PC-Compounds ::= { { id { id cid 49795684 }, 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 }, element { cl, cl, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 15, 15, 16, 16, 17, 18, 18, 18, 19, 20, 21, 22, 22 }, aid2 { 19, 20, 13, 17, 12, 18, 14, 22, 36, 9, 14, 25, 11, 13, 10, 23, 24, 15, 16, 14, 17, 13, 26, 27, 20, 28, 19, 29, 32, 22, 30, 31, 21, 21, 33, 34, 35 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 62167, 10, -4 }, { 44894, 10, -4 }, { -31345, 10, -4 }, { -50326, 10, -4 }, { 8728, 10, -4 }, { -6731, 10, -3 }, { 6742, 10, -4 }, { -17665, 10, -4 }, { 19325, 10, -4 }, { 30801, 10, -4 }, { -10503, 10, -4 }, { -39076, 10, -4 }, { -28822, 10, -4 }, { 2619, 10, -4 }, { 32301, 10, -4 }, { 40034, 10, -4 }, { -16306, 10, -4 }, { -60377, 10, -4 }, { 50767, 10, -4 }, { 43035, 10, -4 }, { 52268, 10, -4 }, { -71951, 10, -4 }, { 21186, 10, -4 }, { 17898, 10, -4 }, { 1029, 10, -4 }, { -42252, 10, -4 }, { -34833, 10, -4 }, { 25089, 10, -4 }, { 38858, 10, -4 }, { -63865, 10, -4 }, { -5618, 10, -3 }, { -12634, 10, -4 }, { 60641, 10, -4 }, { -79938, 10, -4 }, { -7591, 10, -3 }, { -74935, 10, -4 } }, y { { 16114, 10, -4 }, { -34867, 10, -4 }, { 20421, 10, -4 }, { -4311, 10, -4 }, { 2434, 10, -3 }, { -13592, 10, -4 }, { 1602, 10, -4 }, { 1813, 10, -4 }, { 171, 10, -4 }, { -3027, 10, -4 }, { 13572, 10, -4 }, { -5968, 10, -4 }, { 423, 10, -3 }, { 13736, 10, -4 }, { -15937, 10, -4 }, { 6886, 10, -4 }, { 24719, 10, -4 }, { -13956, 10, -4 }, { 3888, 10, -4 }, { -18934, 10, -4 }, { -9022, 10, -4 }, { -11874, 10, -4 }, { 9353, 10, -4 }, { -786, 10, -3 }, { -6682, 10, -4 }, { -5198, 10, -4 }, { -15969, 10, -4 }, { -23651, 10, -4 }, { 16956, 10, -4 }, { -12907, 10, -4 }, { -23984, 10, -4 }, { 34878, 10, -4 }, { -11361, 10, -4 }, { -19096, 10, -4 }, { -1709, 10, -4 }, { -12194, 10, -4 } }, z { { -643, 10, -3 }, { -10316, 10, -4 }, { -13675, 10, -4 }, { -3077, 10, -4 }, { 7041, 10, -4 }, { 17117, 10, -4 }, { 11014, 10, -4 }, { -2064, 10, -4 }, { 18352, 10, -4 }, { 9375, 10, -4 }, { -96, 10, -3 }, { -11687, 10, -4 }, { -8582, 10, -4 }, { 6003, 10, -4 }, { 4312, 10, -4 }, { 6048, 10, -4 }, { -6639, 10, -4 }, { -5794, 10, -4 }, { -234, 10, -3 }, { -4078, 10, -4 }, { -7403, 10, -4 }, { 3782, 10, -4 }, { 24046, 10, -4 }, { 25675, 10, -4 }, { 9604, 10, -4 }, { -22158, 10, -4 }, { -10178, 10, -4 }, { 692, 10, -3 }, { 9987, 10, -4 }, { -16125, 10, -4 }, { -4376, 10, -4 }, { -7031, 10, -4 }, { -13943, 10, -4 }, { 1854, 10, -4 }, { 2899, 10, -4 }, { 22988, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D26400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 323172, 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 { 40601, 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 { "11089746 13 8935004767342502409", "11186622 174 9150909268751393368", "11374522 165 14619405001002299995", "12107183 9 9583529707044450020", "12633257 1 15194987367282931220", "12730499 353 18342454868409649184", "13103583 49 16487251101907172479", "13673619 4 18272650138614927673", "13955234 65 17773862259679659904", "14251732 14 17603865607283424281", "14251758 9 13901908895027583409", "14251764 30 18341895182204442555", "14347424 109 11024110924288497854", "14617045 38 18273214226777075502", "14951699 99 10879407544330987394", "15142383 8 12031792461788275562", "15537594 2 17846770828193050334", "17492 89 18197215846106312262", "18335252 98 18408326600675052406", "193927 3 18333725828295696249", "20157964 124 11602815787517380352", "20567600 254 11455900144132486011", "21315763 76 11530477818040743559", "21315764 268 9439404622736572958", "21403212 168 10519717656668358484", "21774942 28 11747751211732346023", "22765269 38 8646766690720740691", "22950370 63 18272368650737477809", "23559900 14 17982715399713555760", "2767999 5 10015588315916815987", "2838139 119 8430325632270533615", "312425 54 17060048294373405807", "33382 64 18130787845627355274", "34797466 226 17894352197963525102", "3737641 26 18271527477356454423", "4058900 60 17402887827090990689", "4325135 7 18114460145452703620", "4371632 12 14853612161222446663", "439807 62 18338233756543706806", "445580 126 11095901375829888831", "46194498 28 18113897191099106308", "5104073 3 17987788606145523568", "5207 217 16805602602832545560", "53917941 68 9871743582237875673", "54039377 194 17987522524939101150", "6371009 1 11025786600608787662", "7918774 8 18261121785590154827", "8217 86 18040154041730499507", "8509985 295 10665229246439597822" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43277, 10, -2 }, { 1753, 10, -2 }, { 289, 10, -2 }, { 137, 10, -2 }, { 1708, 10, -2 }, { 75, 10, -2 }, { 3, 10, -1 }, { 985, 10, -2 }, { -133, 10, -2 }, { -174, 10, -2 }, { -89, 10, -2 }, { 43, 10, -2 }, { 1, 10, -1 }, { 185, 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 { 871546, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2567, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 64, 68, 55, 16, 50, 13, 61, 73, 89, 80, 66, 56, 53, 36, 18, 22, 44, 2, 9, 45, 76, 78, 75, 70, 43, 54, 40, 79, 38, 81, 10, 3, 60, 34, 67, 62, 77, 86, 30, 37, 48, 24, 88, 20, 52, 32, 87, 7, 5, 41, 74, 42, 57, 82, 11, 84, 6, 28, 15, 49, 65, 35, 12, 8, 69, 27, 51, 46, 63, 71, 31, 26, 72, 39, 47, 29, 17, 4, 85, 21, 33, 59, 23, 14, 25, 83, 19, 58 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 -0.14", "11 0.14", "12 0.46", "13 0.2", "14 0.72", "15 -0.15", "16 -0.15", "17 -0.11", "18 0.28", "19 0.18", "2 -0.18", "20 0.18", "21 -0.15", "22 0.28", "25 0.37", "28 0.15", "29 0.15", "3 -0.08", "32 0.15", "33 0.15", "36 0.4", "4 -0.56", "5 -0.57", "6 -0.68", "7 -0.73", "8 -0.57", "9 0.44" } }, { 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 { 8, 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 3 8 11 13 17 rings", "6 10 15 16 19 20 21 rings" } } }, count { heavy-atom 22, 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 } } }