PC-Compounds ::= { { id { id cid 34903266 }, 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 }, element { cl, s, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 14, 7, 8, 6, 8, 21, 22, 7, 10, 11, 9, 13, 21, 14, 23, 15, 24, 13, 16, 17, 25, 15, 26, 18, 27, 19, 28, 20, 29, 20, 30, 22 }, order { single, single, single, single, double, triple, triple, double, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 9, ltop 8, lbottom 21, right 13, rtop 25, rbottom 12, 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 }, conformers { { x { { 70477, 10, -4 }, { 21624, 10, -4 }, { 20024, 10, -4 }, { -12964, 10, -4 }, { -78065, 10, -4 }, { 33528, 10, -4 }, { 36407, 10, -4 }, { 12904, 10, -4 }, { -1212, 10, -4 }, { 44253, 10, -4 }, { 49604, 10, -4 }, { -24386, 10, -4 }, { -9717, 10, -4 }, { 57415, 10, -4 }, { 60033, 10, -4 }, { -31327, 10, -4 }, { -31365, 10, -4 }, { -45246, 10, -4 }, { -45284, 10, -4 }, { -52226, 10, -4 }, { -7993, 10, -4 }, { -66483, 10, -4 }, { 42164, 10, -4 }, { 51722, 10, -4 }, { -571, 10, -3 }, { 70276, 10, -4 }, { -26025, 10, -4 }, { -26095, 10, -4 }, { -50515, 10, -4 }, { -50584, 10, -4 } }, y { { 20181, 10, -4 }, { -18077, 10, -4 }, { 7666, 10, -4 }, { -27441, 10, -4 }, { 2474, 10, -4 }, { 448, 10, -3 }, { -9201, 10, -4 }, { -3362, 10, -4 }, { -4023, 10, -4 }, { 13663, 10, -4 }, { -14001, 10, -4 }, { 5938, 10, -4 }, { 6888, 10, -4 }, { 8954, 10, -4 }, { -4703, 10, -4 }, { 5642, 10, -4 }, { 5335, 10, -4 }, { 4744, 10, -4 }, { 4436, 10, -4 }, { 4139, 10, -4 }, { -16954, 10, -4 }, { 322, 10, -3 }, { 24329, 10, -4 }, { -24649, 10, -4 }, { 16995, 10, -4 }, { -8362, 10, -4 }, { 6111, 10, -4 }, { 5562, 10, -4 }, { 4524, 10, -4 }, { 3975, 10, -4 } }, z { { 31, 10, -4 }, { -71, 10, -4 }, { 84, 10, -4 }, { -44, 10, -4 }, { -78, 10, -4 }, { 32, 10, -4 }, { -53, 10, -4 }, { 36, 10, -4 }, { 67, 10, -4 }, { 59, 10, -4 }, { -112, 10, -4 }, { 49, 10, -4 }, { 86, 10, -4 }, { 0, 10, 0 }, { -85, 10, -4 }, { -12048, 10, -4 }, { 12111, 10, -4 }, { -12081, 10, -4 }, { 12077, 10, -4 }, { -18, 10, -4 }, { 6, 10, -4 }, { -52, 10, -4 }, { 125, 10, -4 }, { -178, 10, -4 }, { 99, 10, -4 }, { -131, 10, -4 }, { -2153, 10, -3 }, { 2162, 10, -3 }, { -2159, 10, -3 }, { 21562, 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 "021494E200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 54495, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30519, 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 17821727269570565760", "10299344 5 17846497032802259983", "10411042 1 17978510829191379470", "10595046 47 18131632261814415825", "106641 1 18260833735070780737", "11315181 36 18273498984047426785", "12236239 1 17918275320969777985", "12403259 415 18114740438859747005", "12516196 113 18335138687235736933", "12730499 353 18333733490290856370", "12916748 109 18411419475507902636", "13533116 47 18060417972342933642", "13583140 156 17385725798318955961", "14170010 4 18333450954462517996", "15183329 4 16200436870503465380", "15849732 13 18040436598458778991", "18006028 8 8574713498934548943", "18335252 98 18340210786341568979", "19489759 90 16081089260307336101", "20157964 124 18410293601718886890", "20281389 69 18187361034876162516", "20645477 56 18260824929992308420", "21033648 144 18270105933460090652", "21033648 29 18187629302401560020", "21033650 10 16629150722461075392", "21150785 3 15339120165426314112", "21236236 1 18340204202246563423", "21267235 1 18340208484428677622", "21521721 280 18411985758556393115", "220451 1 16917065551195975231", "22224240 67 18260548922915309843", "23198884 109 16917072165366495836", "23402539 116 18060135414496290253", "23536379 177 16272210760513442902", "23559900 14 18200868591210946632", "29717793 49 17489875921565494708", "300161 21 18410852196812820952", "335352 9 18412549795869932150", "34797466 226 14549015507536694616", "3545911 37 18409449198342745228", "4073 2 18114467854850798794", "4325135 7 18131632274873527645", "4340502 62 17022903428084174594", "5104073 3 18336541729383207242", "542803 24 17560801022162261408", "5758199 1 18342461435119252251", "59682541 35 18040721406942079865", "59755656 520 18411412926078889663" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44353, 10, -2 }, { 1866, 10, -2 }, { 18, 10, -1 }, { 88, 10, -2 }, { 492, 10, -2 }, { 84, 10, -2 }, { 0, 10, 0 }, { -743, 10, -2 }, { -4, 10, -2 }, { -23, 10, -1 }, { -1, 10, -2 }, { 102, 10, -2 }, { -14, 10, -2 }, { 2, 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 { 95461, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 245, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 2, 5, 3 } } } } }, 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 -0.18", "10 -0.15", "11 -0.15", "12 0.03", "13 -0.18", "14 0.18", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 0.07", "21 0.49", "22 0.48", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.56", "5 -0.56", "6 0.23", "7 0.04", "8 0.33", "9 0.11" } }, { 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 { 2, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 2 3 6 7 8 rings", "6 12 16 17 18 19 20 rings", "6 6 7 10 11 14 15 rings" } } }, count { heavy-atom 22, 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 } } }