PC-Compounds ::= { { id { id cid 177990 }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { n, n, n, n, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 7, 7, 8, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 6, 8, 10, 9, 11, 12, 6, 18, 9, 18, 6, 7, 9, 8, 16, 17, 14, 15, 13, 29, 30, 23, 31, 32, 19, 33, 34, 20, 24, 21, 25, 35, 36, 37, 38, 39, 40, 26, 27, 41, 42, 22, 43, 22, 44, 28, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 13846, 10, -4 }, { -32434, 10, -4 }, { 3953, 10, -4 }, { -20175, 10, -4 }, { -8261, 10, -4 }, { 3222, 10, -4 }, { -4249, 10, -4 }, { 9417, 10, -4 }, { -20288, 10, -4 }, { 27138, 10, -4 }, { -40509, 10, -4 }, { -37097, 10, -4 }, { -50006, 10, -4 }, { 35256, 10, -4 }, { 32075, 10, -4 }, { -13003, 10, -4 }, { 18575, 10, -4 }, { -8242, 10, -4 }, { -58467, 10, -4 }, { 48521, 10, -4 }, { 4534, 10, -3 }, { 53562, 10, -4 }, { -437, 10, -2 }, { 30196, 10, -4 }, { 23551, 10, -4 }, { -8625, 10, -4 }, { -67339, 10, -4 }, { 67741, 10, -4 }, { -46282, 10, -4 }, { -34094, 10, -4 }, { -28691, 10, -4 }, { -44217, 10, -4 }, { -56737, 10, -4 }, { -4427, 10, -3 }, { -19881, 10, -4 }, { -18871, 10, -4 }, { -7364, 10, -4 }, { 27108, 10, -4 }, { 13458, 10, -4 }, { 22416, 10, -4 }, { -51927, 10, -4 }, { -6471, 10, -3 }, { 54983, 10, -4 }, { 49331, 10, -4 }, { -52484, 10, -4 }, { -36803, 10, -4 }, { -46999, 10, -4 }, { 27014, 10, -4 }, { 37936, 10, -4 }, { 21833, 10, -4 }, { 29096, 10, -4 }, { 14975, 10, -4 }, { 20006, 10, -4 }, { -16578, 10, -4 }, { 855, 10, -4 }, { -10538, 10, -4 }, { -74203, 10, -4 }, { -7331, 10, -3 }, { -6134, 10, -3 }, { 68891, 10, -4 }, { 7419, 10, -3 }, { 71211, 10, -4 } }, y { { 5668, 10, -4 }, { 6566, 10, -4 }, { -14926, 10, -4 }, { -13386, 10, -4 }, { 5715, 10, -4 }, { -2068, 10, -4 }, { 18553, 10, -4 }, { 18233, 10, -4 }, { -427, 10, -4 }, { 1371, 10, -4 }, { 6853, 10, -4 }, { 139, 10, -2 }, { -5089, 10, -4 }, { 2782, 10, -4 }, { -426, 10, -3 }, { 30219, 10, -4 }, { 28937, 10, -4 }, { -19735, 10, -4 }, { -5468, 10, -4 }, { -1501, 10, -4 }, { -8544, 10, -4 }, { -7164, 10, -4 }, { 439, 10, -3 }, { 8819, 10, -4 }, { -5895, 10, -4 }, { -33986, 10, -4 }, { -17815, 10, -4 }, { -11744, 10, -4 }, { 16161, 10, -4 }, { 6751, 10, -4 }, { 18953, 10, -4 }, { 21733, 10, -4 }, { -4835, 10, -4 }, { -14409, 10, -4 }, { 28242, 10, -4 }, { 32582, 10, -4 }, { 39247, 10, -4 }, { 25096, 10, -4 }, { 35997, 10, -4 }, { 34543, 10, -4 }, { -5463, 10, -4 }, { 3522, 10, -4 }, { -43, 10, -3 }, { -12949, 10, -4 }, { -483, 10, -4 }, { -3429, 10, -4 }, { 989, 10, -3 }, { 19168, 10, -4 }, { 902, 10, -3 }, { 3001, 10, -4 }, { -10532, 10, -4 }, { -12364, 10, -4 }, { 3811, 10, -4 }, { -39375, 10, -4 }, { -3905, 10, -3 }, { -34464, 10, -4 }, { -17997, 10, -4 }, { -17884, 10, -4 }, { -26969, 10, -4 }, { -20221, 10, -4 }, { -3585, 10, -4 }, { -15084, 10, -4 } }, z { { -12, 10, -2 }, { 4943, 10, -4 }, { 6507, 10, -4 }, { 9375, 10, -4 }, { 1848, 10, -4 }, { 2652, 10, -4 }, { -2655, 10, -4 }, { -445, 10, -3 }, { 5403, 10, -4 }, { -1725, 10, -4 }, { -7013, 10, -4 }, { 16727, 10, -4 }, { -7419, 10, -4 }, { 9463, 10, -4 }, { -13428, 10, -4 }, { -5034, 10, -4 }, { -9011, 10, -4 }, { 9675, 10, -4 }, { -20169, 10, -4 }, { 8939, 10, -4 }, { -13951, 10, -4 }, { -2768, 10, -4 }, { 26522, 10, -4 }, { 22172, 10, -4 }, { -25604, 10, -4 }, { 14109, 10, -4 }, { -20581, 10, -4 }, { -3329, 10, -4 }, { -7584, 10, -4 }, { -15917, 10, -4 }, { 2163, 10, -3 }, { 13886, 10, -4 }, { 1212, 10, -4 }, { -6639, 10, -4 }, { -13313, 10, -4 }, { 3887, 10, -4 }, { -7551, 10, -4 }, { -14675, 10, -4 }, { -15625, 10, -4 }, { -428, 10, -4 }, { -28966, 10, -4 }, { -20748, 10, -4 }, { 17619, 10, -4 }, { -23057, 10, -4 }, { 22225, 10, -4 }, { 29855, 10, -4 }, { 35398, 10, -4 }, { 20571, 10, -4 }, { 29926, 10, -4 }, { 26176, 10, -4 }, { -33839, 10, -4 }, { -23495, 10, -4 }, { -29213, 10, -4 }, { 8867, 10, -4 }, { 12041, 10, -4 }, { 24871, 10, -4 }, { -12055, 10, -4 }, { -29753, 10, -4 }, { -20365, 10, -4 }, { -1017, 10, -3 }, { -6739, 10, -4 }, { 6509, 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 "0002B74600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 971377, 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 { 35751, 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 { "10366900 7 18201444666605178802", "10693767 8 18340471293193437231", "10906281 52 18197242337406389780", "11991303 11 16732978782710344307", "12011746 2 18333446526155647530", "12166972 35 18343014527901780841", "12553582 1 18260278438079421168", "12596602 18 14836122122786176494", "13140716 1 18190760793184635248", "13540713 4 17752771496122749025", "13583140 156 15575008281499207473", "13782708 43 18059857208554298622", "13911987 19 17967537878410802135", "14294032 229 17825380779233075709", "14790565 3 18117302296784949012", "15183329 4 15647046036882729021", "15420108 30 17911807873490565873", "16752209 62 18113613439547031096", "16945 1 18261402125930439264", "17349148 13 18342745130219781193", "18222031 100 18409160017662260896", "20028762 73 18342730832252918047", "20600515 1 18337691757894338364", "20775438 99 17620166060586977831", "21130935 74 17346317034707845462", "22393880 68 18338217320579175397", "23402539 116 18410294670606821500", "23559900 14 18336276712721031372", "23569943 247 18055355730293437290", "23576562 1 17386571404639765327", "2838139 119 15574708080650015255", "3633792 109 18337099151133806965", "4340502 62 15841546413968201166", "460360 51 17823987942221831417", "484989 97 17969223520353054131", "5104073 3 16200154244354538083", "563151 248 17559980774294544883", "6086070 43 18128518389008334096" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 5563, 10, -1 }, { 1327, 10, -2 }, { 261, 10, -2 }, { 216, 10, -2 }, { 329, 10, -2 }, { 26, 10, -2 }, { -13, 10, -2 }, { -589, 10, -2 }, { 474, 10, -2 }, { 107, 10, -2 }, { -11, 10, -2 }, { 174, 10, -2 }, { -43, 10, -2 }, { -8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1179754, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3136, 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, 6, 3, 9, 4, 7, 2, 8, 5 } } } } }, 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 0.33", "10 -0.02", "11 0.37", "12 0.37", "14 -0.14", "15 -0.14", "16 0.18", "17 0.18", "18 0.48", "2 -0.84", "20 -0.15", "21 -0.15", "22 -0.14", "24 0.14", "25 0.14", "26 0.14", "28 0.14", "3 -0.57", "4 -0.62", "43 0.15", "44 0.15", "6 0.11", "7 -0.18", "8 -0.33", "9 0.41" } }, { 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 { 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 { "7", "1 1 cation", "1 27 hydrophobe", "3 2 4 9 cation", "3 3 4 18 cation", "5 1 5 6 7 8 rings", "6 10 14 15 20 21 22 rings", "6 3 4 5 6 9 18 rings" } } }, count { heavy-atom 28, 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 } } }