PC-Compounds ::= { { id { id cid 69993342 }, 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, 67, 68, 69 }, element { f, f, f, o, o, o, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 36, 36, 36, 16, 19, 29, 11, 13, 39, 12, 19, 47, 16, 22, 48, 23, 29, 62, 12, 14, 37, 16, 38, 15, 40, 41, 42, 43, 44, 17, 45, 46, 18, 20, 21, 26, 23, 25, 49, 24, 50, 27, 53, 54, 51, 52, 25, 28, 55, 56, 57, 58, 59, 60, 61, 63, 64, 65, 30, 31, 32, 33, 66, 34, 67, 35, 36, 35, 68, 69 }, order { single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 7, top 12, bottom 14, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 16, bottom 11, below 38, 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, 67, 68, 69 }, conformers { { x { { 6678, 10, -3 }, { 47302, 10, -4 }, { 52607, 10, -4 }, { -48616, 10, -4 }, { -9126, 10, -4 }, { 9603, 10, -4 }, { -36682, 10, -4 }, { -26733, 10, -4 }, { -51488, 10, -4 }, { 9257, 10, -4 }, { -45506, 10, -4 }, { -3743, 10, -3 }, { -33206, 10, -4 }, { -52738, 10, -4 }, { -24018, 10, -4 }, { -46258, 10, -4 }, { -11074, 10, -4 }, { 687, 10, -4 }, { -13369, 10, -4 }, { -10971, 10, -4 }, { 1255, 10, -3 }, { -60433, 10, -4 }, { -4365, 10, -4 }, { 12654, 10, -4 }, { 892, 10, -4 }, { 814, 10, -4 }, { -52867, 10, -4 }, { 25335, 10, -4 }, { 15251, 10, -4 }, { 29529, 10, -4 }, { 34657, 10, -4 }, { 37806, 10, -4 }, { 48062, 10, -4 }, { 5121, 10, -3 }, { 56339, 10, -4 }, { 53546, 10, -4 }, { -53392, 10, -4 }, { -32965, 10, -4 }, { -41397, 10, -4 }, { -42259, 10, -4 }, { -28073, 10, -4 }, { -59864, 10, -4 }, { -58469, 10, -4 }, { -45746, 10, -4 }, { -29022, 10, -4 }, { -22423, 10, -4 }, { -29193, 10, -4 }, { -49124, 10, -4 }, { -19909, 10, -4 }, { 2173, 10, -3 }, { -7315, 10, -4 }, { -5214, 10, -4 }, { -67626, 10, -4 }, { -65917, 10, -4 }, { 878, 10, -4 }, { -6639, 10, -4 }, { -1058, 10, -4 }, { 10522, 10, -4 }, { -45573, 10, -4 }, { -47413, 10, -4 }, { -59781, 10, -4 }, { 14629, 10, -4 }, { 26869, 10, -4 }, { 34039, 10, -4 }, { 25035, 10, -4 }, { 28403, 10, -4 }, { 34011, 10, -4 }, { 57656, 10, -4 }, { 66807, 10, -4 } }, y { { -2179, 10, -4 }, { -7274, 10, -4 }, { -1368, 10, -3 }, { 239, 10, -2 }, { 6077, 10, -4 }, { 33983, 10, -4 }, { -20078, 10, -4 }, { 7093, 10, -4 }, { 18595, 10, -4 }, { 11128, 10, -4 }, { -8373, 10, -4 }, { 427, 10, -3 }, { -23994, 10, -4 }, { -7528, 10, -4 }, { -36216, 10, -4 }, { 16701, 10, -4 }, { -33404, 10, -4 }, { -30923, 10, -4 }, { 7768, 10, -4 }, { -33306, 10, -4 }, { -28345, 10, -4 }, { 29481, 10, -4 }, { 10333, 10, -4 }, { -28247, 10, -4 }, { -30725, 10, -4 }, { -3097, 10, -3 }, { 42419, 10, -4 }, { -25488, 10, -4 }, { 23077, 10, -4 }, { 22264, 10, -4 }, { 1036, 10, -3 }, { 33408, 10, -4 }, { 96, 10, -2 }, { 32649, 10, -4 }, { 20744, 10, -4 }, { -3121, 10, -4 }, { -9759, 10, -4 }, { 3137, 10, -4 }, { -27886, 10, -4 }, { -26529, 10, -4 }, { -15997, 10, -4 }, { 777, 10, -4 }, { -16674, 10, -4 }, { -619, 10, -3 }, { -44662, 10, -4 }, { -39603, 10, -4 }, { 9035, 10, -4 }, { 12097, 10, -4 }, { -35529, 10, -4 }, { -26384, 10, -4 }, { 19665, 10, -4 }, { 2034, 10, -4 }, { 30653, 10, -4 }, { 26701, 10, -4 }, { -3072, 10, -3 }, { -24021, 10, -4 }, { -41049, 10, -4 }, { -27762, 10, -4 }, { 41366, 10, -4 }, { 45425, 10, -4 }, { 5048, 10, -3 }, { 2541, 10, -4 }, { -32921, 10, -4 }, { -2598, 10, -3 }, { -15535, 10, -4 }, { 1607, 10, -4 }, { 42758, 10, -4 }, { 41323, 10, -4 }, { 20363, 10, -4 } }, z { { 1268, 10, -3 }, { 20892, 10, -4 }, { 862, 10, -4 }, { -8746, 10, -4 }, { 6021, 10, -4 }, { -8914, 10, -4 }, { -355, 10, -3 }, { -9125, 10, -4 }, { 13651, 10, -4 }, { -12905, 10, -4 }, { -344, 10, -3 }, { 12, 10, -3 }, { 10007, 10, -4 }, { -16899, 10, -4 }, { 9994, 10, -4 }, { 938, 10, -4 }, { 2788, 10, -4 }, { 9866, 10, -4 }, { -5383, 10, -4 }, { -11162, 