PC-Compounds ::= { { id { id cid 69367168 }, 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 }, element { cl, o, o, n, n, n, n, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 21, 15, 24, 19, 25, 8, 10, 11, 12, 12, 13, 8, 20, 14, 20, 9, 13, 14, 16, 17, 26, 27, 28, 29, 15, 18, 19, 21, 30, 22, 31, 19, 32, 33, 23, 23, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 8, top 10, bottom 11, below 12, parity any, type tetrahedral } }, 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 }, conformers { { x { { -35448, 10, -4 }, { 31587, 10, -4 }, { 47102, 10, -4 }, { -13151, 10, -4 }, { 5647, 10, -4 }, { -966, 10, -3 }, { 11318, 10, -4 }, { -4547, 10, -4 }, { 8381, 10, -4 }, { -25514, 10, -4 }, { -17022, 10, -4 }, { -6471, 10, -4 }, { 13389, 10, -4 }, { 16168, 10, -4 }, { 26461, 10, -4 }, { -24738, 10, -4 }, { -37953, 10, -4 }, { 29149, 10, -4 }, { 34325, 10, -4 }, { -135, 10, -3 }, { -364, 10, -2 }, { -49615, 10, -4 }, { -48839, 10, -4 }, { 29786, 10, -4 }, { 57395, 10, -4 }, { -7699, 10, -4 }, { -22132, 10, -4 }, { -22763, 10, -4 }, { -1239, 10, -3 }, { -15099, 10, -4 }, { -3959, 10, -3 }, { 35418, 10, -4 }, { -5248, 10, -4 }, { -59309, 10, -4 }, { -58009, 10, -4 }, { 34249, 10, -4 }, { 34809, 10, -4 }, { 19145, 10, -4 }, { 57734, 10, -4 }, { 55831, 10, -4 }, { 66969, 10, -4 } }, y { { -18478, 10, -4 }, { -20797, 10, -4 }, { -3465, 10, -4 }, { 2005, 10, -4 }, { -14267, 10, -4 }, { 23028, 10, -4 }, { 27803, 10, -4 }, { 1119, 10, -3 }, { 7113, 10, -4 }, { -1199, 10, -4 }, { 9153, 10, -4 }, { -1105, 10, -3 }, { -5267, 10, -4 }, { 15985, 10, -4 }, { -8806, 10, -4 }, { -7579, 10, -4 }, { 2155, 10, -4 }, { 12144, 10, -4 }, { -122, 10, -4 }, { 30681, 10, -4 }, { -10608, 10, -4 }, { -872, 10, -4 }, { -7255, 10, -4 }, { -31862, 10, -4 }, { 368, 10, -4 }, { 11539, 10, -4 }, { 18622, 10, -4 }, { 2463, 10, -4 }, { -18303, 10, -4 }, { -10283, 10, -4 }, { 7072, 10, -4 }, { 18813, 10, -4 }, { 40209, 10, -4 }, { 1727, 10, -4 }, { -9553, 10, -4 }, { -40695, 10, -4 }, { -30035, 10, -4 }, { -33801, 10, -4 }, { 1126, 10, -3 }, { -4293, 10, -4 }, { -3063, 10, -4 } }, z { { -29347, 10, -4 }, { 6282, 10, -4 }, { -859, 10, -3 }, { 12801, 10, -4 }, { 13099, 10, -4 }, { 397, 10, -4 }, { -10393, 10, -4 }, { 4473, 10, -4 }, { 1384, 10, -4 }, { 5338, 10, -4 }, { 25595, 10, -4 }, { 16329, 10, -4 }, { 5648, 10, -4 }, { -6251, 10, -4 }, { 2268, 10, -4 }, { -7041, 10, -4 }, { 10689, 10, -4 }, { -9437, 10, -4 }, { -5241, 10, -4 }, { -6856, 10, -4 }, { -14072, 10, -4 }, { 3659, 10, -4 }, { -8721, 10, -4 }, { -2521, 10, -4 }, { 508, 10, -4 }, { 3088, 10, -3 }, { 23487, 10, -4 }, { 32118, 10, -4 }, { 22195, 10, -4 }, { -11292, 10, -4 }, { 20201, 10, -4 }, { -15334, 10, -4 }, { -10224, 10, -4 }, { 7814, 10, -4 }, { -14084, 10, -4 }, { 2128, 10, -4 }, { -12073, 10, -4 }, { -4198, 10, -4 }, { 1545, 10, -4 }, { 10287, 10, -4 }, { -3508, 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 "0422758000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1094348, 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 { 45969, 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 { "10906281 52 18115611312831723816", "11578080 2 18058144190517928377", "11796584 16 17346882264855832223", "12236239 1 18201727257956933985", "12422481 6 17838924546220022377", "12553582 1 18408600361869439414", "13009979 54 17917433193731066007", "13140716 1 18044678605198971080", "13911987 19 17750253507284632758", "14251757 17 17023173903839342599", "14294032 229 17488472867841931449", "14787075 74 18059573654940049760", "15163728 17 14418958584849384183", "16945 1 18115893887277656616", "17349148 13 18187079555715040152", "17357779 13 18040999522790297148", "1813 80 18341338794760518351", "18186145 218 17677043663683715969", "200 152 18410295808910239864", "20511986 3 18060410343974626877", "20600515 1 16056333820406154249", "20626108 58 17559944601594122711", "20645477 70 18041571324892705432", "21285901 2 17676485021165703358", "21452121 71 17703505609765540265", "221357 26 18113610188921238333", "2334 1 17613185239723717144", "23402539 116 18408042896821285736", "23419403 2 14572016152027375064", "23557571 272 15482402958131674561", "23559900 14 18115315608813179252", "238 59 17752462494806224367", "25 1 17748823042556390009", "2748010 2 17684113626592951432", "3009799 131 17894623786474529524", "3323516 105 17895194467379230403", "46194498 28 17458907170987823535", "463206 1 18412544344470133278", "57527295 17 17677590048143358207", "602551 16 16630533942063219407", "6913067 236 18339063948700676090", "7164475 11 18191864527002412284", "7808743 9 14273999010646029351", "9981440 41 17117750896184777993" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4847, 10, -1 }, { 935, 10, -2 }, { 269, 10, -2 }, { 187, 10, -2 }, { 124, 10, -2 }, { 2, 10, -1 }, { -7, 10, -2 }, { -409, 10, -2 }, { -25, 10, -1 }, { 123, 10, -2 }, { -96, 10, -2 }, { -186, 10, -2 }, { -34, 10, -2 }, { -207, 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 { 1068895, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2623, 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, 7, 18, 20, 5, 3, 13, 15, 8, 6, 21, 22, 2, 4, 9, 11, 17, 14, 19, 16, 10, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.18", "10 0.36", "11 0.5", "12 0.79", "13 0.18", "14 0.31", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 0.47", "21 0.18", "22 -0.15", "23 -0.15", "24 0.28", "25 0.28", "29 0.06", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.63", "5 -0.63", "6 -0.62", "7 -0.62", "8 0.67" } }, { 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 { 32, 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 { "9", "1 2 acceptor", "1 3 acceptor", "3 4 5 12 cation", "3 4 6 8 cation", "3 6 7 20 cation", "6 10 16 17 21 22 23 rings", "6 4 5 8 9 12 13 rings", "6 6 7 8 9 14 20 rings", "6 9 13 14 15 18 19 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }