PC-Compounds ::= { { id { id cid 176407 }, 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, 40 }, element { o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 15, 15, 16, 16, 18, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25 }, aid2 { 19, 25, 22, 40, 11, 13, 30, 7, 14, 17, 13, 14, 13, 17, 18, 14, 18, 17, 36, 37, 11, 12, 26, 27, 28, 29, 15, 16, 20, 31, 21, 32, 19, 23, 22, 33, 22, 34, 24, 35, 25, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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, 38, 39, 40 }, conformers { { x { { -62121, 10, -4 }, { 773, 10, -2 }, { 13767, 10, -4 }, { -25701, 10, -4 }, { -3961, 10, -4 }, { -8241, 10, -4 }, { -38619, 10, -4 }, { -24702, 10, -4 }, { -30423, 10, -4 }, { 37628, 10, -4 }, { 2343, 10, -3 }, { 48238, 10, -4 }, { 246, 10, -4 }, { -17355, 10, -4 }, { 52599, 10, -4 }, { 53432, 10, -4 }, { -21144, 10, -4 }, { -3748, 10, -3 }, { -49247, 10, -4 }, { 62412, 10, -4 }, { 63243, 10, -4 }, { 67734, 10, -4 }, { -48802, 10, -4 }, { -62259, 10, -4 }, { -69974, 10, -4 }, { 39356, 10, -4 }, { 38764, 10, -4 }, { 22231, 10, -4 }, { 2187, 10, -3 }, { 17008, 10, -4 }, { 48499, 10, -4 }, { 49985, 10, -4 }, { 65818, 10, -4 }, { 67346, 10, -4 }, { -39958, 10, -4 }, { -40395, 10, -4 }, { -27571, 10, -4 }, { -65883, 10, -4 }, { -80621, 10, -4 }, { 79195, 10, -4 } }, y { { 8536, 10, -4 }, { 25978, 10, -4 }, { -19028, 10, -4 }, { -12875, 10, -4 }, { -4059, 10, -4 }, { -27576, 10, -4 }, { -929, 10, -3 }, { 8868, 10, -4 }, { -35968, 10, -4 }, { -14135, 10, -4 }, { -8524, 10, -4 }, { -3401, 10, -4 }, { -16519, 10, -4 }, { -2074, 10, -4 }, { 1715, 10, -4 }, { 1138, 10, -4 }, { -25918, 10, -4 }, { 4006, 10, -4 }, { 12882, 10, -4 }, { 11629, 10, -4 }, { 11053, 10, -4 }, { 16298, 10, -4 }, { 26631, 10, -4 }, { 31009, 10, -4 }, { 19626, 10, -4 }, { -20892, 10, -4 }, { -20442, 10, -4 }, { -2634, 10, -4 }, { -171, 10, -3 }, { -28655, 10, -4 }, { -1844, 10, -4 }, { -2874, 10, -4 }, { 15638, 10, -4 }, { 14654, 10, -4 }, { 32846, 10, -4 }, { -34084, 10, -4 }, { -45701, 10, -4 }, { 41185, 10, -4 }, { 17814, 10, -4 }, { 28434, 10, -4 } }, z { { -259, 10, -4 }, { -329, 10, -4 }, { 366, 10, -4 }, { -11, 10, -3 }, { 396, 10, -4 }, { -142, 10, -4 }, { -235, 10, -4 }, { 335, 10, -4 }, { -644, 10, -4 }, { 93, 10, -4 }, { 723, 10, -4 }, { -2, 10, -3 }, { 21, 10, -3 }, { 231, 10, -4 }, { -12138, 10, -4 }, { 12, 10, -1 }, { -303, 10, -4 }, { 46, 10, -4 }, { 38, 10, -4 }, { -12239, 10, -4 }, { 11898, 10, -4 }, { -22, 10, -3 }, { 309, 10, -4 }, { 17, 10, -3 }, { -175, 10, -4 }, { 8581, 10, -4 }, { -8831, 10, -4 }, { 9901, 10, -4 }, { -7736, 10, -4 }, { 289, 10, -4 }, { -21546, 10, -4 }, { 21488, 10, -4 }, { -21748, 10, -4 }, { 21293, 10, -4 }, { 571, 10, -4 }, { -753, 10, -4 }, { -794, 10, -4 }, { 306, 10, -4 }, { -386, 10, -4 }, { -9547, 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 "0002B11700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 487805, 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 { 56108, 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 18113624473602630537", "10280341 67 18127682937494654352", "10319688 45 17906174310221893539", "10411042 1 17834394902070107247", "10554248 39 18195229049426270615", "10883706 163 18187361008679864469", "10906281 52 17916877820115733675", "12107183 9 18190450568398965490", "12390115 104 18271816687795709539", "12539765 74 17845377635850424381", "12760667 363 10087634910342889589", "12895836 83 18410291398216132547", "12895837 130 18335143145474671296", "14216079 64 8718819890986090857", "14565420 104 18041560226328409355", "14598715 104 17987506178345904472", "14617042 71 18199192781436643001", "14790565 3 18124035633268492945", "15183329 4 18059857246639597656", "15188451 53 9655578496261796442", "15519825 34 16226628389071671169", "1577012 14 18261107509350574938", "15778101 99 18410013251876233062", "16126227 98 18412830170897080529", "16989713 51 17415833841340289207", "1768 4 18342466937146984329", "17980427 23 18114181981621810094", "19427546 20 18340766052630256967", "1979834 28 14345794908084086866", "20058555 10 18338515214662678189", "20281389 69 18261110725300073185", "20526848 3 18409731742191637424", "20691028 202 18410292463030970253", "21298829 104 18409168805323961620", "21424621 283 18334576823919357339", "270888 7 18410011009454632310", "2748736 6 18337382755997396117", "32027 91 8285611184677153473", "3472631 163 18411704279226640894", "3627633 1 17906452478453438391", "3918712 181 18339918212605538920", "4073 2 18261395567848084250", "44249763 50 17559940173620126378", "465052 167 7997678818799084346", "5104073 3 17894909633638504730", "5219985 13 18411697656013069711", "5470011 282 13182723875427867553", "5758199 1 18341898438306559361", "59682541 35 18334307453252302497", "59682541 52 17060343964390610046", "5969126 39 18127965515882009247", "6327066 14 18411134706507430567", "636775 72 18341046415163166528", "636775 8 10665218217496656808", "6712543 237 14923951124271193625", "6898599 12 18271523199278780438", "7808743 9 18409443678676981723", "7970288 3 9511165340076539933", "9980921 7 18040427824384250405" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46788, 10, -2 }, { 2176, 10, -2 }, { 349, 10, -2 }, { 84, 10, -2 }, { 1259, 10, -2 }, { 95, 10, -2 }, { 1, 10, -2 }, { -2278, 10, -2 }, { 8, 10, -2 }, { -392, 10, -2 }, { 4, 10, -2 }, { 149, 10, -2 }, { -2, 10, -1 }, { -14, 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 { 1033047, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2506, 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 { 1, 45, 14, 24, 11, 44, 3, 43, 37, 39, 52, 15, 13, 21, 29, 19, 26, 46, 41, 40, 36, 50, 25, 34, 28, 8, 38, 17, 16, 22, 27, 31, 47, 35, 54, 12, 32, 33, 48, 10, 20, 51, 4, 7, 49, 42, 2, 30, 23, 9, 18, 53, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.28", "10 0.14", "11 0.37", "12 -0.14", "13 0.71", "14 0.31", "15 -0.15", "16 -0.15", "17 0.51", "18 0.52", "19 0.14", "2 -0.53", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.01", "3 -0.82", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.4", "38 0.15", "39 0.15", "4 0.56", "40 0.45", "5 -0.58", "6 -0.66", "7 -0.71", "8 -0.57", "9 -0.85" } }, { 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 { "11", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 9 donor", "4 3 5 6 13 cation", "4 4 5 8 14 cation", "4 4 6 9 17 cation", "5 1 19 23 24 25 rings", "5 4 7 8 14 18 rings", "6 12 15 16 20 21 22 rings", "6 4 5 6 13 14 17 rings" } } }, count { heavy-atom 25, 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 22 } } }