10, -4 }, { 2998, 10, -4 }, { 16819, 10, -4 }, { -17279, 10, -4 }, { -10952, 10, -4 }, { -18031, 10, -4 }, { 24803, 10, -4 }, { 19004, 10, -4 }, { -18297, 10, -4 }, { -9009, 10, -4 }, { -4987, 10, -4 }, { 17, 10, -3 }, { -636, 10, -3 }, { 3952, 10, -4 }, { -2576, 10, -4 }, { 2578, 10, -4 }, { 9475, 10, -4 }, { 4087, 10, -4 }, { 10055, 10, -4 }, { -8118, 10, -4 }, { 1566, 10, -3 }, { 15428, 10, -4 }, { -17076, 10, -4 }, { -18825, 10, -4 }, { -25223, 10, -4 }, { 5053, 10, -4 }, { 20277, 10, -4 }, { -1879, 10, -3 }, { 2109, 10, -3 }, { -16919, 10, -4 }, { 8491, 10, -4 }, { -2218, 10, -3 }, { -24359, 10, -4 }, { 8645, 10, -4 }, { 25873, 10, -4 }, { -28898, 10, -4 }, { 28809, 10, -4 }, { 28644, 10, -4 }, { 28748, 10, -4 }, { 27105, 10, -4 }, { 9999, 10, -4 }, { 21645, 10, -4 }, { -13204, 10, -4 }, { -26194, 10, -4 }, { -1168, 10, -3 }, { -22828, 10, -4 }, { 1673, 10, -4 }, { -10397, 10, -4 }, { -3654, 10, -4 }, { 5463, 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 "042C037E00000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 691644, 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 { 50748, 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 18412544289062430125", "10864689 126 18048317739172826110", "11513181 2 18199472245883154998", "12107183 9 18408039594081463536", "12422481 6 18409168839783712170", "12788726 201 17761232294006978269", "13111901 51 18341904003977643633", "13726171 33 18046093655279175740", "14251764 38 18410857702217576726", "15664445 248 17694230971756588119", "15968369 153 17913195752858211543", "16112460 7 18335139829659964968", "338550 245 17969499501854875604", "3493558 16 18341899584366761554", "3633792 109 18263630807090523365", "3680242 22 18188204287217036354", "392239 28 18190170200953889958", "394071 54 18053386500899132153", "4112364 45 17552940438355308185", "4144715 1 18188497990224751322", "6700243 42 12324515360045225896", "79837 15 18336556026865267137" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68151, 10, -2 }, { 1394, 10, -2 }, { 615, 10, -2 }, { 186, 10, -2 }, { 399, 10, -2 }, { 16, 10, -2 }, { -37, 10, -2 }, { -1325, 10, -2 }, { -475, 10, -2 }, { -297, 10, -2 }, { -105, 10, -2 }, { -66, 10, -2 }, { 65, 10, -2 }, { -229, 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 { 1413668, 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 { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 7, 5, 79, 110, 99, 13, 56, 102, 4, 76, 70, 37, 96, 118, 61, 74, 16, 80, 34, 84, 91, 57, 2, 116, 38, 111, 46, 19, 53, 109, 119, 100, 35, 30, 36, 41, 58, 42, 49, 72, 45, 108, 40, 107, 62, 8, 68, 12, 71, 88, 17, 93, 77, 26, 67, 94, 83, 28, 85, 59, 97, 52, 39, 14, 25, 48, 113, 60, 15, 22, 104, 54, 112, 23, 105, 103, 29, 86, 75, 47, 43, 69, 78, 32, 81, 82, 21, 73, 50, 101, 11, 114, 1, 3, 27, 20, 92, 115, 63, 10, 6, 18, 9, 24, 44, 87, 51, 98, 31, 65, 95, 66, 64, 89, 55, 33, 117, 90, 106 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.34", "10 -0.73", "11 0.27", "12 0.36", "13 0.27", "15 0.14", "16 0.57", "17 -0.14", "18 -0.14", "19 0.57", "2 -0.34", "20 -0.15", "21 -0.15", "22 0.3", "23 0.36", "24 -0.14", "25 -0.15", "26 0.14", "28 0.14", "29 0.54", "3 -0.34", "30 0.09", "31 -0.15", "32 -0.15", "33 -0.14", "34 -0.15", "35 -0.15", "36 1.16", "39 0.36", "4 -0.57", "47 0.37", "48 0.37", "49 0.15", "5 -0.57", "50 0.15", "55 0.15", "6 -0.57", "62 0.37", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.9", "8 -0.73", "9 -0.73" } }, { 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 { 15, 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 { "10", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "1 9 donor", "6 17 18 20 21 24 25 rings", "6 30 31 32 33 34 35 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 8 } } }