PC-Compounds ::= { { id { id cid 70035511 }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { cl, o, o, o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 27, 28, 28, 30, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 26, 17, 18, 13, 31, 20, 27, 35, 29, 60, 30, 36, 29, 31, 12, 14, 20, 12, 13, 15, 16, 37, 38, 39, 40, 19, 23, 42, 43, 44, 45, 46, 47, 19, 21, 41, 20, 22, 48, 24, 27, 28, 29, 49, 50, 25, 51, 26, 52, 26, 53, 30, 32, 54, 33, 34, 33, 55, 56, 57, 58, 59, 61, 62, 63, 64, 65, 66 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 2, top 21, bottom 19, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 22, bottom 20, below 48, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 1546, 10, -4 }, { -22828, 10, -4 }, { 37877, 10, -4 }, { -14724, 10, -4 }, { 14065, 10, -4 }, { -6151, 10, -3 }, { 15294, 10, -4 }, { -51221, 10, -4 }, { 42634, 10, -4 }, { -3866, 10, -4 }, { 18383, 10, -4 }, { 5579, 10, -4 }, { 25924, 10, -4 }, { -2193, 10, -4 }, { 14871, 10, -4 }, { 27377, 10, -4 }, { -9747, 10, -4 }, { -25743, 10, -4 }, { -5639, 10, -4 }, { -14242, 10, -4 }, { -8812, 10, -4 }, { -38236, 10, -4 }, { 3047, 10, -4 }, { -46, 10, -2 }, { 4228, 10, -4 }, { 271, 10, -4 }, { 3076, 10, -4 }, { -20026, 10, -4 }, { -50656, 10, -4 }, { 3751, 10, -4 }, { 45328, 10, -4 }, { -19352, 10, -4 }, { -7463, 10, -4 }, { 57542, 10, -4 }, { 15605, 10, -4 }, { 24462, 10, -4 }, { 417, 10, -4 }, { 8087, 10, -4 }, { 28487, 10, -4 }, { 19816, 10, -4 }, { -2956, 10, -4 }, { 908, 10, -3 }, { 2394, 10, -3 }, { 9215, 10, -4 }, { 22147, 10, -4 }, { 36496, 10, -4 }, { 30399, 10, -4 }, { -28146, 10, -4 }, { -39639, 10, -4 }, { -37415, 10, -4 }, { 5742, 10, -4 }, { -7406, 10, -4 }, { 8076, 10, -4 }, { -29366, 10, -4 }, { -28074, 10, -4 }, { -7012, 10, -4 }, { 63639, 10, -4 }, { 63472, 10, -4 }, { 54593, 10, -4 }, { -69804, 10, -4 }, { 22736, 10, -4 }, { 1965, 10, -3 }, { 6149, 10, -4 }, { 33174, 10, -4 }, { 27777, 10, -4 }, { 19868, 10, -4 } }, y { { -12719, 10, -4 }, { -717, 10, -4 }, { 16253, 10, -4 }, { 29094, 10, -4 }, { -18443, 10, -4 }, { 13536, 10, -4 }, { -45951, 10, -4 }, { 445, 10, -3 }, { -316, 10, -4 }, { 23499, 10, -4 }, { 31051, 10, -4 }, { 34592, 10, -4 }, { 19476, 10, -4 }, { 14449, 10, -4 }, { 2717, 10, -3 }, { 43573, 10, -4 }, { -4909, 10, -4 }, { 12997, 10, -4 }, { 739, 10, -4 }, { 22454, 10, -4 }, { -20024, 10, -4 }, { 15993, 10, -4 }, { 19216, 10, -4 }, { -744, 10, -3 }, { 1085, 10, -3 }, { -2422, 10, -4 }, { -2606, 10, -3 }, { -27854, 10, -4 }, { 10592, 10, -4 }, { -39925, 10, -4 }, { 6098, 10, -4 }, { -41719, 10, -4 }, { -47755, 10, -4 }, { 3823, 10, -4 }, { -13823, 10, -4 }, { -49826, 10, -4 }, { 42706, 10, -4 }, { 39092, 10, -4 }, { 22253, 10, -4 }, { 10413, 10, -4 }, { -678, 10, -4 }, { 3504, 10, -3 }, { 25676, 10, -4 }, { 17819, 10, -4 }, { 52039, 10, -4 }, { 41804, 10, -4 }, { 46596, 10, -4 }, { 14711, 10, -4 }, { 26818, 10, -4 }, { 11487, 10, -4 }, { 29585, 10, -4 }, { -17928, 10, -4 }, { 14909, 10, -4 }, { -23403, 10, -4 }, { -4782, 10, -3 }, { -58562, 10, -4 }, { 1289, 10, -3 }, { -4272, 10, -4 }, { 935, 10, -4 }, { 10145, 10, -4 }, { -5539, 10, -4 }, { -21872, 10, -4 }, { -10321, 10, -4 }, { -54397, 10, -4 }, { -41099, 10, -4 }, { -57176, 10, -4 } }, z { { -48791, 10, -4 }, { 5906, 10, -4 }, { 7593, 10, -4 }, { 18166, 10, -4 }, { 10305, 10, -4 }, { 1331, 10, -3 }, { 1298, 10, -3 }, { -4846, 10, -4 }, { -7787, 10, -4 }, { -1651, 10, -4 }, { 75, 10, -2 }, { -409, 10, -4 }, { 581, 10, -4 }, { -127, 10, -2 }, { 21991, 10, -4 }, { 792, 10, -3 }, { 1977, 10, -4 }, { 4007, 10, -4 }, { -11586, 10, -4 }, { 7782, 10, -4 }, { 3516, 10, -4 }, { 12251, 10, -4 }, { -24861, 10, -4 }, { -22994, 10, -4 }, { -35949, 10, -4 }, { -35057, 10, -4 }, { 7615, 10, -4 }, { 776, 10, -4 }, { 5701, 10, -4 }, { 8975, 10, -4 }, { 2279, 10, -4 }, { 2135, 10, -4 }, { 6235, 10, -4 }, { 10662, 10, -4 }, { 23704, 10, -4 }, { 2763, 10, -4 }, { 4919, 10, -4 }, { -10024, 10, -4 }, { -9714, 10, -4 }, { 477, 10, -4 }, { 9447, 10, -4 }, { 2694, 10, -3 }, { 27968, 10, -4 }, { 22472, 10, -4 }, { 12513, 10, -4 }, { 1373, 10, -3 }, { -217, 10, -3 }, { -6568, 10, -4 }, { 13284, 10, -4 }, { 22212, 10, -4 }, { -26492, 10, -4 }, { -2256, 10, -3 }, { -4527, 10, -3 }, { -2547, 10, -4 }, { -25, 10, -4 }, { 7274, 10, -4 }, { 10861, 10, -4 }, { 6311, 10, -4 }, { 20781, 10, -4 }, { 9316, 10, -4 }, { 23683, 10, -4 }, { 29917, 10, -4 }, { 27966, 10, -4 }, { 7532, 10, -4 }, { -2952, 10, -4 }, { -3923, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042CA83700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1350336, 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 { 60976, 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 { "10305334 12 18343301474624420498", "10369192 42 17474392370684952454", "1100329 8 18339360867594189561", "11513181 2 18272650113220378663", "11578080 2 15114858361496779635", "11582403 64 17844806082776951789", "12156800 1 18050036503390473334", "12788726 201 17109606813741982713", "13583140 156 15674913580138561535", "14866123 147 18338514260942088034", "17974551 9 17985543588001360776", "19930381 70 18121216472305969802", "23419403 2 15311772359777819540", "35225 105 18118712962182228116", "469060 322 16806430569933127002", "484985 159 17686873400615360064", "57527306 92 17489299746564465160", "57527452 28 17823436940988753274", "9896288 288 17767683863647063672" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6908, 10, -1 }, { 719, 10, -2 }, { 664, 10, -2 }, { 327, 10, -2 }, { 247, 10, -2 }, { 698, 10, -2 }, { 583, 10, -2 }, { -417, 10, -2 }, { -394, 10, -2 }, { -278, 10, -2 }, { -388, 10, -2 }, { 24, 10, -2 }, { 14, 10, -2 }, { -61, 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 { 1452659, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3892, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 11, 9, 7, 4, 8, 6, 3, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 -0.48", "12 0.3", "13 0.28", "14 0.12", "17 0.57", "18 0.34", "19 -0.14", "2 -0.56", "20 0.57", "21 -0.14", "22 0.06", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.18", "27 0.08", "28 -0.15", "29 0.66", "3 -0.43", "30 0.08", "31 0.66", "32 -0.15", "33 -0.15", "34 0.06", "35 0.28", "36 0.28", "4 -0.57", "5 -0.36", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.65", "60 0.5", "7 -0.36", "8 -0.57", "9 -0.57" } }, { 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 { 108, 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 { "12", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 11 15 16 hydrophobe", "3 6 8 29 anion", "6 14 19 23 24 25 26 rings", "6 21 27 28 30 32 33 rings", "7 2 10 14 17 18 19 20 rings" } } }, count { heavy-atom 36, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }