PC-Compounds ::= { { id { id cid 51561722 }, 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 }, element { br, s, 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, h, h, h }, charge { { aid 5, value -1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 19, 10, 13, 18, 25, 16, 27, 24, 24, 10, 14, 10, 11, 12, 11, 15, 17, 28, 24, 29, 30, 14, 20, 21, 16, 31, 18, 19, 32, 19, 22, 33, 23, 34, 23, 35, 36, 26, 37, 38, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 10, lbottom 12, right 11, rtop 28, rbottom 9, parity opposite, 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, 43, 44 }, conformers { { x { { 4229, 10, -3 }, { -31703, 10, -4 }, { 54254, 10, -4 }, { 40828, 10, -4 }, { -13242, 10, -4 }, { 931, 10, -3 }, { -33005, 10, -4 }, { -10632, 10, -4 }, { 12929, 10, -4 }, { -24707, 10, -4 }, { -1688, 10, -4 }, { -4473, 10, -4 }, { -4736, 10, -3 }, { -46038, 10, -4 }, { 20092, 10, -4 }, { 33967, 10, -4 }, { 1964, 10, -3 }, { 40678, 10, -4 }, { 33514, 10, -4 }, { -59909, 10, -4 }, { -57704, 10, -4 }, { -71295, 10, -4 }, { -70229, 10, -4 }, { -2631, 10, -4 }, { 59399, 10, -4 }, { 74524, 10, -4 }, { 33188, 10, -4 }, { -5075, 10, -4 }, { -11164, 10, -4 }, { 4927, 10, -4 }, { 14344, 10, -4 }, { 14024, 10, -4 }, { -60816, 10, -4 }, { -56987, 10, -4 }, { -81105, 10, -4 }, { -79195, 10, -4 }, { 55788, 10, -4 }, { 56061, 10, -4 }, { 78057, 10, -4 }, { 78295, 10, -4 }, { 78817, 10, -4 }, { 28136, 10, -4 }, { 26279, 10, -4 }, { 40243, 10, -4 } }, y { { -23942, 10, -4 }, { 244, 10, -4 }, { 1574, 10, -4 }, { 23925, 10, -4 }, { -26719, 10, -4 }, { -24242, 10, -4 }, { 2746, 10, -4 }, { 503, 10, -4 }, { 3855, 10, -4 }, { 1281, 10, -4 }, { 4733, 10, -4 }, { -5122, 10, -4 }, { 1879, 10, -4 }, { 3108, 10, -4 }, { 14391, 10, -4 }, { 13562, 10, -4 }, { -7512, 10, -4 }, { 2195, 10, -4 }, { -8342, 10, -4 }, { 206, 10, -3 }, { 4569, 10, -4 }, { 3518, 10, -4 }, { 4758, 10, -4 }, { -20186, 10, -4 }, { -4025, 10, -4 }, { -3973, 10, -4 }, { 3516, 10, -3 }, { 917, 10, -3 }, { -337, 10, -3 }, { -253, 10, -4 }, { 22976, 10, -4 }, { -15705, 10, -4 }, { 1097, 10, -4 }, { 5545, 10, -4 }, { 3683, 10, -4 }, { 5883, 10, -4 }, { -14283, 10, -4 }, { 195, 10, -3 }, { -9819, 10, -4 }, { 6221, 10, -4 }, { -8158, 10, -4 }, { 40093, 10, -4 }, { 32475, 10, -4 }, { 42427, 10, -4 } }, z { { -1718, 10, -3 }, { -15662, 10, -4 }, { -4027, 10, -4 }, { 4839, 10, -4 }, { 10131, 10, -4 }, { 13032, 10, -4 }, { 9975, 10, -4 }, { 92, 10, -3 }, { -7587, 10, -4 }, { -88, 10, -4 }, { -8789, 10, -4 }, { 13874, 10, -4 }, { -8628, 10, -4 }, { 5236, 10, -4 }, { -1912, 10, -4 }, { -745, 10, -4 }, { -12095, 10, -4 }, { -5253, 10, -4 }, { -10928, 10, -4 }, { -14926, 10, -4 }, { 13051, 10, -4 }, { -6961, 10, -4 }, { 6848, 10, -4 }, { 12235, 10, -4 }, { 8029, 10, -4 }, { 7429, 10, -4 }, { 918, 10, -3 }, { -18111, 10, -4 }, { 22393, 10, -4 }, { 1665, 10, -3 }, { 1416, 10, -4 }, { -16543, 10, -4 }, { -25701, 10, -4 }, { 23847, 10, -4 }, { -11636, 10, -4 }, { 12882, 10, -4 }, { 9337, 10, -4 }, { 16593, 10, -4 }, { -113, 10, -3 }, { 6097, 10, -4 }, { 16575, 10, -4 }, { 806, 10, -4 }, { 17245, 10, -4 }, { 13345, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0312C4FA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 