PC-Compound ::= { id { id cid 3343 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 22 }, aid2 { 9, 37, 17, 41, 18, 42, 21, 43, 6, 8, 28, 7, 10, 23, 11, 24, 25, 9, 26, 27, 12, 29, 30, 31, 32, 13, 14, 15, 16, 19, 33, 20, 34, 18, 35, 17, 36, 22, 22, 21, 38, 21, 39, 40 }, order { 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, double, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 10, below 23, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 12, below 29, parity any, 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 }, conformers { { x { { -22513, 10, -4 }, { -50411, 10, -4 }, { -64399, 10, -4 }, { 75613, 10, -4 }, { 2456, 10, -4 }, { 14535, 10, -4 }, { 26984, 10, -4 }, { -9468, 10, -4 }, { -22136, 10, -4 }, { 14241, 10, -4 }, { 39998, 10, -4 }, { -34649, 10, -4 }, { 4541, 10, -3 }, { 46283, 10, -4 }, { -43777, 10, -4 }, { -36699, 10, -4 }, { -48234, 10, -4 }, { -55312, 10, -4 }, { 57433, 10, -4 }, { 58306, 10, -4 }, { 63882, 10, -4 }, { -57543, 10, -4 }, { 14605, 10, -4 }, { 26462, 10, -4 }, { 27091, 10, -4 }, { -9886, 10, -4 }, { -9492, 10, -4 }, { 2508, 10, -4 }, { -22021, 10, -4 }, { 6526, 10, -4 }, { 23495, 10, -4 }, { 12853, 10, -4 }, { 40449, 10, -4 }, { 42083, 10, -4 }, { -421, 10, -2 }, { -29604, 10, -4 }, { -14242, 10, -4 }, { 61669, 10, -4 }, { 63291, 10, -4 }, { -66514, 10, -4 }, { -42973, 10, -4 }, { -71746, 10, -4 }, { 77993, 10, -4 } }, y { { 8985, 10, -4 }, { -28893, 10, -4 }, { 13542, 10, -4 }, { -9925, 10, -4 }, { 9866, 10, -4 }, { 3542, 10, -4 }, { 1074, 10, -3 }, { 3654, 10, -4 }, { 10251, 10, -4 }, { -11296, 10, -4 }, { 5208, 10, -4 }, { 389, 10, -3 }, { 10516, 10, -4 }, { -5075, 10, -4 }, { 11787, 10, -4 }, { -9689, 10, -4 }, { -15555, 10, -4 }, { 5923, 10, -4 }, { 5407, 10, -4 }, { -10185, 10, -4 }, { -4945, 10, -4 }, { -7748, 10, -4 }, { 4449, 10, -4 }, { 2145, 10, -3 }, { 10263, 10, -4 }, { -6856, 10, -4 }, { 4257, 10, -4 }, { 19813, 10, -4 }, { 20983, 10, -4 }, { -16885, 10, -4 }, { -16352, 10, -4 }, { -12819, 10, -4 }, { 18561, 10, -4 }, { -9182, 10, -4 }, { 2244, 10, -3 }, { -15815, 10, -4 }, { 12743, 10, -4 }, { 9574, 10, -4 }, { -18237, 10, -4 }, { -12382, 10, -4 }, { -32732, 10, -4 }, { 7867, 10, -4 }, { -5138, 10, -4 } }, z { { -22184, 10, -4 }, { -463, 10, -4 }, { 16336, 10, -4 }, { 11766, 10, -4 }, { -7906, 10, -4 }, { -2521, 10, -4 }, { -8017, 10, -4 }, { -2389, 10, -4 }, { -7976, 10, -4 }, { -6193, 10, -4 }, { -2722, 10, -4 }, { -2327, 10, -4 }, { 8874, 10, -4 }, { -9561, 10, -4 }, { 4447, 10, -4 }, { -4057, 10, -4 }, { 115, 10, -3 }, { 9654, 10, -4 }, { 13764, 10, -4 }, { -4672, 10, -4 }, { 6991, 10, -4 }, { 8006, 10, -4 }, { 8425, 10, -4 }, { -5609, 10, -4 }, { -18998, 10, -4 }, { -529, 10, -3 }, { 8566, 10, -4 }, { -5664, 10, -4 }, { -5693, 10, -4 }, { -808, 10, -4 }, { -3316, 10, -4 }, { -16957, 10, -4 }, { 14228, 10, -4 }, { -18699, 10, -4 }, { 5765, 10, -4 }, { -9544, 10, -4 }, { -25652, 10, -4 }, { 22863, 10, -4 }, { -10001, 10, -4 }, { 12036, 10, -4 }, { -5417, 10, -4 }, { 1924, 10, -3 }, { 19892, 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 "00000D0F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 506935, 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 { 45675, 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 { "10 15 17418093256072226376", "10087517 78 11240008836505549843", "10319926 262 18201449077251956893", "106641 1 15482671312764127599", "11089746 13 10735875058672650998", "11315181 36 18411982494650273029", "11524674 6 18413108364213406535", "117890 112 13973963208137654564", "12166972 35 18040156223685357524", "12596602 