PC-Compounds ::= { { id { id cid 17607748 }, 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, 38, 39 }, element { s, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 15, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 16, 17, 9, 10, 6, 7, 8, 11, 34, 35, 16, 18, 9, 23, 24, 10, 25, 26, 11, 12, 27, 28, 29, 30, 14, 15, 31, 14, 15, 16, 32, 33, 18, 19, 20, 21, 36, 22, 37, 22, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, 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, 38, 39 }, conformers { { x { { 26512, 10, -4 }, { -6531, 10, -3 }, { -37216, 10, -4 }, { -24266, 10, -4 }, { 26694, 10, -4 }, { -44959, 10, -4 }, { -44354, 10, -4 }, { -23462, 10, -4 }, { -58455, 10, -4 }, { -57945, 10, -4 }, { -16942, 10, -4 }, { -16044, 10, -4 }, { 4415, 10, -4 }, { -3004, 10, -4 }, { -2106, 10, -4 }, { 1883, 10, -3 }, { 41871, 10, -4 }, { 39942, 10, -4 }, { 54704, 10, -4 }, { 51273, 10, -4 }, { 65746, 10, -4 }, { 64077, 10, -4 }, { -39876, 10, -4 }, { -46548, 10, -4 }, { -4571, 10, -3 }, { -38766, 10, -4 }, { -64695, 10, -4 }, { -57362, 10, -4 }, { -56863, 10, -4 }, { -63786, 10, -4 }, { -20843, 10, -4 }, { 158, 10, -3 }, { 3458, 10, -4 }, { -19297, 10, -4 }, { -34131, 10, -4 }, { 56083, 10, -4 }, { 50084, 10, -4 }, { 75767, 10, -4 }, { 72784, 10, -4 } }, y { { -15135, 10, -4 }, { 2658, 10, -4 }, { 2307, 10, -4 }, { -21809, 10, -4 }, { 10607, 10, -4 }, { -6481, 10, -4 }, { 14344, 10, -4 }, { 1608, 10, -4 }, { -9499, 10, -4 }, { 10393, 10, -4 }, { -10217, 10, -4 }, { 12941, 10, -4 }, { 626, 10, -4 }, { -10708, 10, -4 }, { 12449, 10, -4 }, { 125, 10, -4 }, { -7331, 10, -4 }, { 6491, 10, -4 }, { -1303, 10, -3 }, { 14884, 10, -4 }, { -4501, 10, -4 }, { 9278, 10, -4 }, { -15826, 10, -4 }, { -1141, 10, -4 }, { 21028, 10, -4 }, { 19734, 10, -4 }, { -15193, 10, -4 }, { -15456, 10, -4 }, { 4665, 10, -4 }, { 19362, 10, -4 }, { 2225, 10, -3 }, { -20071, 10, -4 }, { 21395, 10, -4 }, { -30203, 10, -4 }, { -21106, 10, -4 }, { -2378, 10, -3 }, { 25663, 10, -4 }, { -8708, 10, -4 }, { 15756, 10, -4 } }, z { { -1152, 10, -4 }, { -46, 10, -3 }, { -1053, 10, -4 }, { 6087, 10, -4 }, { 457, 10, -4 }, { -9905, 10, -4 }, { 3324, 10, -4 }, { -822, 10, -4 }, { -3508, 10, -4 }, { 9018, 10, -4 }, { 2677, 10, -4 }, { -4154, 10, -4 }, { -486, 10, -4 }, { 2844, 10, -4 }, { -3985, 10, -4 }, { -313, 10, -4 }, { -44, 10, -3 }, { 395, 10, -4 }, { -61, 10, -3 }, { 1084, 10, -4 }, { 84, 10, -4 }, { 92, 10, -3 }, { -12455, 10, -4 }, { -19365, 10, -4 }, { -5265, 10, -4 }, { 11066, 10, -4 }, { -10469, 10, -4 }, { 5631, 10, -4 }, { 18308, 10, -4 }, { 11308, 10, -4 }, { -7056, 10, -4 }, { 5902, 10, -4 }, { -668, 10, -3 }, { 8774, 10, -4 }, { 8166, 10, -4 }, { -1262, 10, -4 }, { 1739, 10, -4 }, { -33, 10, -4 }, { 1451, 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 "010CAC4400000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 853731, 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 { 45746, 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 17967530208053203656", "10299344 5 18272370871119278438", "10595046 47 18272650138778262911", "10906281 52 18338816566420071326", "10968037 39 18335420179397136839", "11315181 36 17917713521772219145", "11524674 6 15985101933730584599", "12091667 2 17603585219017972117", "12107183 9 17550957983347975515", "12166972 35 18412265051532156672", "12236239 1 18202845448075700733", "12516196 113 18273494585141299864", "12788726 201 17631737045330355168", "13167372 99 18272091548206455144", "13288520 33 18341893000740585077", "13533116 47 18271242729930883210", "1420 363 17822014198343092712", "14251764 18 18343585153124724873", "14251764 46 18409728465009959425", "14341114 176 18335706027215135036", "14849402 71 18271529817760645185", "14933364 13 18343585135443981689", "15183329 4 18411697668871123354", "15196674 1 18410855455843757014", "17834072 33 18131067147213288660", "19141452 34 18408886264936456830", "19489759 90 15698283300560138243", "200 152 17989485225512012810", "20281389 69 18333167262960915940", "20645477 70 18272934882774043750", "21033648 29 17822556270603478621", "21130935 74 18272650130384156914", "21236236 1 18412262801232758085", "21267235 1 18408609153641094646", "220451 1 16845572019423745206", "23035841 295 18334574637685791578", "23402539 116 18343579634049694653", "23522609 53 18197524924284498392", "23536379 177 18060138725799803659", "23559900 14 18339635762717951760", "23569943 247 18045782286512940114", "23622692 88 16877947152204393870", "29717793 49 17775010077052111086", "3004659 81 18335421253882616250", "335352 9 18409168814398679750", "34797466 226 17060345166638879316", "3545911 37 18334858316460668972", "397830 11 16010175260898685144", "4073 2 18115029718525569362", "4214541 1 18410855464428416832", "4325135 7 18342174466325586053", "4340502 62 16226047782238650650", "4463277 17 18411418401613201709", "5104073 3 18335699485926988658", "542803 24 18131912650164387612", "59755656 215 18335987485038603726", "59755656 520 18186516618520472283", "7226269 152 18201441342295737161", "9996256 80 18413105056655285783" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43579, 10, -2 }, { 1738, 10, -2 }, { 17, 10, -1 }, { 74, 10, -2 }, { 116, 10, -2 }, { 2, 10, -1 }, { 1, 10, -2 }, { -152, 10, -2 }, { -48, 10, -2 }, { 8, 10, -2 }, { -12, 10, -2 }, { -49, 10, -2 }, { 1, 10, -2 }, { -28, 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 { 949126, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2392, 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 { 3, 4, 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 { "31", "1 -0.08", "10 0.28", "11 0.1", "12 -0.15", "13 0.05", "14 -0.15", "15 -0.15", "16 0.33", "17 0.04", "18 0.23", "19 -0.15", "2 -0.56", "20 -0.15", "21 -0.15", "22 -0.15", "3 -0.84", "31 0.15", "32 0.15", "33 0.15", "34 0.4", "35 0.4", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "5 -0.57", "6 0.37", "7 0.37", "8 0.1", "9 0.28" } }, { 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 { 32, 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 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 1 5 16 17 18 rings", "6 17 18 19 20 21 22 rings", "6 2 3 6 7 9 10 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 22, 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 1 } } }