PC-Compounds ::= { { id { id cid 65434429 }, 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 }, element { f, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 16, 15, 21, 14, 7, 14, 26, 8, 20, 29, 8, 9, 10, 9, 11, 22, 23, 24, 13, 25, 13, 27, 14, 15, 16, 28, 17, 18, 19, 30, 19, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, double, single, single, 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 }, conformers { { x { { -14779, 10, -4 }, { -33615, 10, -4 }, { -12304, 10, -4 }, { 131, 10, -4 }, { 56134, 10, -4 }, { 36938, 10, -4 }, { 13377, 10, -4 }, { 48186, 10, -4 }, { 23898, 10, -4 }, { 39456, 10, -4 }, { 15895, 10, -4 }, { -23839, 10, -4 }, { 28936, 10, -4 }, { -11639, 10, -4 }, { -3442, 10, -3 }, { -24874, 10, -4 }, { -46038, 10, -4 }, { -36492, 10, -4 }, { -47075, 10, -4 }, { 67041, 10, -4 }, { -44917, 10, -4 }, { 54551, 10, -4 }, { 44269, 10, -4 }, { 2192, 10, -3 }, { 49571, 10, -4 }, { -783, 10, -4 }, { 8298, 10, -4 }, { 3091, 10, -3 }, { 50169, 10, -4 }, { -5466, 10, -3 }, { -37298, 10, -4 }, { -56117, 10, -4 }, { 63344, 10, -4 }, { 72873, 10, -4 }, { 7384, 10, -3 }, { -42541, 10, -4 }, { -46728, 10, -4 }, { -53798, 10, -4 } }, y { { 21883, 10, -4 }, { -16825, 10, -4 }, { -14884, 10, -4 }, { 222, 10, -4 }, { 12298, 10, -4 }, { -2834, 10, -4 }, { -4605, 10, -4 }, { 4146, 10, -4 }, { 1925, 10, -4 }, { -14125, 10, -4 }, { -15895, 10, -4 }, { 2442, 10, -4 }, { -20653, 10, -4 }, { -491, 10, -3 }, { -3757, 10, -4 }, { 1582, 10, -3 }, { 3424, 10, -4 }, { 23001, 10, -4 }, { 16801, 10, -4 }, { 18842, 10, -4 }, { -22317, 10, -4 }, { -3415, 10, -4 }, { 10407, 10, -4 }, { 1074, 10, -3 }, { -17935, 10, -4 }, { 849, 10, -3 }, { -21485, 10, -4 }, { -29443, 10, -4 }, { 19415, 10, -4 }, { -705, 10, -4 }, { 33415, 10, -4 }, { 22403, 10, -4 }, { 25551, 10, -4 }, { 24829, 10, -4 }, { 1152, 10, -3 }, { -32762, 10, -4 }, { -17327, 10, -4 }, { -22415, 10, -4 } }, z { { 12612, 10, -4 }, { -8041, 10, -4 }, { 12782, 10, -4 }, { -172, 10, -4 }, { -1493, 10, -4 }, { -3829, 10, -4 }, { 1219, 10, -4 }, { -10695, 10, -4 }, { -5203, 10, -4 }, { 3967, 10, -4 }, { 9015, 10, -4 }, { 2393, 10, -4 }, { 10391, 10, -4 }, { 5433, 10, -4 }, { -4255, 10, -4 }, { 6204, 10, -4 }, { -7092, 10, -4 }, { 3367, 10, -4 }, { -3279, 10, -4 }, { -8539, 10, -4 }, { -14785, 10, -4 }, { -15481, 10, -4 }, { -1882, 10, -3 }, { -1126, 10, -3 }, { 5112, 10, -4 }, { -6042, 10, -4 }, { 14286, 10, -4 }, { 1646, 10, -3 }, { 273, 10, -3 }, { -12212, 10, -4 }, { 6336, 10, -4 }, { -548, 10, -3 }, { -16363, 10, -4 }, { -1472, 10, -4 }, { -13018, 10, -4 }, { -17057, 10, -4 }, { -24367, 10, -4 }, { -8373, 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 "03E6733D00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 695488, 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 { 35522, 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 { "10595046 47 18410007736768966502", "10912923 1 18409443661665878586", "11089746 13 18334858308245267750", "12107183 9 17545317480207822234", "12236239 1 18334574595311047031", "12616971 3 18114456739169292978", "13167823 11 18337387137017083715", "13631057 29 18191305077395291139", "13675066 3 13117999989792980738", "14251757 5 17987795361934667862", "14528608 73 18410293627562628404", "14739800 52 18341035381813735144", "17834072 33 18411135823125230182", "18335252 98 18113907087241702835", "19427546 20 18410570721809808479", "200 152 18409163325008585895", "20300324 65 18343021090563816305", "20511986 3 18261379027627989444", "20645477 70 16588584184903628754", "20871999 31 18272363188071853343", "21033648 144 17749104487342287718", "21403212 168 9510923465362683535", "22393880 68 18273212015053215772", "23402539 116 18412257324605805687", "23402655 69 18409448050958840174", "235170 7 17060072419172975020", "23557571 272 17275110487975025585", "23559900 14 17701252525867987750", "238078 22 18202844374866626819", "268830 7 17895186650037715178", "2748736 6 18042969960130488732", "2838139 119 18336830892235423500", "300161 21 18259982660877224708", "3472631 163 18268433443040625293", "34797466 226 17632583772806289620", "441001 317 18410579500274776000", "474 4 17894357687348609764", "5104073 3 17749114361587581280", "543368 44 18407762551241924869", "633830 44 17895475795895043219", "67856867 119 18336818707233765986" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4032, 10, -1 }, { 1347, 10, -2 }, { 247, 10, -2 }, { 115, 10, -2 }, { 1215, 10, -2 }, { 15, 10, -2 }, { -5, 10, -2 }, { 558, 10, -2 }, { -496, 10, -2 }, { -79, 10, -2 }, { 18, 10, -2 }, { -27, 10, -2 }, { -28, 10, -2 }, { -241, 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 { 856202, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2259, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 2, 39, 9, 35, 33, 27, 42, 20, 25, 28, 43, 24, 47, 51, 49, 50, 13, 18, 17, 34, 45, 32, 46, 11, 36, 29, 37, 48, 21, 19, 23, 30, 44, 4, 1, 7, 38, 31, 14, 15, 16, 8, 10, 22, 40, 12, 3, 5, 41, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.19", "10 -0.15", "11 -0.15", "12 0.09", "13 -0.15", "14 0.54", "15 0.08", "16 0.19", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.27", "21 0.28", "24 0.15", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.36", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "4 -0.55", "5 -0.9", "6 -0.14", "7 0.12", "8 0.41", "9 -0.15" } }, { 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 { 6, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 12 15 16 17 18 19 rings", "6 6 7 9 10 11 13 rings" } } }, count { heavy-atom 21, 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 2 } } }