18 18202001057790170402", "12616971 3 17894920658745232469", "13167372 99 16343708690543505928", "13533116 47 17060063593379009798", "13668630 136 14996005428168441264", "13862211 1 17822008730833887622", "1420 363 16950004733425952536", "14251764 18 18260830427988121718", "14528608 73 8574714589761244700", "14849402 71 18269273642097971592", "15048467 5 13542462068729390568", "15142383 8 17275385366034833792", "15183329 4 16515401880690763586", "15188451 53 18339356482928348327", "15326921 28 18050003290905252401", "15348495 7 18130786810429363528", "15716309 27 17967254195383044424", "17093844 174 17846776300382058201", "17349148 13 17095528387438761532", "17780758 139 18413672418204946753", "17844677 252 17967814942388034844", "17857418 61 17603861217473563026", "17913733 40 17275112720915226711", "18222031 100 16660358208226124524", "18927931 339 16660364775399716655", "20028762 73 18334011735310144842", "20281389 69 14979959159456447961", "21130935 74 18342458153664758266", "21150785 3 11530488826400508544", "21623969 137 17846500344285706110", "220451 1 18261116266071518702", "22061861 79 14345791660471709858", "22289505 5 10665225943884248574", "23035841 295 18186523197982471691", "23081809 10 18260555566459447285", "23198884 109 9871753490220719881", "23402539 116 16588021308038108005", "23516275 100 9222359876764211150", "23522609 53 17824576060405040189", "23559900 14 18268423719851709009", "2748736 6 12823297892447622074", "2767999 5 13326854422375091912", "29717793 49 15140676960870371814", "300161 21 14476957883238855516", "312425 54 18342462521313779747", "328310 630 13182732693027290466", "34797466 226 12252193969316073006", "351380 3 17385724703060201000", "3663271 9 18342458183549674832", "465052 167 17095527279906878574", "5104073 3 18339368585988063017", "5364581 5 17845084254707898225", "543368 44 11887957653245538499", "559249 180 18260267460960475631", "7495541 125 18409729607930605436" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42429, 10, -2 }, { 2033, 10, -2 }, { 167, 10, -2 }, { 132, 10, -2 }, { 919, 10, -2 }, { 83, 10, -2 }, { 12, 10, -2 }, { 384, 10, -2 }, { -928, 10, -2 }, { -211, 10, -2 }, { -1, 10, -1 }, { 9, 10, -2 }, { -34, 10, -2 }, { -14, 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 { 893348, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2389, 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 { 2, 20, 50, 78, 100, 82, 64, 129, 77, 46, 44, 43, 107, 80, 122, 30, 18, 85, 6, 75, 21, 124, 96, 104, 130, 118, 76, 59, 65, 40, 8, 32, 128, 42, 63, 25, 13, 22, 73, 120, 45, 108, 52, 60, 35, 74, 126, 51, 102, 84, 99, 28, 36, 70, 112, 101, 29, 49, 24, 105, 116, 72, 110, 98, 23, 12, 61, 91, 86, 54, 47, 69, 93, 111, 103, 26, 57, 10, 4, 117, 71, 16, 62, 127, 67, 66, 34, 55, 113, 123, 31, 88, 1, 68, 41, 53, 19, 39, 15, 33, 83, 94, 14, 38, 106, 92, 79, 109, 37, 121, 90, 7, 119, 9, 95, 81, 114, 17, 58, 125, 5, 48, 87, 27, 11, 115, 89, 97, 3, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "33", "1 -0.68", "11 -0.14", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 0.08", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.08", "22 -0.15", "28 0.36", "3 -0.53", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.4", "38 0.15", "39 0.15", "4 -0.53", "40 0.15", "41 0.45", "42 0.45", "43 0.45", "5 -0.9", "6 0.27", "7 0.14", "8 0.27", "9 0.42" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "9", "1 1 acceptor", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "6 11 13 14 19 20 21 rings", "6 12 15 16 17 18 22 rings" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } }