PC-Compounds ::= { { id { id cid 5154 }, 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 }, element { o, o, o, o, n, 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 }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 22, 22, 22, 23, 24, 24, 25, 25 }, aid2 { 13, 24, 18, 24, 20, 25, 21, 25, 6, 12, 22, 7, 9, 8, 14, 10, 17, 11, 16, 12, 13, 15, 19, 26, 18, 15, 27, 28, 20, 29, 23, 30, 23, 21, 31, 21, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -44631, 10, -4 }, { -60003, 10, -4 }, { 4992, 10, -3 }, { 59136, 10, -4 }, { -2305, 10, -4 }, { 3506, 10, -4 }, { -5035, 10, -4 }, { -19282, 10, -4 }, { 17763, 10, -4 }, { -24371, 10, -4 }, { 23474, 10, -4 }, { -15497, 10, -4 }, { -38176, 10, -4 }, { 1222, 10, -4 }, { 15109, 10, -4 }, { 26648, 10, -4 }, { -28837, 10, -4 }, { -47019, 10, -4 }, { 37422, 10, -4 }, { 40288, 10, -4 }, { 45535, 10, -4 }, { 4348, 10, -4 }, { -42656, 10, -4 }, { -58417, 10, -4 }, { 6186, 10, -3 }, { -19346, 10, -4 }, { -4592, 10, -4 }, { 19277, 10, -4 }, { 24791, 10, -4 }, { -25587, 10, -4 }, { 4182, 10, -3 }, { 9771, 10, -4 }, { 9674, 10, -4 }, { -268, 10, -3 }, { -49608, 10, -4 }, { -63329, 10, -4 }, { -63325, 10, -4 }, { 67757, 10, -4 }, { 67759, 10, -4 } }, y { { 18357, 10, -4 }, { -135, 10, -4 }, { 18104, 10, -4 }, { -4145, 10, -4 }, { 13017, 10, -4 }, { 834, 10, -4 }, { -10577, 10, -4 }, { -8787, 10, -4 }, { -377, 10, -4 }, { 4388, 10, -4 }, { -1344, 10, -3 }, { 15059, 10, -4 }, { 6328, 10, -4 }, { -23199, 10, -4 }, { -246, 10, -2 }, { 10682, 10, -4 }, { -19429, 10, -4 }, { -4179, 10, -4 }, { -15271, 10, -4 }, { 8486, 10, -4 }, { -4152, 10, -4 }, { 26036, 10, -4 }, { -17196, 10, -4 }, { 14177, 10, -4 }, { 10017, 10, -4 }, { 25218, 10, -4 }, { -32383, 10, -4 }, { -34658, 10, -4 }, { 21186, 10, -4 }, { -29806, 10, -4 }, { -25206, 10, -4 }, { 2715, 10, -3 }, { 27316, 10, -4 }, { 34461, 10, -4 }, { -25515, 10, -4 }, { 18256, 10, -4 }, { 18267, 10, -4 }, { 12482, 10, -4 }, { 12439, 10, -4 } }, z { { -3, 10, -4 }, { 12, 10, -4 }, { -43, 10, -4 }, { 12, 10, -4 }, { -4, 10, -4 }, { -4, 10, -4 }, { -5, 10, -4 }, { -12, 10, -4 }, { -1, 10, -4 }, { -12, 10, -4 }, { 14, 10, -4 }, { -9, 10, -4 }, { -9, 10, -4 }, { 3, 10, -4 }, { 16, 10, -4 }, { -18, 10, -4 }, { -14, 10, -4 }, { -4, 10, -4 }, { 26, 10, -4 }, { -12, 10, -4 }, { 12, 10, -4 }, { 83, 10, -4 }, { -9, 10, -4 }, { 2, 10, -4 }, { -21, 10, -4 }, { -17, 10, -4 }, { 4, 10, -4 }, { 25, 10, -4 }, { -86, 10, -4 }, { -15, 10, -4 }, { 4, 10, -3 }, { 9516, 10, -4 }, { -9385, 10, -4 }, { 206, 10, -4 }, { -5, 10, -4 }, { -8907, 10, -4 }, { 8908, 10, -4 }, { 8883, 10, -4 }, { -8936, 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 "0000142200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1134665, 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 { 51128, 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 18186524323279864105", "10411042 1 17618223244747209527", "10906281 52 18336284382530262978", "10967382 1 18410855425779206790", "1100329 8 18339643472284429128", "11112241 14 16556193886656709624", "11578080 2 16807554090375535631", "12011746 2 18412826888850924340", "12107183 9 17690561883794432083", "12236239 1 18408322185374767150", "12403259 415 18130221674585489008", "12516196 113 18131067143003061865", "12788726 201 17417252014019024481", "12838862 33 18339060649374956321", "13140716 1 18266746955617810049", "13402501 40 18410012143304873448", "13785724 45 17905603299316244026", "14528608 73 18413388747977643518", "14787075 74 18409447007276545018", "14790565 3 18410296951413978956", "15196674 1 18410575089032152582", "15927050 60 17622724645435174972", "1601671 61 18411698789857555088", "1813 80 17022906730945375005", "18608769 82 18336269050515641467", "18681886 176 18341888649158012136", "19591789 44 18267020737727565254", "200 152 18131631183999229155", "20511986 3 18336532872152852551", "20642791 178 18115601472581724669", "21033648 29 18059000804548558098", "21236236 1 18411699924246048239", "21267235 1 18410582794145550279", "21279426 13 18339362946363330118", "21304253 335 18335145279888814645", "21421861 104 17896874357452828050", "21792934 111 18266444439058291824", "23402539 116 18342452673096058414", "23559900 14 18342450486905308121", "23622692 118 17986382511711350703", "3004659 81 18334577928411377508", "335352 9 18410573993762498172", "34797466 226 17346324833603076516", "34934 24 18410852140514431679", "350125 39 18410009919282135796", "3545911 37 18411420604815146143", "3680242 22 18262515888602517322", "4073 2 18041003985604417226", "4214541 1 18410855464845258661", "474229 33 18411136952612062134", "5104073 3 18408604742699210947", "5486654 2 18411704305101919916", "59755656 215 18339367375102736574", "59755656 520 17312820489643980514", "6138700 20 18410013213311068242", "9709674 26 18411424981471898967" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48603, 10, -2 }, { 133, 10, -1 }, { 251, 10, -2 }, { 6, 10, -1 }, { 109, 10, -2 }, { 19, 10, -2 }, { 0, 10, 0 }, { -354, 10, -2 }, { 1, 10, -2 }, { -16, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1142307, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2458, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.36", "12 0.21", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 0.49", "23 -0.15", "24 0.56", "25 0.56", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "35 0.15", "4 -0.36", "5 -0.21", "6 0.36" } }, { 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 { 12, 10, -1 } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 1 2 13 18 24 rings", "5 3 4 20 21 25 rings", "6 5 6 7 8 10 12 rings", "6 6 7 9 11 14 15 rings", "6 8 10 13 17 18 23 rings", "6 9 11 16 19 20 21 rings" } } }, count { heavy-atom 25, 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 } } }