PC-Compounds ::= { { id { id cid 4668743 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 15, 16, 16, 17, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 7, 15, 14, 18, 6, 14, 19, 9, 18, 34, 7, 11, 16, 9, 13, 25, 26, 27, 28, 11, 17, 18, 29, 14, 15, 20, 21, 30, 31, 22, 17, 32, 33, 35, 36, 37, 23, 38, 39, 40, 41, 24, 42, 24, 43, 44 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -22615, 10, -4 }, { -40881, 10, -4 }, { 31889, 10, -4 }, { -18132, 10, -4 }, { 37624, 10, -4 }, { -7154, 10, -4 }, { -7945, 10, -4 }, { 617, 10, -2 }, { 50583, 10, -4 }, { 16394, 10, -4 }, { 5277, 10, -4 }, { -35894, 10, -4 }, { 63207, 10, -4 }, { -3174, 10, -3 }, { -33012, 10, -4 }, { 3327, 10, -4 }, { 15411, 10, -4 }, { 29003, 10, -4 }, { -1473, 10, -3 }, { -43943, 10, -4 }, { 74742, 10, -4 }, { -38127, 10, -4 }, { -48937, 10, -4 }, { -46047, 10, -4 }, { 59708, 10, -4 }, { 71137, 10, -4 }, { 52488, 10, -4 }, { 50217, 10, -4 }, { 6284, 10, -4 }, { 64954, 10, -4 }, { 53995, 10, -4 }, { 2845, 10, -4 }, { 23862, 10, -4 }, { 34707, 10, -4 }, { -2328, 10, -3 }, { -12032, 10, -4 }, { -6507, 10, -4 }, { -46406, 10, -4 }, { 73157, 10, -4 }, { 7565, 10, -3 }, { 84217, 10, -4 }, { -35961, 10, -4 }, { -55131, 10, -4 }, { -49951, 10, -4 } }, y { { 1049, 10, -3 }, { -22309, 10, -4 }, { -19548, 10, -4 }, { -17201, 10, -4 }, { 262, 10, -3 }, { -7903, 10, -4 }, { 4642, 10, -4 }, { -398, 10, -4 }, { 55, 10, -4 }, { -3268, 10, -4 }, { -11705, 10, -4 }, { -59, 10, -3 }, { 1282, 10, -3 }, { -14065, 10, -4 }, { 11005, 10, -4 }, { 13039, 10, -4 }, { 9124, 10, -4 }, { -7476, 10, -4 }, { -31433, 10, -4 }, { 131, 10, -4 }, { 12269, 10, -4 }, { 23297, 10, -4 }, { 12415, 10, -4 }, { 23989, 10, -4 }, { -8465, 10, -4 }, { -2825, 10, -4 }, { 7999, 10, -4 }, { -946, 10, -3 }, { -21287, 10, -4 }, { 20988, 10, -4 }, { 15163, 10, -4 }, { 22702, 10, -4 }, { 15875, 10, -4 }, { 12329, 10, -4 }, { -37253, 10, -4 }, { -35164, 10, -4 }, { -32928, 10, -4 }, { -8822, 10, -4 }, { 439, 10, -3 }, { 21805, 10, -4 }, { 10314, 10, -4 }, { 32475, 10, -4 }, { 12942, 10, -4 }, { 33561, 10, -4 } }, z { { -1965, 10, -3 }, { -3444, 10, -4 }, { 6729, 10, -4 }, { -4414, 10, -4 }, { 1038, 10, -3 }, { -4911, 10, -4 }, { -11278, 10, -4 }, { 5813, 10, -4 }, { 16242, 10, -4 }, { 42, 10, -4 }, { 55, 10, -3 }, { 1929, 10, -4 }, { -1752, 10, -4 }, { -2536, 10, -4 }, { -53, 10, -2 }, { -11804, 10, -4 }, { -6115, 10, -4 }, { 5945, 10, -4 }, { -5435, 10, -4 }, { 1339, 10, -3 }, { -11648, 10, -4 }, { -948, 10, -4 }, { 17696, 10, -4 }, { 1052, 10, -3 }, { -135, 10, -3 }, { 10844, 10, -4 }, { 23536, 10, -4 }, { 21654, 10, -4 }, { 5607, 10, -4 }, { 5346, 10, -4 }, { -7205, 10, -4 }, { -1679, 10, -3 }, { -7065, 10, -4 }, { 1, 10, 0 }, { -9006, 10, -4 }, { 4493, 10, -4 }, { -12507, 10, -4 }, { 19049, 10, -4 }, { -19081, 10, -4 }, { -16944, 10, -4 }, { -6527, 10, -4 }, { -6369, 10, -4 }, { 26602, 10, -4 }, { 13847, 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 "00473D470000000F" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 809966, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35537, 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 18259990353269562785", "10906281 52 18041010561531461394", "11273773 42 17750812124265165908", "11370993 144 18269834216326926611", "12166972 35 13038607587813646347", "12390115 104 18272373065910980650", "12596602 18 17676207935804292648", "12616971 3 17749657542471176666", "12633257 1 18412830196429773713", "13009979 54 18048598411154338143", "13140716 1 17976819010727764875", "13583140 156 16845564344591811735", "13994607 96 17418371394328963689", "14251751 18 11818995188750890400", "14787075 74 17676763241174472584", "14790565 3 18262521506873362140", "14849402 71 18115598191928902228", "14856354 85 18411703218274734236", "15183329 4 13758077390174780224", "15209294 21 18343297042217885235", "1601671 61 18412823586733340528", "16110190 28 18261392209209622978", "17349148 13 10807931591879997998", "1813 80 16805611317500661046", "19377110 9 17095250224266951452", "200 152 8430312467636270910", "20567600 75 17274830172828993046", "20775438 99 7849007138658991489", "21033648 29 18195826076520642905", "21637258 2 14273751650573444817", "21756936 100 18060132137436256420", "22393880 68 10447640258641301499", "23379529 103 10954903285538197561", "23402539 116 9727637223886474794", "23522609 53 18188226359507904412", "25147074 1 18115315612311152940", "2838139 119 15841548539861117913", "350125 39 18335977662015432957", "4015057 19 11383817312550904150", "4098825 35 13973970874749554709", "4280585 95 8430310204082978539", "5104073 3 18336813231045157370", "531348 171 12607413156352399712", "6328613 192 18413394233099487728", "7226269 152 17917716785873998496" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 47606, 10, -2 }, { 1479, 10, -2 }, { 251, 10, -2 }, { 15, 10, -1 }, { 2644, 10, -2 }, { 107, 10, -2 }, { -8, 10, -2 }, { -702, 10, -2 }, { -388, 10, -2 }, { -266, 10, -2 }, { 29, 10, -2 }, { -47, 10, -2 }, { -53, 10, -2 }, { -163, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1005659, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2673, 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 { 15, 20, 13, 4, 31, 21, 25, 8, 6, 27, 10, 26, 28, 22, 19, 1, 23, 11, 18, 3, 9, 29, 5, 14, 7, 12, 24, 16, 17, 2, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.2", "10 0.09", "11 -0.15", "12 0.09", "14 0.54", "15 0.1", "16 -0.15", "17 -0.15", "18 0.54", "19 0.3", "2 -0.57", "20 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "29 0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.37", "38 0.15", "4 -0.48", "42 0.15", "43 0.15", "44 0.15", "5 -0.73", "6 0.12", "7 0.1", "9 0.3" } }, { 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 { 54, 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 { "7", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 5 donor", "6 12 15 20 22 23 24 rings", "6 6 7 10 11 16 17 rings", "7 1 4 6 7 12 14 15 rings" } } }, count { heavy-atom 24, 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 2 } } }