899994, 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 { 50878, 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 { "10162869 55 17988913496951615141", "10595046 47 17703791448909344261", "11135609 127 17418082252604060305", "11488393 25 17824259289888055715", "11578080 2 18044382866456885600", "11646440 116 18260275148493486685", "12107698 1 18202001005971649945", "12166972 35 15985112894708662520", "12236239 1 16774080652589033572", "12403259 415 17967808362402905797", "12516196 113 11239997858742557979", "12633257 1 18408323307184080112", "13533116 47 18272939284608827438", "1361 2 18131074784040480494", "14170010 4 18202003214248835436", "15183329 4 17346605175236104109", "15849732 13 16225767419790428990", "20157964 124 18130790083305452924", "20511986 3 17060049307462941975", "21033648 29 17968362529037768437", "21033650 10 15624570958575942561", "21781051 124 16805906025303350315", "22224240 67 17989198258084643838", "22956985 138 15938077887031652139", "23522609 53 16629423479102548993", "23536379 177 17632300047461452813", "23559900 14 18339085998947073136", "23569914 152 17112105467286238495", "23569943 247 17840601300962751078", "2838139 119 18343018904679079501", "3004659 81 16702030742110474396", "335352 9 18259985985720098974", "4073 2 18341614883711252047", "4093350 32 17988927712766285423", "4340502 62 18334013895467146023", "465052 167 15502670311996176905", "495365 180 18130222770134640400", "5104073 3 18268428108479662538", "5385378 56 17822292319499121379", "54039377 194 11458961176210738504", "59755656 215 17749390330437582839", "59755656 520 18261387880114950591", "6669772 16 18334858277437860958", "67856867 119 17560513001428967216" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53698, 10, -2 }, { 1783, 10, -2 }, { 231, 10, -2 }, { 157, 10, -2 }, { 1008, 10, -2 }, { 7, 10, -1 }, { -6, 10, -2 }, { 226, 10, -2 }, { -4, 10, -2 }, { -409, 10, -2 }, { -46, 10, -2 }, { 63, 10, -2 }, { -7, 10, -1 }, { 72, 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 { 1130651, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3089, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 48, 40, 84, 22, 36, 72, 15, 64, 69, 76, 25, 35, 68, 83, 41, 44, 13, 14, 30, 57, 85, 16, 53, 42, 38, 65, 18, 81, 49, 43, 34, 29, 31, 60, 74, 63, 32, 4, 52, 78, 54, 75, 19, 70, 27, 62, 50, 46, 80, 24, 37, 55, 12, 6, 82, 10, 11, 8, 21, 47, 20, 67, 17, 26, 9, 56, 51, 59, 5, 58, 39, 28, 3, 66, 79, 71, 45, 77, 1, 7, 33, 73, 61, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.11", "10 0.33", "11 -0.18", "12 0.03", "13 0.04", "14 0.23", "15 -0.15", "16 0.08", "17 -0.15", "18 0.08", "19 0.11", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.91", "25 0.28", "27 0.28", "28 0.15", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.36", "5 -0.9", "6 -0.9", "7 -0.57", "8 -0.09", "9 0.03" } }, { 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 { 7, 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 { "10", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 5 6 24 anion", "5 2 7 10 13 14 rings", "6 13 14 20 21 22 23 rings", "6 9 15 16 17 18 19 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }