PC-Compounds ::= { { id { id cid 56639542 }, 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, 45, 46, 47 }, element { s, o, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 18, 21, 13, 22, 7, 10, 12, 11, 13, 39, 16, 22, 43, 8, 11, 27, 9, 28, 29, 10, 30, 31, 32, 33, 34, 35, 36, 37, 38, 14, 15, 17, 16, 40, 18, 19, 41, 19, 42, 21, 22, 23, 24, 25, 44, 26, 45, 26, 46, 47 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 11, below 27, 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, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 32962, 10, -4 }, { -23487, 10, -4 }, { 47808, 10, -4 }, { -6642, 10, -3 }, { -28957, 10, -4 }, { 26597, 10, -4 }, { -52543, 10, -4 }, { -52717, 10, -4 }, { -67191, 10, -4 }, { -74622, 10, -4 }, { -42332, 10, -4 }, { -69897, 10, -4 }, { -20286, 10, -4 }, { -7224, 10, -4 }, { 3643, 10, -4 }, { 16402, 10, -4 }, { -5543, 10, -4 }, { 17979, 10, -4 }, { 6951, 10, -4 }, { 46444, 10, -4 }, { 44047, 10, -4 }, { 40331, 10, -4 }, { 55538, 10, -4 }, { 50743, 10, -4 }, { 62086, 10, -4 }, { 59688, 10, -4 }, { -50165, 10, -4 }, { -49687, 10, -4 }, { -45984, 10, -4 }, { -68064, 10, -4 }, { -71188, 10, -4 }, { -84833, 10, -4 }, { -75106, 10, -4 }, { -44488, 10, -4 }, { -42419, 10, -4 }, { -64122, 10, -4 }, { -80455, 10, -4 }, { -68182, 10, -4 }, { -25805, 10, -4 }, { 2303, 10, -4 }, { -13767, 10, -4 }, { 7902, 10, -4 }, { 2326, 10, -3 }, { 57578, 10, -4 }, { 49074, 10, -4 }, { 69065, 10, -4 }, { 64791, 10, -4 } }, y { { 13606, 10, -4 }, { -1969, 10, -3 }, { -24855, 10, -4 }, { -2073, 10, -4 }, { 1008, 10, -4 }, { -16516, 10, -4 }, { 28, 10, -3 }, { 15042, 10, -4 }, { 18018, 10, -4 }, { 4927, 10, -4 }, { -2469, 10, -4 }, { -1621, 10, -3 }, { -794, 10, -3 }, { -2852, 10, -4 }, { -11528, 10, -4 }, { -6779, 10, -4 }, { 1067, 10, -3 }, { 6797, 10, -4 }, { 15447, 10, -4 }, { -3706, 10, -4 }, { 949, 10, -3 }, { -15486, 10, -4 }, { -637, 10, -3 }, { 19914, 10, -4 }, { 4062, 10, -4 }, { 17211, 10, -4 }, { -5702, 10, -4 }, { 21639, 10, -4 }, { 16937, 10, -4 }, { 2154, 10, -3 }, { 25837, 10, -4 }, { 6623, 10, -4 }, { -589, 10, -4 }, { 3423, 10, -4 }, { -13039, 10, -4 }, { -21231, 10, -4 }, { -17378, 10, -4 }, { -2147, 10, -3 }, { 10371, 10, -4 }, { -22116, 10, -4 }, { 17754, 10, -4 }, { 25998, 10, -4 }, { -26057, 10, -4 }, { -1658, 10, -3 }, { 30282, 10, -4 }, { 1919, 10, -4 }, { 25367, 10, -4 } }, z { { 16189, 10, -4 }, { 361, 10, -4 }, { 8548, 10, -4 }, { -6035, 10, -4 }, { -855, 10, -3 }, { 7032, 10, -4 }, { -1814, 10, -4 }, { 221, 10, -3 }, { 5968, 10, -4 }, { 3883, 10, -4 }, { -12781, 10, -4 }, { -6824, 10, -4 }, { -2171, 10, -4 }, { 1694, 10, -4 }, { 2736, 10, -4 }, { 6224, 10, -4 }, { 439, 10, -3 }, { 9353, 10, -4 }, { 8318, 10, -4 }, { -878, 10, -4 }, { 3005, 10, -4 }, { 5666, 10, -4 }, { -11243, 10, -4 }, { -3578, 10, -4 }, { -1777, 10, -3 }, { -13935, 10, -4 }, { 7103, 10, -4 }, { -6012, 10, -4 }, { 10642, 10, -4 }, { 16296, 10, -4 }, { -596, 10, -4 }, { 323, 10, -4 }, { 13361, 10, -4 }, { -2177, 10, -3 }, { -15645, 10, -4 }, { -1465, 10, -3 }, { -9515, 10, -4 }, { 2636, 10, -4 }, { -10853, 10, -4 }, { 561, 10, -4 }, { 4064, 10, -4 }, { 10817, 10, -4 }, { 8235, 10, -4 }, { -14389, 10, -4 }, { -73, 10, -3 }, { -25809, 10, -4 }, { -18972, 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 "0360403600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 835579, 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 { 45686, 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 13767931247140942500", "10299344 5 18411138026601637135", "10638233 991 18409449197979255213", "106641 1 8646487389540580388", "10906281 52 18271539615023417915", "11724838 91 10665233670150495352", "11796584 16 15482664714892358750", "12166972 35 17917710245102920161", "12236239 1 18343862208738421641", "12730499 353 17458064842017627370", "12788726 201 17917716746997383200", "13533116 47 18261109621915750842", "13782708 43 15122932033051688965", "13914758 101 12535356675407086627", "13955234 65 17023454249640802626", "14251752 14 17275106120040596029", "14251757 52 17240478092224593413", "14251758 9 16056878031332879637", "14347424 109 11167939148192812758", "14461889 52 13045945715506842449", "14790565 3 18338798910120974721", "14849402 71 18337115661336434193", "14933364 13 18343021095228081225", "15183329 4 17917996062032759185", "15188451 53 12463580547645002868", "15461852 350 17774995792592596517", "15475509 8 18272098187925474045", "1577012 14 18413105053151784617", "19319366 153 17968087608186530298", "19377110 9 13262396686967830969", "20567600 234 12613038318428183748", "21150785 3 18409733984343712669", "21304304 249 10591768679839034932", "21521721 280 17894635842130906763", "22061861 79 13830130585628029417", "22079108 93 14273455894355597512", "221357 26 18131353012090161832", "23081809 10 18410567380040635927", "23522609 53 18339943531864652793", "23559900 14 15338827724538162850", "25147074 1 18270407066612540832", "255183 451 17982739572054424718", "29717793 49 16487256582069359256", "3004659 81 18342738494969938982", "34797466 226 16732707133752857142", "394071 54 17095528434831433276", "397830 11 16371307622154233561", "4073 2 18113902697416101763", "4340502 62 13406792229271511632", "59682541 35 11458431262480346460", "59755656 215 15698005102337500205", "6328613 192 18409452492377173249", "70251023 43 17605549939170721154", "9996256 80 18271801346393957191" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51224, 10, -2 }, { 2072, 10, -2 }, { 21, 10, -1 }, { 127, 10, -2 }, { 2515, 10, -2 }, { 19, 10, -2 }, { -22, 10, -2 }, { -284, 10, -2 }, { -605, 10, -2 }, { -87, 10, -2 }, { 39, 10, -2 }, { -171, 10, -2 }, { -17, 10, -2 }, { -153, 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 { 1099118, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2834, 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 { 3, 61, 53, 24, 10, 81, 64, 21, 70, 66, 17, 40, 18, 63, 80, 11, 79, 37, 60, 55, 91, 83, 45, 16, 78, 71, 54, 26, 86, 72, 65, 1, 35, 29, 13, 76, 19, 90, 74, 56, 4, 48, 9, 89, 27, 52, 2, 87, 43, 22, 44, 88, 92, 39, 49, 68, 23, 38, 46, 36, 59, 33, 77, 15, 30, 7, 101, 82, 57, 99, 41, 47, 93, 14, 98, 32, 96, 100, 95, 69, 34, 20, 85, 5, 8, 51, 25, 75, 84, 62, 31, 73, 42, 6, 50, 67, 28, 58, 12, 97, 94 } } } } }, 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 -0.2", "10 0.27", "11 0.3", "12 0.27", "13 0.54", "14 0.09", "15 -0.15", "16 0.12", "17 -0.15", "18 0.1", "19 -0.15", "2 -0.57", "20 0.09", "21 0.1", "22 0.54", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.57", "39 0.37", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.73", "6 -0.55", "7 0.27" } }, { 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 { 54, 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", "1 4 cation", "1 5 donor", "1 6 donor", "5 4 7 8 9 10 rings", "6 14 15 16 17 18 19 rings", "6 20 21 23 24 25 26 rings", "7 1 6 16 18 20 21 22 rings" } } }, count { heavy-atom 26, 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 4 } } }