PC-Compounds ::= { { id { id cid 3233623 }, 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 { f, f, f, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 11, 12, 12, 12, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 24, 24, 25, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 23, 23, 23, 10, 15, 30, 10, 13, 11, 13, 19, 28, 26, 27, 10, 11, 16, 17, 13, 14, 18, 20, 23, 19, 31, 32, 21, 33, 22, 34, 24, 35, 26, 25, 36, 22, 37, 38, 25, 39, 40, 41, 28, 29, 42, 43, 44, 45 }, order { single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, 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 }, conformers { { x { { 37445, 10, -4 }, { 17422, 10, -4 }, { 33167, 10, -4 }, { -17093, 10, -4 }, { 5459, 10, -4 }, { 22873, 10, -4 }, { -43713, 10, -4 }, { -55162, 10, -4 }, { 1, 10, -3 }, { -345, 10, -3 }, { 1371, 10, -3 }, { 28122, 10, -4 }, { 18252, 10, -4 }, { 3417, 10, -3 }, { -21424, 10, -4 }, { -9482, 10, -4 }, { 1756, 10, -3 }, { 31753, 10, -4 }, { -3635, 10, -3 }, { 43715, 10, -4 }, { -5356, 10, -4 }, { 818, 10, -3 }, { 30611, 10, -4 }, { 41298, 10, -4 }, { 4728, 10, -3 }, { -41826, 10, -4 }, { -62672, 10, -4 }, { -57048, 10, -4 }, { -77449, 10, -4 }, { -23698, 10, -4 }, { -18674, 10, -4 }, { -16571, 10, -4 }, { -20126, 10, -4 }, { 28095, 10, -4 }, { 27197, 10, -4 }, { 4851, 10, -3 }, { -12651, 10, -4 }, { 11488, 10, -4 }, { 44076, 10, -4 }, { 54713, 10, -4 }, { -35859, 10, -4 }, { -63018, 10, -4 }, { -81356, 10, -4 }, { -82236, 10, -4 }, { -80218, 10, -4 } }, y { { -18727, 10, -4 }, { -1329, 10, -3 }, { 1707, 10, -4 }, { 4383, 10, -4 }, { -1744, 10, -4 }, { 14904, 10, -4 }, { -892, 10, -3 }, { -12925, 10, -4 }, { 21565, 10, -4 }, { 8149, 10, -4 }, { 2454, 10, -3 }, { -7975, 10, -4 }, { 2288, 10, -4 }, { -14621, 10, -4 }, { -9148, 10, -4 }, { 31722, 10, -4 }, { 37861, 10, -4 }, { -11365, 10, -4 }, { -10077, 10, -4 }, { -24523, 10, -4 }, { 44948, 10, -4 }, { 48018, 10, -4 }, { -11319, 10, -4 }, { -21267, 10, -4 }, { -27845, 10, -4 }, { -12033, 10, -4 }, { -11776, 10, -4 }, { -9809, 10, -4 }, { -1272, 10, -3 }, { 11418, 10, -4 }, { -13111, 10, -4 }, { -15562, 10, -4 }, { 29753, 10, -4 }, { 40528, 10, -4 }, { -6344, 10, -4 }, { -29781, 10, -4 }, { 52821, 10, -4 }, { 58317, 10, -4 }, { -23854, 10, -4 }, { -35554, 10, -4 }, { -12948, 10, -4 }, { -8879, 10, -4 }, { -2114, 10, -3 }, { -3494, 10, -4 }, { -14267, 10, -4 } }, z { { -26441, 10, -4 }, { -20125, 10, -4 }, { -20357, 10, -4 }, { 2149, 10, -4 }, { 4879, 10, -4 }, { 4359, 10, -4 }, { 13023, 10, -4 }, { -12266, 10, -4 }, { 153, 10, -3 }, { 2879, 10, -4 }, { 2367, 10, -4 }, { 7631, 10, -4 }, { 5505, 10, -4 }, { -3101, 10, -4 }, { 3435, 10, -4 }, { -553, 10, -4 }, { 1066, 10, -4 }, { 20716, 10, -4 }, { 1874, 10, -4 }, { -778, 10, -4 }, { -182, 10, -3 }, { -1009, 10, -4 }, { -17244, 10, -4 }, { 2304, 10, -3 }, { 12292, 10, -4 }, { -10531, 10, -4 }, { -1134, 10, -4 }, { 11287, 10, -4 }, { -2676, 10, -4 }, { 5284, 10, -4 }, { 13292, 10, -4 }, { -403, 10, -3 }, { -1381, 10, -4 }, { 1661, 10, -4 }, { 29223, 10, -4 }, { -8987, 10, -4 }, { -3462, 10, -4 }, { -1995, 10, -4 }, { 33215, 10, -4 }, { 14104, 10, -4 }, { -19526, 10, -4 }, { 20284, 10, -4 }, { 3125, 10, -4 }, { 753, 10, -4 }, { -13156, 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 "0031575700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 916637, 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 { 45847, 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 { "10411042 1 18336820901276122058", "10622 236 17389091253410295442", "10673678 19 17316776673966908029", "10721379 63 18337117889749195141", "10815517 723 18056492643076448881", "11991303 11 17537438414697124509", "12107183 9 18341056225411289737", "12160290 23 17905906776734594376", "12363563 72 18409445856288743346", "12422481 6 17632286831462260231", "12553582 1 18338245885583942331", "12633046 712 17750256793134834523", "12788726 201 18189912932570985298", "13140716 1 18266733597879616896", "14068700 675 17896592904557634434", "15042514 8 18120933902134048361", "15324884 4 17342072838330234912", "15420108 30 17483938742895102272", "15664445 248 18338807839522019892", "1813 80 18343306950649382195", "18222031 100 18272093790205633723", "1979834 28 17418095420905049287", "20369508 70 18261386780117792363", "20832881 197 18187078443424044835", "2132832 1 18041000575521241988", "21344244 78 18059568127142878633", "21478907 32 18336821975197378529", "22033318 11 18126317228024835321", "23559900 14 17987807448351933047", "25222932 49 18191588768411843178", "3004659 81 17988368160764510687", "3103668 31 18044649794749000765", "3380486 145 17200195241768162152", "34797466 226 15430039877112454519", "376196 1 17541652159745296657", "463206 1 18260260858958445747", "57527585 103 15329029654712091078", "9658208 31 17552362068302956136", "9841814 1 18409167744155114643" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55008, 10, -2 }, { 132, 10, -1 }, { 497, 10, -2 }, { 172, 10, -2 }, { 2681, 10, -2 }, { 871, 10, -2 }, { 62, 10, -2 }, { -161, 10, -1 }, { -23, 10, -2 }, { -377, 10, -2 }, { -31, 10, -2 }, { -219, 10, -2 }, { -147, 10, -2 }, { -54, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1222877, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 295, 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, 48, 74, 69, 67, 42, 71, 10, 13, 44, 32, 3, 73, 12, 20, 70, 46, 56, 54, 18, 2, 30, 65, 40, 47, 60, 19, 58, 43, 68, 41, 29, 51, 36, 37, 4, 55, 15, 6, 50, 49, 59, 21, 45, 9, 26, 31, 33, 5, 38, 35, 34, 63, 22, 17, 23, 16, 25, 52, 14, 53, 24, 72, 11, 39, 8, 28, 61, 66, 7, 57, 64, 62, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.34", "10 0.41", "11 0.31", "13 0.62", "14 -0.14", "15 0.51", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.17", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 1.16", "24 -0.15", "25 -0.15", "26 0.16", "27 0.17", "28 0.16", "29 0.14", "3 -0.34", "30 0.4", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.87", "40 0.15", "41 0.15", "42 0.15", "5 -0.62", "6 -0.62", "7 -0.62", "8 -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 { 5, 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 4 donor", "1 7 acceptor", "1 8 acceptor", "3 4 5 10 cation", "3 5 6 13 cation", "6 12 14 18 20 24 25 rings", "6 5 6 9 10 11 13 rings", "6 7 8 19 26 27 28 rings", "6 9 11 16 17 21 22 rings" } } }, count { heavy-atom 29, 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 3 } } }