PC-Compounds ::= { { id { id cid 4329428 }, 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 }, element { br, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 23, 9, 17, 24, 18, 25, 6, 9, 10, 8, 26, 8, 9, 11, 19, 14, 15, 12, 27, 13, 16, 17, 28, 21, 29, 22, 30, 20, 31, 18, 20, 32, 33, 34, 23, 35, 23, 36, 37, 38, 39, 40, 41, 42 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 9, right 11, rtop 12, rbottom 27, parity any, 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 }, conformers { { x { { 84559, 10, -4 }, { 18283, 10, -4 }, { -51075, 10, -4 }, { -62962, 10, -4 }, { 23938, 10, -4 }, { 16258, 10, -4 }, { 1554, 10, -4 }, { 2809, 10, -4 }, { 1543, 10, -3 }, { 37721, 10, -4 }, { -9283, 10, -4 }, { -23109, 10, -4 }, { -30602, 10, -4 }, { 44432, 10, -4 }, { 45207, 10, -4 }, { -29179, 10, -4 }, { -43959, 10, -4 }, { -49927, 10, -4 }, { -711, 10, -3 }, { -42537, 10, -4 }, { 58353, 10, -4 }, { 59127, 10, -4 }, { 657, 10, -2 }, { -5088, 10, -3 }, { -7275, 10, -3 }, { 20107, 10, -4 }, { -8001, 10, -4 }, { -26043, 10, -4 }, { 39588, 10, -4 }, { 40528, 10, -4 }, { -23565, 10, -4 }, { -4687, 10, -4 }, { -17642, 10, -4 }, { -47118, 10, -4 }, { 63337, 10, -4 }, { 64709, 10, -4 }, { -55079, 10, -4 }, { -40667, 10, -4 }, { -57014, 10, -4 }, { -72368, 10, -4 }, { -71226, 10, -4 }, { -82625, 10, -4 } }, y { { 1205, 10, -4 }, { -19037, 10, -4 }, { 9427, 10, -4 }, { 1206, 10, -4 }, { 1258, 10, -4 }, { 11127, 10, -4 }, { -4046, 10, -4 }, { 8713, 10, -4 }, { -8725, 10, -4 }, { 1249, 10, -4 }, { -11208, 10, -4 }, { -7995, 10, -4 }, { -741, 10, -4 }, { -9326, 10, -4 }, { 1181, 10, -3 }, { -12098, 10, -4 }, { 2363, 10, -4 }, { -1764, 10, -4 }, { 16491, 10, -4 }, { -8996, 10, -4 }, { -934, 10, -3 }, { 11795, 10, -4 }, { 122, 10, -3 }, { 23641, 10, -4 }, { -8229, 10, -4 }, { 19663, 10, -4 }, { -2071, 10, -3 }, { 2517, 10, -4 }, { -17894, 10, -4 }, { 20241, 10, -4 }, { -17743, 10, -4 }, { 25896, 10, -4 }, { 14327, 10, -4 }, { -12233, 10, -4 }, { -17649, 10, -4 }, { 20097, 10, -4 }, { 26777, 10, -4 }, { 27435, 10, -4 }, { 27822, 10, -4 }, { -9484, 10, -4 }, { -17869, 10, -4 }, { -4412, 10, -4 } }, z { { 2318, 10, -4 }, { 922, 10, -3 }, { 16399, 10, -4 }, { -7344, 10, -4 }, { -16, 10, -2 }, { -7566, 10, -4 }, { -73, 10, -4 }, { -6794, 10, -4 }, { 3382, 10, -4 }, { -704, 10, -4 }, { 3023, 10, -4 }, { 384, 10, -4 }, { 9727, 10, -4 }, { 5591, 10, -4 }, { -6085, 10, -4 }, { -11549, 10, -4 }, { 7178, 10, -4 }, { -4735, 10, -4 }, { -1127, 10, -3 }, { -141, 10, -2 }, { 6487, 10, -4 }, { -519, 10, -3 }, { 1096, 10, -4 }, { 15234, 10, -4 }, { -3031, 10, -4 }, { -11337, 10, -4 }, { 8187, 10, -4 }, { 19058, 10, -4 }, { 10044, 10, -4 }, { -11077, 10, -4 }, { -18961, 10, -4 }, { -1616, 10, -3 }, { -10486, 10, -4 }, { -23405, 10, -4 }, { 11418, 10, -4 }, { -9443, 10, -4 }, { 5624, 10, -4 }, { 16291, 10, -4 }, { 23262, 10, -4 }, { 7836, 10, -4 }, { -7986, 10, -4 }, { -5764, 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 "00420FD400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1129107, 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 { 40601, 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 { "10 15 16081370791034102268", "10299344 5 18342175570786399534", "10670039 82 18060136518635351137", "10906281 52 18261972798841583806", "11089746 13 18272932734546447608", "11315181 36 18272369806246950859", "12166972 35 18336545027675737037", "12236239 1 18413387636108686391", "12516196 113 18408318908372963556", "13533116 47 18341047433597553146", "14251764 18 18411420621995034828", "14251764 46 18187362138471663495", "14840074 17 18260829306342593118", "14933364 13 14851605492809809014", "15183329 4 18335137596682789006", "15419008 47 16081363064504099388", "1577012 14 18272091556600853747", "19489759 90 17060339634620521831", "21033648 29 17096069389967142133", "21150785 3 18130786784664964207", "21236236 1 18187922837662164845", "21267235 1 17967816021262887426", "21623969 137 17603308141544661770", "21792961 116 16298656214685910166", "22224240 67 18410852179501427458", "23402539 116 17846779611184820708", "23522609 53 18265076724404526756", "23536379 177 17703792513881710086", "23559900 14 16128366116807308715", "23569914 2 16482139360407161640", "23569917 315 18409736174572591483", "23569943 247 18120656825510590210", "335352 9 18113899394844382366", "34797466 226 16558755662797151264", "350125 39 18186801379616416012", "397830 11 15141541275414678700", "4073 2 17095811031016095530", "4325135 7 18411979166024141270", "4340502 62 14851598887255479640", "5104073 3 17969221308433574632", "59755656 215 17967249768184664618", "59755656 520 17749102331733110691", "6327066 14 18056482739045400937", "6328613 192 18411984693267762536" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49286, 10, -2 }, { 2073, 10, -2 }, { 159, 10, -2 }, { 12, 10, -1 }, { 1389, 10, -2 }, { 5, 10, -1 }, { 8, 10, -2 }, { 147, 10, -2 }, { 16, 10, -1 }, { -99, 10, -2 }, { 23, 10, -2 }, { -134, 10, -2 }, { 24, 10, -2 }, { -213, 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 { 1053737, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2807, 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, 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 { "36", "1 -0.11", "10 0.12", "11 -0.18", "12 0.03", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 0.08", "19 -0.3", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.11", "24 0.28", "25 0.28", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.36", "5 -0.16", "6 -0.52", "7 0.01", "8 0.1", "9 0.62" } }, { 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 { 4, 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 { "8", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 5 6 7 8 9 rings", "6 10 14 15 21 22 23 rings", "6 12 13 16 17 18 20 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }