PC-Compounds ::= { { id { id cid 119205 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 25, 25, 25, 26, 26, 26 }, aid2 { 9, 12, 12, 19, 25, 20, 26, 23, 41, 24, 42, 8, 9, 10, 27, 11, 12, 28, 29, 30, 13, 31, 32, 14, 33, 34, 15, 16, 17, 18, 19, 35, 21, 36, 20, 37, 22, 38, 23, 24, 23, 39, 24, 40, 43, 44, 45, 46, 47, 48 }, order { 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, double, single, double, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 9, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 11, bottom 12, below 28, parity clockwise, 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 }, conformers { { x { { 39499, 10, -4 }, { 44876, 10, -4 }, { -38221, 10, -4 }, { 485, 10, -4 }, { -42646, 10, -4 }, { -18914, 10, -4 }, { 17182, 10, -4 }, { 23948, 10, -4 }, { 2898, 10, -3 }, { 886, 10, -3 }, { 26322, 10, -4 }, { 37165, 10, -4 }, { -4906, 10, -4 }, { 1425, 10, -3 }, { -15279, 10, -4 }, { -6985, 10, -4 }, { 1294, 10, -3 }, { 4644, 10, -4 }, { -28023, 10, -4 }, { 177, 10, -3 }, { -19729, 10, -4 }, { -6526, 10, -4 }, { -30247, 10, -4 }, { -7962, 10, -4 }, { -35111, 10, -4 }, { -6372, 10, -4 }, { 10827, 10, -4 }, { 18742, 10, -4 }, { 32406, 10, -4 }, { 27003, 10, -4 }, { 7703, 10, -4 }, { 13909, 10, -4 }, { 34845, 10, -4 }, { 29243, 10, -4 }, { -12928, 10, -4 }, { 1029, 10, -4 }, { 20499, 10, -4 }, { 5685, 10, -4 }, { -21402, 10, -4 }, { -14062, 10, -4 }, { -48678, 10, -4 }, { -18111, 10, -4 }, { -27919, 10, -4 }, { -31861, 10, -4 }, { -44369, 10, -4 }, { -91, 10, -3 }, { -691, 10, -3 }, { -16557, 10, -4 } }, y { { -23597, 10, -4 }, { -7059, 10, -4 }, { -23076, 10, -4 }, { 43965, 10, -4 }, { -4237, 10, -4 }, { 39305, 10, -4 }, { -17848, 10, -4 }, { -607, 10, -3 }, { -25865, 10, -4 }, { -26063, 10, -4 }, { 5745, 10, -4 }, { -11979, 10, -4 }, { -20249, 10, -4 }, { 14723, 10, -4 }, { -24383, 10, -4 }, { -10861, 10, -4 }, { 25276, 10, -4 }, { 12296, 10, -4 }, { -19007, 10, -4 }, { 33588, 10, -4 }, { -5486, 10, -4 }, { 20612, 10, -4 }, { -9559, 10, -4 }, { 31257, 10, -4 }, { -32764, 10, -4 }, { 41336, 10, -4 }, { -14984, 10, -4 }, { -2911, 10, -4 }, { -2232, 10, -3 }, { -36599, 10, -4 }, { -36351, 10, -4 }, { -27073, 10, -4 }, { 11721, 10, -4 }, { 2442, 10, -4 }, { -31724, 10, -4 }, { -7723, 10, -4 }, { 27107, 10, -4 }, { 4135, 10, -4 }, { 1848, 10, -4 }, { 18754, 10, -4 }, { -8172, 10, -4 }, { 46375, 10, -4 }, { -28878, 10, -4 }, { -42239, 10, -4 }, { -34831, 10, -4 }, { 3392, 10, -3 }, { 50651, 10, -4 }, { 37818, 10, -4 } }, z { { 954, 10, -4 }, { -13967, 10, -4 }, { 7908, 10, -4 }, { -8294, 10, -4 }, { -12039, 10, -4 }, { 11054, 10, -4 }, { 5272, 10, -4 }, { -1659, 10, -4 }, { 10399, 10, -4 }, { -4616, 10, -4 }, { 7643, 10, -4 }, { -5866, 10, -4 }, { -6573, 10, -4 }, { 8528, 10, -4 }, { 1654, 10, -4 }, { -16569, 10, -4 }, { -379, 10, -4 }, { 18233, 10, -4 }, { -156, 10, -4 }, { 439, 10, -4 }, { -18379, 10, -4 }, { 19051, 10, -4 }, { -10174, 10, -4 }, { 10155, 10, -4 }, { 17901, 10, -4 }, { -2052, 10, -3 }, { 13703, 10, -4 }, { -10729, 10, -4 }, { 20183, 10, -4 }, { 11137, 10, -4 }, { -944, 10, -4 }, { -14316, 10, -4 }, { 4124, 10, -4 }, { 177, 10, -2 }, { 9281, 10, -4 }, { -23183, 10, -4 }, { -7971, 10, -4 }, { 25317, 10, -4 }, { -26222, 10, -4 }, { 26656, 10, -4 }, { -5498, 10, -4 }, { 4423, 10, -4 }, { 25192, 10, -4 }, { 1347, 10, -3 }, { 23373, 10, -4 }, { -26435, 10, -4 }, { -2622, 10, -3 }, { -1859, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001D1A50000000D" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 841499, 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 { 40597, 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 { "10165383 225 17111300061511373633", "104564 63 18201156529754669806", "1100329 8 16826700796614598374", "11582403 64 15074521304162835853", "12156800 1 17483164471528279765", "12160290 23 17984417439049380594", "12293681 4 18337667499644997547", "12788726 201 18123178022488120835", "128993 33 17253690090073503593", "13052359 8 17762329224496773442", "14363568 33 18050578626910260880", "14386348 128 17114092825330323017", "14866123 147 17040906573917478322", "151778 21 17544197542084864121", "15210252 30 18261668263800716140", "17138139 8 17047338819897266653", "17357779 13 17988351594690502318", "18785283 64 17758401059965517866", "21641784 216 18265354888203259716", "23419403 2 15960408220851771398", "23559900 14 17824256236414182407", "238 59 17476318031733938023", "24893992 56 18265321830489153421", "35225 105 17617123316195427751", "6287921 2 17469326293275112871", "6438718 38 17629752383897859527", "6786 2 16895132794125054838", "81228 2 18199178486877295362" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49985, 10, -2 }, { 612, 10, -2 }, { 59, 10, -1 }, { 185, 10, -2 }, { 732, 10, -2 }, { 132, 10, -2 }, { -5, 10, -2 }, { -23, 10, -1 }, { 5, 10, -1 }, { -608, 10, -2 }, { -66, 10, -2 }, { 25, 10, -2 }, { -106, 10, -2 }, { 54, 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 { 1076073, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2775, 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 { 13, 6, 232, 240, 200, 203, 88, 45, 196, 93, 168, 219, 258, 207, 122, 95, 218, 198, 1, 48, 250, 28, 161, 193, 40, 142, 112, 202, 188, 99, 248, 146, 113, 224, 105, 167, 44, 201, 170, 24, 92, 252, 20, 256, 242, 69, 46, 130, 176, 243, 32, 247, 42, 173, 82, 149, 5, 235, 227, 185, 259, 223, 228, 205, 179, 90, 14, 194, 204, 220, 182, 47, 56, 2, 79, 210, 222, 260, 234, 191, 229, 23, 7, 166, 197, 165, 238, 97, 60, 253, 126, 195, 87, 15, 54, 251, 209, 241, 19, 246, 221, 261, 206, 192, 217, 71, 152, 184, 135, 145, 158, 8, 190, 117, 245, 151, 35, 257, 21, 169, 225, 114, 128, 57, 178, 157, 39, 214, 186, 148, 83, 41, 213, 108, 84, 38, 208, 230, 91, 70, 31, 120, 244, 127, 155, 264, 177, 3, 30, 36, 74, 226, 129, 43, 159, 51, 172, 153, 81, 231, 58, 100, 237, 199, 115, 239, 78, 89, 183, 180, 107, 123, 249, 162, 263, 143, 101, 119, 68, 65, 27, 236, 103, 163, 175, 55, 96, 160, 17, 233, 189, 33, 150, 121, 211, 111, 53, 118, 187, 147, 131, 75, 216, 181, 116, 144, 137, 156, 133, 262, 72, 18, 140, 52, 136, 102, 22, 132, 9, 254, 109, 16, 64, 80, 124, 77, 106, 164, 12, 141, 25, 134, 154, 174, 37, 10, 94, 34, 98, 67, 139, 110, 212, 171, 138, 50, 66, 4, 62, 255, 104, 63, 11, 29, 73, 49, 85, 76, 215, 86, 26, 59, 125, 61 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.43", "10 0.14", "11 0.14", "12 0.66", "13 -0.14", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.57", "20 0.08", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 0.28", "26 0.28", "3 -0.36", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.45", "42 0.45", "5 -0.53", "6 -0.53", "8 0.06", "9 0.28" } }, { 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 { 68, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 1 7 8 9 12 rings", "6 13 15 16 19 21 23 rings", "6 14 17 18 20 22 24 rings" } } }, count { heavy-atom 26, 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 16 } } }