PC-Compound ::= { id { id cid 326917 }, 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 }, element { s, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 2, 8, 4, 5, 8, 6, 25, 26, 7, 27, 28, 10, 12, 11, 13, 9, 14, 15, 16, 29, 17, 30, 18, 31, 19, 32, 22, 33, 23, 34, 20, 35, 21, 36, 20, 37, 21, 38, 39, 40, 24, 41, 24, 42, 43 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -1893, 10, -4 }, { -496, 10, -3 }, { -992, 10, -4 }, { -9666, 10, -4 }, { 6542, 10, -4 }, { -23366, 10, -4 }, { 19659, 10, -4 }, { 133, 10, -4 }, { 3188, 10, -4 }, { -33357, 10, -4 }, { 25059, 10, -4 }, { -25813, 10, -4 }, { 26164, 10, -4 }, { -7214, 10, -4 }, { 16411, 10, -4 }, { -46052, 10, -4 }, { 37209, 10, -4 }, { -38506, 10, -4 }, { 38314, 10, -4 }, { -48625, 10, -4 }, { 43835, 10, -4 }, { -4318, 10, -4 }, { 19308, 10, -4 }, { 8943, 10, -4 }, { -10887, 10, -4 }, { -4954, 10, -4 }, { 8708, 10, -4 }, { 463, 10, -4 }, { -31499, 10, -4 }, { 19983, 10, -4 }, { -18105, 10, -4 }, { 22399, 10, -4 }, { -17572, 10, -4 }, { 246, 10, -2 }, { -53934, 10, -4 }, { 41511, 10, -4 }, { -40523, 10, -4 }, { 43487, 10, -4 }, { -58511, 10, -4 }, { 53297, 10, -4 }, { -12389, 10, -4 }, { 29633, 10, -4 }, { 11198, 10, -4 } }, y { { -1101, 10, -3 }, { 1587, 10, -4 }, { 3121, 10, -4 }, { 13955, 10, -4 }, { 6368, 10, -4 }, { 13242, 10, -4 }, { 13048, 10, -4 }, { -9199, 10, -4 }, { -2127, 10, -3 }, { 5967, 10, -4 }, { 2212, 10, -3 }, { 19873, 10, -4 }, { 10041, 10, -4 }, { -2878, 10, -3 }, { -24898, 10, -4 }, { 5311, 10, -4 }, { 28313, 10, -4 }, { 19216, 10, -4 }, { 16232, 10, -4 }, { 11935, 10, -4 }, { 25368, 10, -4 }, { -40215, 10, -4 }, { -36334, 10, -4 }, { -43991, 10, -4 }, { 14606, 10, -4 }, { 23537, 10, -4 }, { -2696, 10, -4 }, { 12711, 10, -4 }, { 785, 10, -4 }, { 24469, 10, -4 }, { 25726, 10, -4 }, { 3023, 10, -4 }, { -25899, 10, -4 }, { -19136, 10, -4 }, { -352, 10, -4 }, { 35423, 10, -4 }, { 24405, 10, -4 }, { 13935, 10, -4 }, { 11433, 10, -4 }, { 30185, 10, -4 }, { -46174, 10, -4 }, { -3929, 10, -3 }, { -52897, 10, -4 } }, z { { -2613, 10, -3 }, { -33478, 10, -4 }, { -3314, 10, -4 }, { -7984, 10, -4 }, { 881, 10, -3 }, { -178, 10, -3 }, { 5643, 10, -4 }, { -9873, 10, -4 }, { -2018, 10, -4 }, { -8094, 10, -4 }, { 14651, 10, -4 }, { 10163, 10, -4 }, { -6243, 10, -4 }, { 3224, 10, -4 }, { -8, 10, -4 }, { -2349, 10, -4 }, { 11715, 10, -4 }, { 1591, 10, -3 }, { -9178, 10, -4 }, { 9652, 10, -4 }, { -2, 10, -2 }, { 1067, 10, -3 }, { 7437, 10, -4 }, { 12776, 10, -4 }, { -18717, 10, -4 }, { -5392, 10, -4 }, { 14534, 10, -4 }, { 15318, 10, -4 }, { -17452, 10, -4 }, { 23964, 10, -4 }, { 15086, 10, -4 }, { -13548, 10, -4 }, { 1652, 10, -4 }, { -4182, 10, -4 }, { -7225, 10, -4 }, { 18708, 10, -4 }, { 25235, 10, -4 }, { -18449, 10, -4 }, { 1412, 10, -3 }, { -2484, 10, -4 }, { 14831, 10, -4 }, { 9055, 10, -4 }, { 18568, 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 "0004FD0500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 876455, 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 { 15223, 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 { "10165383 225 18188508907972673196", "10764073 3 17338209372949618610", "107951 10 18340217396295718308", "1100329 8 18339081489142053658", "12160290 23 17835493279213489732", "12532896 13 18269550701467681440", "12549972 3 17772749610063358656", "12553582 1 17547856252925913799", "12788726 201 17764856284047232530", "13140716 1 18409445882021714834", "133893 2 17906695212370387086", "13533116 47 18266463110288663633", "13583140 156 18120367654009480893", "14787075 74 18120386354039085702", "14863182 85 18041582294418456011", "14955137 171 17843683257950947278", "15475509 35 17755900470619907569", "17980427 23 17197108788085557621", "18785283 64 18261392205046329674", "20600515 1 11364534042946225574", "21421861 104 17838358288672453585", "21524375 3 18273495680231502644", "21796203 349 17617692889247428867", "2255824 54 18196374723562665723", "22956985 138 18043244648051192699", "23419403 2 17196065587388624886", "23558518 356 18126561460379778428", "23559900 14 17899407593920716533", "23845131 108 18336263526633564011", "266924 78 18048000083069620278", "298252 57 17131835386542983596", "3380486 145 16254737678476176612", "3380486 77 16393538260777163040", "3759504 43 18266178512169257736", "394222 165 18131071489514974089", "404807 14 14901751800233759382", "4058900 60 18339658762242006913", "458136 41 18336553737167507561", "469060 322 16229115569745654392", "59755656 520 18336824307792284136", "633830 44 18131071541060505741", "6442390 28 18337116777346715304", "7097593 13 17836086667753144713", "81228 2 17838036466498585580", "9841814 1 17766577758853604025", "9981440 41 16195051643256315904", "9999458 23 18337116657172001230" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 48691, 10, -2 }, { 726, 10, -2 }, { 52, 10, -1 }, { 198, 10, -2 }, { 399, 10, -2 }, { 693, 10, -2 }, { -159, 10, -2 }, { -891, 10, -2 }, { 19, 10, -1 }, { -364, 10, -2 }, { 304, 10, -2 }, { 31, 10, -2 }, { 15, 10, -2 }, { -52, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1039084, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2699, 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 "2012.02.08" }, value ivec { 1, 74, 59, 75, 18, 56, 35, 71, 60, 66, 76, 22, 53, 77, 61, 24, 69, 82, 52, 70, 39, 79, 14, 2, 12, 65, 62, 21, 58, 63, 23, 73, 68, 81, 25, 20, 11, 19, 8, 78, 57, 10, 49, 41, 6, 4, 15, 16, 17, 72, 44, 50, 55, 48, 26, 13, 67, 80, 38, 27, 54, 5, 47, 51, 29, 3, 37, 7, 33, 28, 30, 43, 9, 36, 64, 32, 46, 34, 31, 45, 40, 42 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "39", "1 0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.5", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "29 0.15", "3 -0.66", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.44", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 0.44", "6 -0.14", "7 -0.14", "8 0.29", "9 0.09" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "3", "6 6 10 12 16 18 20 rings", "6 7 11 13 17 19 21 rings", "6 9 14 15 22 23 24 rings" } } }, count { heavy-atom 24, 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 } }