { -34, 10, -1 }, { 21, 10, -2 }, { 28, 10, -2 }, { -33, 10, -2 }, { -54, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1060096, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2778, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.24", "10 0.12", "12 -0.18", "13 0.03", "14 0.18", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.42", "40 0.15", "41 0.15", "42 0.15", "5 -0.63", "6 0.3", "8 0.62", "9 0.65" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 54, 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 { "6", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "5 1 4 8 9 10 rings", "6 13 15 16 17 18 19 rings", "6 14 20 21 22 23 24 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }