PC-Compounds ::= { { id { id cid 440904 }, 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 }, element { 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, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 17, 37, 4, 11, 16, 13, 14, 32, 5, 6, 20, 7, 10, 21, 8, 22, 23, 9, 15, 9, 14, 13, 12, 24, 12, 25, 26, 17, 18, 27, 19, 28, 29, 30, 31, 33, 34, 19, 35, 36 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 6, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 10, below 21, parity clockwise, 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 }, conformers { { x { { -45096, 10, -4 }, { -20722, 10, -4 }, { 38121, 10, -4 }, { -7441, 10, -4 }, { -5193, 10, -4 }, { 4414, 10, -4 }, { 8261, 10, -4 }, { 17423, 10, -4 }, { 18373, 10, -4 }, { -17056, 10, -4 }, { -31355, 10, -4 }, { -29015, 10, -4 }, { 31253, 10, -4 }, { 29826, 10, -4 }, { 12078, 10, -4 }, { -23304, 10, -4 }, { -40746, 10, -4 }, { 35034, 10, -4 }, { 25144, 10, -4 }, { -7487, 10, -4 }, { -4485, 10, -4 }, { 3397, 10, -4 }, { 4368, 10, -4 }, { -15986, 10, -4 }, { -40758, 10, -4 }, { -32684, 10, -4 }, { 33581, 10, -4 }, { 5013, 10, -4 }, { -21994, 10, -4 }, { -33531, 10, -4 }, { -16761, 10, -4 }, { 47856, 10, -4 }, { -38239, 10, -4 }, { -48998, 10, -4 }, { 45104, 10, -4 }, { 27708, 10, -4 }, { -5279, 10, -3 } }, y { { -15471, 10, -4 }, { 16496, 10, -4 }, { 8386, 10, -4 }, { 11274, 10, -4 }, { -2598, 10, -4 }, { 21323, 10, -4 }, { -8538, 10, -4 }, { 14656, 10, -4 }, { 593, 10, -4 }, { -11717, 10, -4 }, { 7508, 10, -4 }, { -7161, 10, -4 }, { -3253, 10, -4 }, { 19308, 10, -4 }, { -2202, 10, -3 }, { 30113, 10, -4 }, { -16273, 10, -4 }, { -16669, 10, -4 }, { -25958, 10, -4 }, { 928, 10, -3 }, { -549, 10, -4 }, { 30139, 10, -4 }, { 24664, 10, -4 }, { -22271, 10, -4 }, { 10424, 10, -4 }, { 8815, 10, -4 }, { 29296, 10, -4 }, { -29731, 10, -4 }, { 31063, 10, -4 }, { 33184, 10, -4 }, { 37321, 10, -4 }, { 8877, 10, -4 }, { -2671, 10, -3 }, { -13326, 10, -4 }, { -19806, 10, -4 }, { -36528, 10, -4 }, { -2135, 10, -3 } }, z { { 13762, 10, -4 }, { -4017, 10, -4 }, { 5526, 10, -4 }, { -158, 10, -4 }, { -7713, 10, -4 }, { -2661, 10, -4 }, { -3756, 10, -4 }, { 318, 10, -4 }, { -392, 10, -4 }, { -585, 10, -3 }, { 944, 10, -4 }, { -1759, 10, -4 }, { 2823, 10, -4 }, { 3999, 10, -4 }, { -4108, 10, -4 }, { 674, 10, -4 }, { 318, 10, -4 }, { 2823, 10, -4 }, { -772, 10, -4 }, { 10694, 10, -4 }, { -18503, 10, -4 }, { 3766, 10, -4 }, { -13107, 10, -4 }, { -8163, 10, -4 }, { -3907, 10, -4 }, { 1177, 10, -3 }, { 5722, 10, -4 }, { -704, 10, -3 }, { 11512, 10, -4 }, { -1812, 10, -4 }, { -4331, 10, -4 }, { 8197, 10, -4 }, { -1856, 10, -4 }, { -6251, 10, -4 }, { 532, 10, -3 }, { -1074, 10, -4 }, { 14649, 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 "0006BA4800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 447201, 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 { 4591, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 18262245520110559866", "10493431 412 17836643394188619440", "10608611 8 18340199683365506852", "10616163 171 18411981347208274348", "10967382 1 18267580389325457958", "1100329 8 17834393415071269947", "11471102 22 18409454716727082154", "11578080 2 17386834020456861468", "11680986 33 18269271257646349204", "12251169 10 18269272352884166989", "12553582 1 18339641269039897111", "12633257 1 18194118504032298443", "13140716 1 18267579105293773328", "13544653 18 18334295418173774143", "14178342 30 18338222770375871488", "14223421 5 18410854334915308613", "14251705 54 18410012134714938875", "14787075 74 17825950600400089163", "14790565 3 17761222411166696565", "15196674 1 18411697677460966916", "15375462 189 18130507547550603723", "15375462 6 18411134757603939301", "15442244 35 18196649597184957940", "15536298 74 18272365356845474502", "15927050 60 15028086570443154900", "16945 1 18268698566955020444", "17492 89 18410571760522766699", "17804303 29 18123755249049639998", "1813 80 17313392248885892941", "19591789 44 16821942715916408837", "200 152 18130210645515635319", "20261772 1 18200595924753301839", "20510252 161 18272368693697817385", "20559304 39 18409450327449808236", "20645477 70 18341320146134020487", "21267235 1 18411986845004088894", "21501502 16 18410855413047207860", "221490 88 18338520742358895482", "23184049 29 18338237055199513071", "2334 1 18412256221046955060", "23463225 33 18410851045228991684", "23558518 356 18261397706730832009", "23559900 14 18338508647324437804", "2748010 2 18340759335015900340", "2838139 119 14044591523275676330", "2871803 45 18408597080646365687", "335352 9 17908137681658569260", "350125 39 18411983572439378324", "5104073 3 18411696552174248472", "5283173 99 18188472594367206877", "7097593 13 17756416072026149666", "7364860 26 18343298137629763470", "7832392 63 18196929964054889940", "8809292 202 18192151482120223526", "9709674 26 18269551629101431503" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37518, 10, -2 }, { 712, 10, -2 }, { 309, 10, -2 }, { 79, 10, -2 }, { 293, 10, -2 }, { 64, 10, -2 }, { -7, 10, -2 }, { -226, 10, -2 }, { -19, 10, -1 }, { 12, 10, -2 }, { -6, 10, -2 }, { 32, 10, -2 }, { -15, 10, -2 }, { 56, 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 { 831627, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2012, 10, -1 } } } } }, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.68", "10 -0.29", "11 0.41", "12 -0.28", "13 -0.15", "14 -0.3", "15 -0.15", "16 0.27", "17 0.42", "18 -0.15", "19 -0.15", "2 -0.81", "24 0.15", "27 0.15", "28 0.15", "3 0.03", "32 0.27", "35 0.15", "36 0.15", "37 0.4", "4 0.27", "5 0.28", "6 0.18", "7 -0.14", "8 -0.18" } }, { 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 { 16, 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 1 acceptor", "1 1 donor", "1 2 cation", "1 3 cation", "1 3 donor", "5 3 8 9 13 14 rings", "6 2 4 5 10 11 12 rings", "6 4 5 6 7 8 9 rings", "6 7 9 13 15 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }