PC-Compounds ::= { { id { id cid 13162550 }, 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, o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 20, 20, 21 }, aid2 { 15, 36, 19, 37, 6, 7, 26, 10, 18, 6, 8, 22, 23, 24, 25, 9, 13, 11, 12, 10, 14, 16, 15, 27, 17, 28, 18, 29, 20, 30, 19, 21, 31, 19, 32, 33, 21, 34, 35 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, 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, 37 }, conformers { { x { { 3132, 10, -3 }, { 45184, 10, -4 }, { -4316, 10, -4 }, { -41117, 10, -4 }, { 17857, 10, -4 }, { 3409, 10, -4 }, { -16704, 10, -4 }, { 25162, 10, -4 }, { -22233, 10, -4 }, { -34627, 10, -4 }, { 24864, 10, -4 }, { 32023, 10, -4 }, { -23368, 10, -4 }, { -15733, 10, -4 }, { 31608, 10, -4 }, { -40113, 10, -4 }, { 38766, 10, -4 }, { -35439, 10, -4 }, { 38559, 10, -4 }, { -21449, 10, -4 }, { -33655, 10, -4 }, { 18107, 10, -4 }, { 23203, 10, -4 }, { 3621, 10, -4 }, { -1017, 10, -4 }, { -1271, 10, -4 }, { 19549, 10, -4 }, { 32221, 10, -4 }, { -19682, 10, -4 }, { -615, 10, -3 }, { -49665, 10, -4 }, { 44138, 10, -4 }, { -41121, 10, -4 }, { -16392, 10, -4 }, { -38185, 10, -4 }, { 36485, 10, -4 }, { 49406, 10, -4 } }, y { { 23316, 10, -4 }, { 18826, 10, -4 }, { -13333, 10, -4 }, { -6688, 10, -4 }, { -23572, 10, -4 }, { -24893, 10, -4 }, { -10811, 10, -4 }, { -12207, 10, -4 }, { 2055, 10, -4 }, { 3687, 10, -4 }, { 403, 10, -4 }, { -14598, 10, -4 }, { -2152, 10, -3 }, { 13107, 10, -4 }, { 10903, 10, -4 }, { 1647, 10, -3 }, { -4096, 10, -4 }, { -18944, 10, -4 }, { 8654, 10, -4 }, { 25781, 10, -4 }, { 27459, 10, -4 }, { -22105, 10, -4 }, { -32977, 10, -4 }, { -26987, 10, -4 }, { -33615, 10, -4 }, { -6923, 10, -4 }, { 221, 10, -3 }, { -24489, 10, -4 }, { -31708, 10, -4 }, { 12276, 10, -4 }, { 18051, 10, -4 }, { -5987, 10, -4 }, { -26927, 10, -4 }, { 34304, 10, -4 }, { 37313, 10, -4 }, { 29337, 10, -4 }, { 15417, 10, -4 } }, z { { 9461, 10, -4 }, { -14204, 10, -4 }, { 9054, 10, -4 }, { -9999, 10, -4 }, { 11093, 10, -4 }, { 6325, 10, -4 }, { 2697, 10, -4 }, { 4348, 10, -4 }, { 2153, 10, -4 }, { -4382, 10, -4 }, { 10085, 10, -4 }, { -745, 10, -3 }, { -308, 10, -3 }, { 7905, 10, -4 }, { 3856, 10, -4 }, { -492, 10, -3 }, { -13678, 10, -4 }, { -9253, 10, -4 }, { -8026, 10, -4 }, { 7218, 10, -4 }, { 798, 10, -4 }, { 21973, 10, -4 }, { 9247, 10, -4 }, { -4454, 10, -4 }, { 11289, 10, -4 }, { 16262, 10, -4 }, { 19387, 10, -4 }, { -11936, 10, -4 }, { -2875, 10, -4 }, { 12939, 10, -4 }, { -9895, 10, -4 }, { -22934, 10, -4 }, { -13916, 10, -4 }, { 11653, 10, -4 }, { 21, 10, -3 }, { 3827, 10, -4 }, { -22276, 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 "00C8D83600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 712755, 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 { 40632, 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 { "10498660 4 18410289250299863593", "10670039 82 18261118504108345540", "10708813 3 18333454218199722413", "10764073 3 17624376855372309106", "11640471 11 18113621166082303350", "12173636 292 18269541785289713519", "12596599 1 17988371355850848888", "13583140 156 17100029608250316747", "14123250 116 18338803320983640609", "14739800 52 18121202437197417648", "14787075 74 18114463452994669067", "14790565 3 18127690436322390801", "14931854 50 18411982463952850708", "17980427 23 17979881996545547146", "21421566 26 17630598136463750207", "21864079 5 18261398827611645322", "221357 26 18272656770081238998", "22393880 68 18413390917257965892", "22749437 52 18260828219731528708", "23227448 37 18412822456898316629", "235170 7 17274830181107814828", "23557571 272 17774140362563659130", "23559900 14 17986667078304995262", "2637199 183 18264784168147726906", "4028521 119 18410856576862019287", "46194498 28 17845386586298616054", "474 4 17895194368014948195", "5048184 11 18336551512311365457", "5262128 65 17775299239608870184", "526903 126 18410570721219029617", "5895379 119 18128531570811026466", "6034566 193 17242760772404783340", "6328613 192 17896045494323216012", "9709674 26 18343299305433612968", "9981440 41 18261104240300559242" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41047, 10, -2 }, { 927, 10, -2 }, { 328, 10, -2 }, { 121, 10, -2 }, { 195, 10, -2 }, { 45, 10, -2 }, { -13, 10, -2 }, { 356, 10, -2 }, { -346, 10, -2 }, { -1, 10, 0 }, { 43, 10, -2 }, { 8, 10, -1 }, { -3, 10, -2 }, { -104, 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 { 900686, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 221, 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 "2012.02.08" }, value ivec { 1, 16, 34, 35, 30, 50, 29, 31, 4, 27, 40, 19, 37, 32, 11, 36, 18, 62, 46, 8, 23, 28, 10, 55, 17, 41, 44, 43, 53, 42, 33, 7, 3, 61, 25, 24, 39, 45, 58, 9, 54, 38, 51, 56, 15, 26, 5, 48, 49, 52, 57, 13, 60, 2, 12, 6, 14, 59, 22, 20, 47, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.53", "10 0.31", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 0.16", "19 0.08", "2 -0.53", "20 -0.15", "21 -0.15", "26 0.4", "27 0.15", "28 0.15", "29 0.15", "3 -0.87", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "37 0.45", "4 -0.62", "5 0.14", "6 0.37", "7 0.1", "8 -0.14" } }, { 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 { 4, 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 1 donor", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 4 7 9 10 13 18 rings", "6 8 11 12 15 17 19 rings", "6 9 10 14 16 20 21 rings" } } }, count { heavy-atom 21, 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 54 } } }