PC-Compounds ::= { { id { id cid 49768507 }, 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 }, element { cl, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19 }, aid2 { 20, 7, 9, 8, 9, 21, 9, 10, 15, 31, 32, 7, 13, 14, 10, 11, 12, 22, 16, 23, 17, 24, 18, 25, 19, 26, 16, 17, 27, 28, 20, 29, 20, 30 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -73437, 10, -4 }, { -684, 10, -3 }, { 16034, 10, -4 }, { 5028, 10, -4 }, { 71954, 10, -4 }, { -29642, 10, -4 }, { -15637, 10, -4 }, { 30371, 10, -4 }, { 532, 10, -3 }, { -8395, 10, -4 }, { 38971, 10, -4 }, { 35581, 10, -4 }, { -39306, 10, -4 }, { -33524, 10, -4 }, { 57992, 10, -4 }, { 52781, 10, -4 }, { 49392, 10, -4 }, { -52849, 10, -4 }, { -47066, 10, -4 }, { -56729, 10, -4 }, { 13903, 10, -4 }, { -11984, 10, -4 }, { 35044, 10, -4 }, { 29253, 10, -4 }, { -36566, 10, -4 }, { -26279, 10, -4 }, { 59379, 10, -4 }, { 53336, 10, -4 }, { -60271, 10, -4 }, { -49948, 10, -4 }, { 78195, 10, -4 }, { 75739, 10, -4 } }, y { { 8366, 10, -4 }, { 4516, 10, -4 }, { 6659, 10, -4 }, { -14736, 10, -4 }, { -1263, 10, -4 }, { -2429, 10, -4 }, { -5882, 10, -4 }, { 4628, 10, -4 }, { -1602, 10, -4 }, { -17544, 10, -4 }, { 15612, 10, -4 }, { -8311, 10, -4 }, { -12489, 10, -4 }, { 10969, 10, -4 }, { 716, 10, -4 }, { 13654, 10, -4 }, { -10267, 10, -4 }, { -9151, 10, -4 }, { 14307, 10, -4 }, { 4247, 10, -4 }, { 16622, 10, -4 }, { -27732, 10, -4 }, { 25746, 10, -4 }, { -17113, 10, -4 }, { -23008, 10, -4 }, { 19073, 10, -4 }, { 22293, 10, -4 }, { -20398, 10, -4 }, { -17094, 10, -4 }, { 24789, 10, -4 }, { 6695, 10, -4 }, { -10641, 10, -4 } }, z { { -34, 10, -4 }, { 23, 10, -4 }, { 31, 10, -4 }, { 29, 10, -4 }, { -58, 10, -4 }, { 2, 10, -4 }, { 15, 10, -4 }, { 28, 10, -4 }, { 31, 10, -4 }, { 18, 10, -4 }, { 23, 10, -4 }, { 4, 10, -4 }, { -1, 10, -3 }, { 5, 10, -4 }, { -29, 10, -4 }, { -6, 10, -4 }, { -25, 10, -4 }, { -21, 10, -4 }, { -7, 10, -4 }, { -2, 10, -3 }, { 42, 10, -4 }, { 13, 10, -4 }, { 37, 10, -4 }, { 2, 10, -4 }, { -11, 10, -4 }, { 15, 10, -4 }, { -1, 10, -3 }, { -44, 10, -4 }, { -3, 10, -3 }, { -6, 10, -4 }, { -6, 10, -3 }, { -73, 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 "02F7683B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 614851, 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 { 35522, 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 { "10354089 29 17530964687526480736", "10411042 1 17906172103726729735", "11315181 36 17989209261410944473", "12091667 2 18413389852148313227", "12107183 9 17688869739815590928", "12166972 35 18409451418198064536", "12236239 1 18260266369083961298", "12403259 415 18410000040193139029", "12916748 109 18411704270267544673", "13167372 99 18341051822041214736", "13533116 47 13758087255709054036", "13785724 45 17762053242841938970", "13968360 50 16343707599178526406", "14251764 18 18334292071903549138", "14251764 46 15339119039775376902", "14933364 13 18409450288621061509", "15183329 4 18341897376753227016", "15196674 1 18410856572524697952", "15716309 27 11458424643877655657", "15778101 99 18341334414558572889", "17844677 252 18410581711819144456", "19489759 90 17894630361942456321", "20281389 69 18260264148570519316", "20645477 70 18271529715398243918", "21150785 3 15554443011665667597", "21267235 1 18409454703836833882", "21279426 13 18267868268172253748", "220451 1 16443060616768482098", "22224240 67 14345797166583152745", "23402539 116 18201433705489963117", "23536379 177 18411136930931257170", "23559900 14 18272364317041623440", "29717793 49 17703798016077636428", "300161 21 17917706933455884622", "3004659 81 18408886235736563112", "335352 9 18410856572561712596", "34797466 226 17703798028266329557", "3545911 37 18410293605401956961", "38695281 34 18130788944997286343", "4073 2 17968382354944098626", "4214541 1 18410855477344986720", "42788 4 18410855473018344934", "4325135 7 18272930531797709839", "4340502 62 16515685528609845698", "5104073 3 18408603681831576930", "542803 24 18410291423574407862", "54446538 1 18410011035230178528", "59755656 215 18410295774413553054", "59755656 520 17967527999838802315", "8209 1 18410855455833201004", "9996256 80 18341893026231164743" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39265, 10, -2 }, { 1865, 10, -2 }, { 157, 10, -2 }, { 6, 10, -1 }, { 153, 10, -2 }, { 5, 10, -2 }, { 0, 10, 0 }, { -436, 10, -2 }, { 3, 10, -2 }, { -17, 10, -2 }, { 0, 10, 0 }, { -5, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 853012, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2161, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 21, 12, 10, 22, 7, 9, 17, 8, 3, 19, 11, 6, 16, 5, 4, 15, 20, 2, 18, 13 } } } } }, 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 -0.18", "10 0.08", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.1", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 0.18", "21 0.4", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.58", "30 0.15", "31 0.4", "32 0.4", "4 -0.57", "5 -0.9", "6 0.05", "7 0.09", "8 0.1", "9 0.56" } }, { 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 { 3, 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 3 donor", "1 5 cation", "1 5 donor", "3 3 4 9 cation", "5 2 4 7 9 10 rings", "6 6 13 14 18 19 20 rings", "6 8 11 12 15 16 17 rings" } } }, count { heavy-atom 20, 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 } } }