PC-Compounds ::= { { id { id cid 22200192 }, 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 }, element { s, o, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 27, 30, 30, 30, 31, 31, 31 }, aid2 { 20, 24, 17, 19, 26, 18, 28, 30, 29, 31, 28, 29, 12, 13, 16, 14, 15, 17, 18, 20, 42, 14, 32, 33, 15, 34, 35, 36, 37, 38, 39, 18, 40, 41, 19, 22, 21, 23, 28, 25, 43, 24, 27, 29, 26, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, double, single, single, double, single, single, single, single, 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, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 3215, 10, -3 }, { -52672, 10, -4 }, { -69386, 10, -4 }, { 6078, 10, -4 }, { 31874, 10, -4 }, { 53398, 10, -4 }, { 4753, 10, -3 }, { 65976, 10, -4 }, { -18226, 10, -4 }, { -432, 10, -2 }, { 1669, 10, -3 }, { -18572, 10, -4 }, { -30233, 10, -4 }, { -30983, 10, -4 }, { -42968, 10, -4 }, { -614, 10, -3 }, { -54103, 10, -4 }, { 611, 10, -3 }, { -67466, 10, -4 }, { 29515, 10, -4 }, { 40406, 10, -4 }, { -78983, 10, -4 }, { 51476, 10, -4 }, { 48362, 10, -4 }, { -88767, 10, -4 }, { -82435, 10, -4 }, { 64802, 10, -4 }, { 40465, 10, -4 }, { 56598, 10, -4 }, { 31433, 10, -4 }, { 6127, 10, -3 }, { -18623, 10, -4 }, { -9934, 10, -4 }, { -30033, 10, -4 }, { -30571, 10, -4 }, { -31412, 10, -4 }, { -30613, 10, -4 }, { -51632, 10, -4 }, { -43584, 10, -4 }, { -597, 10, -3 }, { -5656, 10, -4 }, { 15243, 10, -4 }, { -80278, 10, -4 }, { -99136, 10, -4 }, { -85636, 10, -4 }, { 67365, 10, -4 }, { 64967, 10, -4 }, { 72827, 10, -4 }, { 41258, 10, -4 }, { 24222, 10, -4 }, { 2813, 10, -3 }, { 71736, 10, -4 }, { 60329, 10, -4 }, { 57487, 10, -4 } }, y { { -12175, 10, -4 }, { -392, 10, -3 }, { -8695, 10, -4 }, { -11305, 10, -4 }, { 32546, 10, -4 }, { -32079, 10, -4 }, { 31905, 10, -4 }, { -23025, 10, -4 }, { 163, 10, -3 }, { -4234, 10, -4 }, { 8942, 10, -4 }, { -2783, 10, -4 }, { 9478, 10, -4 }, { -11287, 10, -4 }, { 1335, 10, -4 }, { 9429, 10, -4 }, { -3726, 10, -4 }, { 879, 10, -4 }, { -2919, 10, -4 }, { 4582, 10, -4 }, { 1159, 10, -3 }, { 2825, 10, -4 }, { 295, 10, -3 }, { -10247, 10, -4 }, { 435, 10, -4 }, { -6607, 10, -4 }, { 7616, 10, -4 }, { 25916, 10, -4 }, { -21852, 10, -4 }, { 46818, 10, -4 }, { -44022, 10, -4 }, { 5899, 10, -4 }, { -891, 10, -3 }, { 12527, 10, -4 }, { 18628, 10, -4 }, { -14166, 10, -4 }, { -20545, 10, -4 }, { 7817, 10, -4 }, { -7071, 10, -4 }, { 18579, 10, -4 }, { 12316, 10, -4 }, { 18987, 10, -4 }, { 8094, 10, -4 }, { 3466, 10, -4 }, { -1065, 10, -3 }, { 1734, 10, -3 }, { 8521, 10, -4 }, { 81, 10, -3 }, { 51076, 10, -4 }, { 50561, 10, -4 }, { 49731, 10, -4 }, { -41762, 10, -4 }, { -486, 10, -2 }, { -51017, 10, -4 } }, z { { -3293, 10, -4 }, { 24001, 10, -4 }, { -6133, 10, -4 }, { -11195, 10, -4 }, { -4956, 10, -4 }, { -5675, 10, -4 }, { 11779, 10, -4 }, { 11219, 10, -4 }, { -9919, 10, -4 }, { 2879, 10, -4 }, { -5634, 10, -4 }, { 4099, 10, -4 }, { -13118, 10, -4 }, { 6748, 10, -4 }, { -10704, 10, -4 }, { -1255, 10, -3 }, { 11762, 10, -4 }, { -9771, 10, -4 }, { 5959, 10, -4 }, { -2208, 10, -4 }, { 1906, 10, -4 }, { 10609, 10, -4 }, { 4311, 10, -4 }, { 1874, 10, -4 }, { 667, 10, -4 }, { -9308, 10, -4 }, { 8903, 10, -4 }, { 3539, 10, -4 }, { 3079, 10, -4 }, { -3864, 10, -4 }, { -5006, 10, -4 }, { 10832, 10, -4 }, { 6842, 10, -4 }, { -23649, 10, -4 }, { -7051, 10, -4 }, { 17304, 10, -4 }, { 873, 10, -4 }, { -12314, 10, -4 }, { -17716, 10, -4 }, { -6499, 10, -4 }, { -23119, 10, -4 }, { -4994, 10, -4 }, { 19955, 10, -4 }, { 758, 10, -4 }, { -18799, 10, -4 }, { 4575, 10, -4 }, { 19812, 10, -4 }, { 5902, 10, -4 }, { -61, 10, -2 }, { -11177, 10, -4 }, { 615, 10, -3 }, { -7248, 10, -4 }, { 4884, 10, -4 }, { -12507, 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 "0152BF8000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 754093, 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 { "10162869 55 18200020863308246933", "10411042 1 18267304219551554510", "10533779 47 18262249841755112539", "11505856 67 16534561184522769244", "117089 54 18049729521263329106", "12342043 65 18114460072427710476", "12616971 3 17917705811984117709", "13150687 139 11675170225169845938", "13533116 47 18409732867594173888", "13673619 4 18040718018049314110", "13782708 43 18186519886642223367", "13914758 101 18411140200208549481", "14216079 64 18114463366478189643", "14347424 109 18412824698597178984", "15131766 46 17912356825750586293", "15183329 4 16773524360399670585", "15348495 7 18115593784916942185", "15419008 47 17749101188876087325", "15419008 91 17241591966629391037", "15475509 35 17386272213492521362", "19301679 30 18128819638784335526", "20505436 4 17702380853058938332", "21130935 74 18410858806725902195", "21150785 3 12035452735712448239", "21315759 40 17846777412694458043", "21344244 78 18060411384037065360", "21781051 124 15864368947283416355", "21792934 111 18260263049997914709", "22033318 11 17986416419644800824", "22956985 138 14854100172749933536", "23559900 14 17603305968507241140", "249057 25 17846510218578861881", "255183 451 18270127799623618630", "3178227 256 18407757041521271778", "3383291 50 17240768411166415547", "34797466 226 17022905674631456916", "397830 11 17824549793101670081", "4073 2 18115871982359053739", "59755656 215 16950279586169949459", "68570916 9 18201715219654408951", "86090 222 17749395828107025074", "9831232 110 17749114395557656427", "9962374 69 18410846685795430182" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58579, 10, -2 }, { 2513, 10, -2 }, { 375, 10, -2 }, { 13, 10, -1 }, { 4001, 10, -2 }, { 142, 10, -2 }, { -25, 10, -2 }, { -989, 10, -2 }, { -56, 10, -1 }, { -1298, 10, -2 }, { 38, 10, -2 }, { 138, 10, -2 }, { 1, 10, -2 }, { 9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1231846, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 332, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 51, 100, 132, 184, 86, 76, 34, 193, 175, 194, 106, 119, 12, 77, 177, 72, 121, 140, 170, 89, 120, 192, 32, 59, 144, 92, 43, 139, 70, 79, 23, 135, 191, 173, 110, 133, 4, 28, 169, 182, 20, 152, 65, 180, 30, 67, 35, 113, 47, 49, 63, 41, 157, 129, 151, 145, 88, 81, 128, 142, 122, 166, 57, 14, 162, 68, 137, 45, 164, 124, 163, 99, 38, 171, 146, 188, 56, 82, 85, 181, 52, 95, 90, 158, 156, 141, 46, 130, 93, 131, 31, 16, 53, 103, 40, 87, 96, 174, 105, 114, 13, 123, 126, 186, 168, 118, 42, 61, 147, 161, 117, 183, 78, 187, 73, 102, 150, 148, 155, 189, 136, 33, 165, 195, 115, 109, 11, 138, 75, 153, 176, 26, 179, 58, 112, 178, 24, 134, 172, 74, 167, 159, 80, 107, 48, 64, 125, 149, 25, 190, 44, 19, 116, 69, 127, 54, 104, 83, 22, 97, 71, 21, 111, 60, 143, 84, 62, 18, 3, 154, 37, 185, 108, 160, 101, 98, 8, 66, 39, 9, 29, 5, 94, 17, 15, 55, 10, 91, 6, 50, 7, 2, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.08", "10 -0.66", "11 -0.49", "12 0.27", "13 0.27", "14 0.3", "15 0.3", "16 0.33", "17 0.71", "18 0.57", "19 0.05", "2 -0.57", "20 0.1", "21 -0.09", "22 -0.15", "23 -0.18", "24 -0.05", "25 -0.15", "26 -0.01", "27 0.18", "28 0.81", "29 0.81", "3 -0.28", "30 0.28", "31 0.28", "4 -0.57", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "5 -0.43", "6 -0.43", "7 -0.57", "8 -0.57", "9 -0.81" } }, { 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 { 112, 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 { "10", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "5 1 20 21 23 24 rings", "5 3 19 22 25 26 rings", "6 9 10 12 13 14 15 rings" } } }, count { heavy-atom 31, 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 5 } } }