PC-Compounds ::= { { id { id cid 70507383 }, 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 }, element { f, o, o, c, c, c, c, c, c, c, c, c, c, 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, 6, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12 }, aid2 { 7, 13, 24, 13, 6, 7, 9, 7, 8, 10, 12, 14, 15, 13, 16, 17, 11, 18, 11, 19, 20, 21, 22, 23 }, order { single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -1277, 10, -4 }, { 39534, 10, -4 }, { 21522, 10, -4 }, { -17942, 10, -4 }, { 5022, 10, -4 }, { -28354, 10, -4 }, { -4686, 10, -4 }, { 19208, 10, -4 }, { -21489, 10, -4 }, { 1475, 10, -4 }, { -1178, 10, -3 }, { -27747, 10, -4 }, { 26515, 10, -4 }, { -27151, 10, -4 }, { -38366, 10, -4 }, { 19528, 10, -4 }, { 24759, 10, -4 }, { -31772, 10, -4 }, { 8931, 10, -4 }, { -14541, 10, -4 }, { -29176, 10, -4 }, { -35612, 10, -4 }, { -18112, 10, -4 }, { 44258, 10, -4 } }, y { { -14766, 10, -4 }, { -5889, 10, -4 }, { -8456, 10, -4 }, { 66, 10, -4 }, { 729, 10, -3 }, { -10516, 10, -4 }, { -2632, 10, -4 }, { 4443, 10, -4 }, { 12685, 10, -4 }, { 19911, 10, -4 }, { 22608, 10, -4 }, { -20831, 10, -4 }, { -3914, 10, -4 }, { -15548, 10, -4 }, { -6035, 10, -4 }, { -867, 10, -4 }, { 13815, 10, -4 }, { 14927, 10, -4 }, { 27735, 10, -4 }, { 32431, 10, -4 }, { -16096, 10, -4 }, { -28326, 10, -4 }, { -26033, 10, -4 }, { -11304, 10, -4 } }, z { { 9814, 10, -4 }, { 54, 10, -3 }, { -13041, 10, -4 }, { 1822, 10, -4 }, { 386, 10, -3 }, { 3266, 10, -4 }, { 5224, 10, -4 }, { 7482, 10, -4 }, { -2943, 10, -4 }, { -906, 10, -4 }, { -4307, 10, -4 }, { -7971, 10, -4 }, { -2839, 10, -4 }, { 12942, 10, -4 }, { 3474, 10, -4 }, { 17072, 10, -4 }, { 8758, 10, -4 }, { -5655, 10, -4 }, { -2045, 10, -4 }, { -8028, 10, -4 }, { -17744, 10, -4 }, { -6636, 10, -4 }, { -8127, 10, -4 }, { -6138, 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 "0433DB7700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 214533, 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 { 2543, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10353120 184 18186802517254825819", "11206711 2 18113889473047727421", "11769659 78 17916582184410568167", "12138202 97 18192987128068650637", "12524768 44 17975695309627211657", "12716758 59 18123473778188502820", "13024252 1 17023198084463163785", "14128692 85 18339364179214232929", "14614273 12 17823693071136850517", "15219456 202 18201428199495266736", "16945 1 18264479599037069601", "20201158 50 18129661894365339534", "20645476 183 17241336754723086009", "20645477 70 17689138429382296255", "20711985 344 18261946371601927897", "20871998 184 18342460313684440493", "20871998 22 18266457796685858049", "20871999 31 18334574655118855669", "21061003 4 17203608177305018824", "21501502 16 18339087085088684212", "22213442 358 18340767138823991692", "22802520 49 18197785401149300126", "23402539 116 18333724724278026750", "23552423 10 18187365453906906129", "23557571 272 18342182159076366484", "23559900 14 18196648498517615426", "241688 4 18409164445973977465", "2748010 2 18190165962000484361", "449060 23 18341890844197718311", "53812654 72 17846232059000255905", "6333449 129 18339922597840104321", "7364860 26 17910112748086996129", "81228 2 18335703819190683385" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24852, 10, -2 }, { 477, 10, -2 }, { 218, 10, -2 }, { 92, 10, -2 }, { 258, 10, -2 }, { 62, 10, -2 }, { -7, 10, -2 }, { -264, 10, -2 }, { -62, 10, -2 }, { -137, 10, -2 }, { -42, 10, -2 }, { 11, 10, -2 }, { -21, 10, -2 }, { 16, 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 { 51447, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1431, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 16, 7, 9, 15, 6, 11, 19, 18, 14, 4, 13, 5, 12, 17, 8, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.19", "10 -0.15", "11 -0.15", "13 0.66", "18 0.15", "19 0.15", "2 -0.65", "20 0.15", "24 0.5", "3 -0.57", "4 -0.14", "5 -0.14", "6 0.14", "7 0.19", "8 0.2", "9 -0.15" } }, { 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 { 3, 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 { "5", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 13 anion", "6 4 5 7 9 10 11 rings" } } }, count { heavy-atom 13, 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 1 } } }