PC-Compounds ::= { { id { id cid 44489948 }, 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, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, element { f, o, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38 }, aid2 { 39, 17, 24, 25, 27, 74, 33, 13, 18, 21, 20, 23, 25, 31, 33, 75, 33, 34, 76, 11, 12, 13, 40, 14, 41, 42, 15, 43, 44, 45, 46, 16, 47, 48, 16, 49, 50, 51, 52, 18, 19, 53, 54, 55, 20, 22, 56, 57, 58, 59, 60, 61, 62, 63, 64, 27, 28, 65, 26, 29, 26, 30, 66, 67, 68, 69, 70, 32, 71, 31, 72, 32, 73, 35, 36, 37, 77, 38, 78, 39, 79, 39, 80 }, order { single, single, single, double, single, single, 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, 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, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 17, above 2, top 18, bottom 19, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 17, top 20, bottom 22, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 7, top 28, bottom 27, below 65, 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, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { -2169, 10, -4 }, { -2565, 10, -4 }, { 21145, 10, -4 }, { 1079, 10, -4 }, { -4499, 10, -4 }, { -16715, 10, -4 }, { 539, 10, -4 }, { 3998, 10, -4 }, { 4177, 10, -4 }, { 525, 10, -4 }, { 10383, 10, -4 }, { 344, 10, -3 }, { -13882, 10, -4 }, { 2488, 10, -3 }, { 17948, 10, -4 }, { 27716, 10, -4 }, { -16192, 10, -4 }, { -1875, 10, -3 }, { -18003, 10, -4 }, { -13979, 10, -4 }, { -28423, 10, -4 }, { -32473, 10, -4 }, { 5683, 10, -4 }, { -1372, 10, -4 }, { 9356, 10, -4 }, { 4419, 10, -4 }, { 1132, 10, -3 }, { 16246, 10, -4 }, { -524, 10, -3 }, { 6292, 10, -4 }, { 2219, 10, -4 }, { -3521, 10, -4 }, { 676, 10, -4 }, { 2555, 10, -4 }, { 6658, 10, -4 }, { -3145, 10, -4 }, { 5059, 10, -4 }, { -4745, 10, -4 }, { -643, 10, -4 }, { 2117, 10, -4 }, { 8737, 10, -4 }, { 8903, 10, -4 }, { 1373, 10, -4 }, { -3217, 10, -4 }, { -20961, 10, -4 }, { -15193, 10, -4 }, { 31615, 10, -4 }, { 27003, 10, -4 }, { 19666, 10, -4 }, { 19827, 10, -4 }, { 26995, 10, -4 }, { 37981, 10, -4 }, { -23258, 10, -4 }, { -11798, 10, -4 }, { -28805, 10, -4 }, { -11567, 10, -4 }, { -17567, 10, -4 }, { -18803, 10, -4 }, { -265, 10, -2 }, { -37336, 10, -4 }, { -30814, 10, -4 }, { -35301, 10, -4 }, { -39486, 10, -4 }, { -33792, 10, -4 }, { -2616, 10, -4 }, { 19858, 10, -4 }, { 14595, 10, -4 }, { 25441, 10, -4 }, { 12455, 10, -4 }, { 19048, 10, -4 }, { -9375, 10, -4 }, { 10882, 10, -4 }, { -6779, 10, -4 }, { 4931, 10, -4 }, { 8263, 10, -4 }, { 8405, 10, -4 }, { 11116, 10, -4 }, { -6566, 10, -4 }, { 8253, 10, -4 }, { -9181, 10, -4 } }, y { { 17603, 10, -4 }, { -106, 10, -3 }, { -28402, 10, -4 }, { -5855, 10, -3 }, { 12128, 10, -4 }, { 21501, 10, -4 }, { -30463, 10, -4 }, { -7824, 10, -4 }, { -4482, 10, -4 }, { 30525, 10, -4 }, { 31529, 10, -4 }, { 41301, 10, -4 }, { 31592, 10, -4 }, { 31025, 10, -4 }, { 40778, 10, -4 }, { 41692, 10, -4 }, { -2714, 10, -4 }, { 8439, 10, -4 }, { -1685, 10, -3 }, { -27991, 10, -4 }, { 25457, 10, -4 }, { -1916, 10, -3 }, { -39854, 10, -4 }, { -2878, 10, -4 }, { -25115, 10, -4 }, { -14606, 10, -4 }, { -52314, 10, -4 }, { -33041, 10, -4 }, { 7264, 10, -4 }, { -16246, 10, -4 }, { -6194, 10, -4 }, { 5536, 10, -4 }, { 1121, 10, -4 }, { 1153, 10, -4 }, { -5943, 10, -4 }, { 13806, 10, -4 }, { -388, 10, -4 }, { 19361, 10, -4 }, { 12264, 10, -4 }, { 2085, 10, -3 }, { 40898, 10, -4 }, { 23376, 10, -4 }, { 5125, 10, -3 }, { 40008, 10, -4 }, { 30858, 10, -4 }, { 41636, 10, -4 }, { 32399, 10, -4 }, { 21106, 10, -4 }, { 31429, 10, -4 }, { 48978, 10, -4 }, { 5163, 10, -3 }, { 40608, 10, -4 }, { -1777, 10, -4 }, { 6776, 10, -4 }, { 7775, 10, -4 }, { -17701, 10, -4 }, { -25591, 10, -4 }, { -37496, 10, -4 }, { 34946, 10, -4 }, { 2673, 10, -3 }, { 18218, 10, -4 }, { -1244, 10, -3 }, { -17684, 10, -4 }, { -29366, 10, -4 }, { -42858, 10, -4 }, { -50406, 10, -4 }, { -59486, 10, -4 }, { -30737, 10, -4 }, { -23669, 10, -4 }, { -39539, 10, -4 }, { 16587, 10, -4 }, { -25327, 10, -4 }, { 13801, 10, -4 }, { -66575, 10, -4 }, { -16608, 10, -4 }, { -13728, 10, -4 }, { -1581, 10, -3 }, { 19924, 10, -4 }, { -5908, 10, -4 }, { 29212, 10, -4 } }, z { { 103941, 10, -4 }, { -24073, 10, -4 }, { -13423, 10, -4 }, { -19656, 10, -4 }, { 39499, 10, -4 }, { -32487, 10, -4 }, { -24214, 10, -4 }, { 30635, 10, -4 }, { 53487, 10, -4 }, { -47692, 10, -4 }, { -35975, 10, -4 }, { -58223, 10, -4 }, { -42728, 10, -4 }, { -40744, 10, -4 }, { -62957, 10, -4 }, { -51274, 10, -4 }, { -28405, 10, -4 }, { -38543, 10, -4 }, { -34507, 10, -4 }, { -24563, 10, -4 }, { -24613, 10, -4 }, { -39015, 10, -4 }, { -34119, 10, -4 }, { -10554, 10, -4 }, { -14747, 10, -4 }, { -5647, 10, -4 }, { -27321, 10, -4 }, { -42722, 10, -4 }, { -1767, 10, -4 }, { 8107, 10, -4 }, { 1689, 10, -3 }, { 11965, 10, -4 }, { 41097, 10, -4 }, { 66363, 10, -4 }, { 7765, 10, -3 }, { 67772, 10, -4 }, { 90344, 10, -4 }, { 80466, 10, -4 }, { 91751, 10, -4 }, { -52606, 10, -4 }, { -30496, 10, -4 }, { -28824, 10, -4 }, { -54074, 10, -4 }, { -66841, 10, -4 }, { -51093, 10, -4 }, { -38469, 10, -4 }, { -32209, 10, -4 }, { -44922, 10, -4 }, { -68432, 10, -4 }, { -6998, 10, -3 }, { -46686, 10, -4 }, { -54953, 10, -4 }, { -20042, 10, -4 }, { -46843, 10, -4 }, { -42853, 10, -4 }, { -43358, 10, -4 }, { -14491, 10, -4 }, { -27161, 10, -4 }, { -19472, 10, -4 }, { -30871, 10, -4 }, { -16772, 10, -4 }, { -47165, 10, -4 }, { -30734, 10, -4 }, { -42775, 10, -4 }, { -40638, 10, -4 }, { -20785, 10, -4 }, { -34932, 10, -4 }, { -37265, 10, -4 }, { -4694, 10, -3 }, { -51088, 10, -4 }, { -5434, 10, -4 }, { 11956, 10, -4 }, { 18116, 10, -4 }, { -1574, 10, -3 }, { 33478, 10, -4 }, { 53284, 10, -4 }, { 76693, 10, -4 }, { 59549, 10, -4 }, { 99134, 10, -4 }, { 81581, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.02" }, value sval "02A6DCDC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 118546, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55871, 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 { "10190206 1 14950293223944065574", "10411042 1 15237695890651651878", "11146346 60 15311431107995170889", "11297750 10 14951146637997965927", "11991303 11 15312555899425773156", "12539745 222 14573152867210665047", "12539747 164 15737312660047701619", "13911987 19 15318188693100436245", "15264996 74 15094409541670328380", "15324884 4 17045069522481633046", "16114785 44 14799717146260283702", "22019808 50 15377863566244322432", "23523766 6 14725974379039785590", "4409770 3 15892122875315063655", "44802255 64 15671444156816378757", "4938544 92 15593482129645448489", "504843 32 15674256767832515174", "5372103 7 15241629608517534612", "6086070 43 14600989524991804305", "6677587 24 12720442750858272668", "6698420 124 16405557435197603859", "9982175 41 15376745276549692141" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 75193, 10, -2 }, { 2267, 10, -2 }, { 689, 10, -2 }, { 232, 10, -2 }, { 8217, 10, -2 }, { 479, 10, -2 }, { -73, 10, -2 }, { -2296, 10, -2 }, { 308, 10, -2 }, { -1764, 10, -2 }, { 356, 10, -2 }, { -558, 10, -2 }, { -82, 10, -2 }, { 291, 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 { 1580647, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 423, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.02" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 13, 20, 8, 16, 22, 17, 9, 18, 15, 7, 10, 3, 14, 12, 5, 19, 6, 23, 4, 2, 11 } } } } }, 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 -0.19", "13 0.27", "17 0.28", "18 0.27", "2 -0.36", "20 0.3", "21 0.27", "23 0.3", "24 0.08", "25 0.54", "26 0.09", "27 0.28", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.12", "32 -0.15", "33 0.69", "34 0.12", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.19", "4 -0.68", "5 -0.57", "6 -0.81", "7 -0.66", "71 0.15", "72 0.15", "73 0.15", "74 0.4", "75 0.37", "76 0.37", "77 0.15", "78 0.15", "79 0.15", "8 -0.55", "80 0.15", "9 -0.55" } }, { 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 { 122, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 cation", "1 8 donor", "1 9 donor", "6 10 11 12 14 15 16 rings", "6 24 26 29 30 31 32 rings", "6 34 35 36 37 38 39 rings" } } }, count { heavy-atom 39, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }