PC-Compounds ::= { { id { id cid 12639811 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20 }, aid2 { 6, 7, 9, 17, 34, 17, 8, 9, 11, 8, 12, 14, 17, 21, 22, 10, 15, 16, 13, 23, 13, 24, 25, 26, 27, 28, 18, 29, 19, 30, 20, 31, 20, 32, 33 }, order { single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 17, bottom 14, below 21, parity counterclockwise, 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 }, conformers { { x { { 30233, 10, -4 }, { -19678, 10, -4 }, { 34483, 10, -4 }, { 36141, 10, -4 }, { -4922, 10, -4 }, { 18383, 10, -4 }, { 3082, 10, -3 }, { 6892, 10, -4 }, { -17231, 10, -4 }, { -26143, 10, -4 }, { -59, 10, -2 }, { 1773, 10, -3 }, { 5589, 10, -4 }, { 41608, 10, -4 }, { -23336, 10, -4 }, { -37502, 10, -4 }, { 34013, 10, -4 }, { -31886, 10, -4 }, { -46052, 10, -4 }, { -43243, 10, -4 }, { 21231, 10, -4 }, { 7302, 10, -4 }, { -15331, 10, -4 }, { 26647, 10, -4 }, { 5081, 10, -4 }, { 51377, 10, -4 }, { 4245, 10, -3 }, { 3947, 10, -3 }, { -14611, 10, -4 }, { -39918, 10, -4 }, { -29703, 10, -4 }, { -54897, 10, -4 }, { -499, 10, -2 }, { 3665, 10, -3 } }, y { { -5336, 10, -4 }, { -11201, 10, -4 }, { 30389, 10, -4 }, { 14274, 10, -4 }, { -13579, 10, -4 }, { -11945, 10, -4 }, { 7846, 10, -4 }, { -6644, 10, -4 }, { -7903, 10, -4 }, { 1142, 10, -4 }, { -25513, 10, -4 }, { -24031, 10, -4 }, { -30813, 10, -4 }, { 8044, 10, -4 }, { 481, 10, -3 }, { 6149, 10, -4 }, { 17512, 10, -4 }, { 13486, 10, -4 }, { 14823, 10, -4 }, { 18491, 10, -4 }, { 10838, 10, -4 }, { 2708, 10, -4 }, { -30824, 10, -4 }, { -28206, 10, -4 }, { -40222, 10, -4 }, { 5474, 10, -4 }, { 17883, 10, -4 }, { 628, 10, -4 }, { 1157, 10, -4 }, { 3449, 10, -4 }, { 16347, 10, -4 }, { 18722, 10, -4 }, { 25246, 10, -4 }, { 3659, 10, -3 } }, z { { 119, 10, -4 }, { 21692, 10, -4 }, { 1614, 10, -4 }, { 17512, 10, -4 }, { 3701, 10, -4 }, { -931, 10, -4 }, { -5311, 10, -4 }, { 4938, 10, -4 }, { 9991, 10, -4 }, { 2906, 10, -4 }, { -3068, 10, -4 }, { -7867, 10, -4 }, { -8936, 10, -4 }, { -15997, 10, -4 }, { -10257, 10, -4 }, { 927, 10, -3 }, { 59, 10, -2 }, { -17054, 10, -4 }, { 247, 10, -3 }, { -10692, 10, -4 }, { -9739, 10, -4 }, { 10446, 10, -4 }, { -3919, 10, -4 }, { -12462, 10, -4 }, { -14338, 10, -4 }, { -11742, 10, -4 }, { -20714, 10, -4 }, { -23768, 10, -4 }, { -15588, 10, -4 }, { 19516, 10, -4 }, { -27303, 10, -4 }, { 7421, 10, -4 }, { -15984, 10, -4 }, { 8899, 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 "00C0DE4300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 66036, 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 { 35588, 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 { "10165383 225 18052574146120345858", "10498660 4 18342178907480337256", "10871710 139 17254004558904846428", "11595378 159 15719396118225331741", "11725454 13 18186795855639555435", "12403259 415 18341622559049502650", "12633257 1 17022897973517912748", "12730499 353 18340215107120561587", "12892183 10 14273455872706752957", "13134695 92 17905883674058218062", "13544653 18 9367345941986724138", "13583140 156 17677316329434394880", "14250199 8 18126281939860808309", "14468879 13 18333734649662598537", "14957384 54 18263067981174247040", "15342168 16 18411986849557408517", "15664445 248 13541874950642106763", "17134986 127 18342179990160073582", "1798214 55 18410855477482468132", "1813 80 16910607913169372839", "18186145 218 18202006542437097940", "18219364 16 18270409406958110920", "192875 21 18057319496703801514", "21304303 282 17341490337285392678", "21524375 3 18408886252173198906", "21639500 275 18271244906856822819", "21756936 100 17315367075212902364", "21864079 5 17898014779071392076", "22907989 373 17694772321981516964", "23503958 25 18117009972973406520", "23557571 272 17896060830928795203", "23559900 14 17604999108734313411", "238 59 18201721704295370326", "25 1 18342178834339136634", "27216 239 18188771789650824193", "312425 83 15553903129913593568", "3187 122 17534632800256254459", "43658 37 18341887493980588279", "474 4 18341889654354477929", "495365 180 18271235050006878136", "633830 44 17632029592753820705", "6669772 16 8428872125502405698", "7808743 9 17897181301970504884", "81228 2 17477771642368070346", "90316 7 14996284687184796063" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38811, 10, -2 }, { 87, 10, -1 }, { 311, 10, -2 }, { 154, 10, -2 }, { 189, 10, -2 }, { 79, 10, -2 }, { 15, 10, -2 }, { -797, 10, -2 }, { -91, 10, -2 }, { -216, 10, -2 }, { -46, 10, -2 }, { 27, 10, -2 }, { -24, 10, -2 }, { 147, 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 { 833255, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2139, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 14, 26, 9, 15, 1, 27, 17, 18, 6, 21, 5, 20, 11, 4, 25, 7, 22, 16, 19, 10, 24, 12, 8, 3, 13, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.36", "10 0.09", "11 -0.15", "12 -0.15", "13 -0.15", "15 -0.15", "16 -0.15", "17 0.66", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.5", "4 -0.57", "5 0.09", "6 0.08", "7 0.34", "8 -0.15", "9 0.4" } }, { 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 { 5, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 17 anion", "6 10 15 16 18 19 20 rings", "6 5 6 8 11 12 13 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }