PC-Compounds ::= { { id { id cid 43356707 }, 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 }, element { s, s, o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 18, 18, 19, 20, 20, 21, 21, 21 }, aid2 { 10, 11, 20, 21, 14, 16, 17, 33, 15, 17, 10, 15, 22, 9, 11, 12, 10, 17, 13, 23, 24, 25, 26, 27, 28, 15, 18, 19, 20, 19, 29, 30, 31, 32, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, 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, 35, 36 }, conformers { { x { { 24761, 10, -4 }, { -53466, 10, -4 }, { -24583, 10, -4 }, { 7252, 10, -4 }, { -1631, 10, -4 }, { 25871, 10, -4 }, { 2564, 10, -4 }, { 38275, 10, -4 }, { 24602, 10, -4 }, { 16184, 10, -4 }, { 39785, 10, -4 }, { 49582, 10, -4 }, { 5222, 10, -3 }, { -20197, 10, -4 }, { -5577, 10, -4 }, { -38105, 10, -4 }, { 19752, 10, -4 }, { -30769, 10, -4 }, { -42399, 10, -4 }, { -45098, 10, -4 }, { -39021, 10, -4 }, { -2279, 10, -4 }, { 51186, 10, -4 }, { 58959, 10, -4 }, { 47577, 10, -4 }, { 59318, 10, -4 }, { 50478, 10, -4 }, { 56975, 10, -4 }, { -3022, 10, -3 }, { -52623, 10, -4 }, { -52852, 10, -4 }, { -38352, 10, -4 }, { 4126, 10, -4 }, { -42162, 10, -4 }, { -31676, 10, -4 }, { -34423, 10, -4 } }, y { { -17927, 10, -4 }, { 17364, 10, -4 }, { -1209, 10, -4 }, { 22954, 10, -4 }, { -27457, 10, -4 }, { 29746, 10, -4 }, { -4413, 10, -4 }, { 3789, 10, -4 }, { 7442, 10, -4 }, { -3409, 10, -4 }, { -9714, 10, -4 }, { 13384, 10, -4 }, { -17437, 10, -4 }, { -13877, 10, -4 }, { -15986, 10, -4 }, { -1924, 10, -4 }, { 20787, 10, -4 }, { -22675, 10, -4 }, { -14912, 10, -4 }, { 10766, 10, -4 }, { 2471, 10, -3 }, { 4375, 10, -4 }, { 16689, 10, -4 }, { 9031, 10, -4 }, { 22189, 10, -4 }, { -1568, 10, -3 }, { -28237, 10, -4 }, { -14391, 10, -4 }, { -33353, 10, -4 }, { -18381, 10, -4 }, { 9148, 10, -4 }, { 18373, 10, -4 }, { 32075, 10, -4 }, { 29655, 10, -4 }, { 17033, 10, -4 }, { 32193, 10, -4 } }, z { { -3035, 10, -4 }, { -7372, 10, -4 }, { 3845, 10, -4 }, { -1543, 10, -4 }, { -1837, 10, -4 }, { 9585, 10, -4 }, { 853, 10, -4 }, { -633, 10, -4 }, { 1018, 10, -4 }, { -52, 10, -4 }, { -2902, 10, -4 }, { 9, 10, -4 }, { -5106, 10, -4 }, { 1632, 10, -4 }, { -39, 10, -4 }, { 5002, 10, -4 }, { 3525, 10, -4 }, { 1364, 10, -4 }, { 3552, 10, -4 }, { 7471, 10, -4 }, { -15337, 10, -4 }, { 2535, 10, -4 }, { 10325, 10, -4 }, { -3583, 10, -4 }, { -6188, 10, -4 }, { 3048, 10, -4 }, { -5634, 10, -4 }, { -1449, 10, -3 }, { -208, 10, -4 }, { 4014, 10, -4 }, { 15042, 10, -4 }, { 11543, 10, -4 }, { 267, 10, -4 }, { -24569, 10, -4 }, { -17901, 10, -4 }, { -8829, 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 "0295922300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 380747, 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 { 45729, 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 { "11595378 159 16153700965182338949", "116883 192 18200043824409152398", "12403259 226 18267304420834612763", "12403259 415 18411420639475649465", "12596602 18 14707508979019900805", "12769317 202 18266169548667118715", "13134695 92 17275100626724657848", "13402501 40 18262515884539989669", "14178342 30 17764294438401559882", "14251757 17 18338513041392934641", "14466204 15 18336821992366724250", "14790565 3 17834118916013770924", "15003188 100 18337379488339615661", "15081414 286 18342751723385061624", "15196674 1 18411985775446228482", "15442244 35 18342181093782026370", "15927050 60 13798341981987179775", "1601671 61 18340209682724553056", "17492 89 18197500838070966054", "18186145 218 18272943734084332099", "19078846 21 18188194477542952210", "20645477 56 18334861585294927483", "21033648 29 18410284848085317401", "21065198 57 18339365274251876763", "21279426 13 18338802217356530118", "21315764 268 18410290354554981453", "21421861 104 18040984113170287186", "21478907 32 17980207379474058206", "21709351 56 18272649047788375183", "221357 26 18411696608546834311", "22289505 5 18341897377074876412", "23227448 37 18411134741226021007", "23402539 116 18273493451095938390", "23559900 14 18202002127495600066", "3004659 81 18261682489550110318", "335352 9 18411985719532578102", "350125 39 18339648940315652891", "3524813 1 18189048716637353389", "4214541 1 18411985771383454267", "508706 21 18187636999604972613", "5104073 3 18411422838425442546", "59755656 215 18194125114483436870", "6328613 192 18336275599966097932", "633830 44 17749111118671396882", "9709674 26 18196097857060074506" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41141, 10, -2 }, { 1199, 10, -2 }, { 325, 10, -2 }, { 87, 10, -2 }, { 253, 10, -2 }, { 78, 10, -2 }, { 13, 10, -2 }, { 279, 10, -2 }, { 133, 10, -2 }, { 46, 10, -2 }, { 14, 10, -2 }, { 59, 10, -2 }, { 4, 10, -1 }, { 183, 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 { 84482, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 241, 10, 0 } } } } }, 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 "2012.02.08" }, value ivec { 1, 38, 52, 62, 55, 15, 66, 47, 30, 35, 39, 53, 59, 5, 21, 61, 37, 11, 45, 32, 68, 9, 10, 12, 63, 28, 57, 31, 60, 48, 23, 18, 6, 8, 46, 51, 58, 20, 64, 25, 29, 26, 67, 54, 4, 22, 27, 50, 42, 44, 7, 17, 33, 65, 34, 19, 13, 16, 24, 56, 41, 43, 3, 36, 14, 40, 2, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.08", "10 0.1", "11 -0.14", "12 0.18", "13 0.18", "14 0.05", "15 0.71", "16 -0.04", "17 0.81", "18 -0.15", "19 -0.15", "2 -0.46", "20 0.41", "21 0.23", "22 0.37", "29 0.15", "3 -0.28", "30 0.15", "33 0.5", "4 -0.65", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.18", "9 -0.09" } }, { 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 { 6, 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 { "9", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "3 4 6 17 anion", "5 1 8 9 10 11 rings", "5 3 14 16 18 19 rings" } } }, count { heavy-atom 21, 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 } } }