PC-Compounds ::= { { id { id cid 60079151 }, 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 }, element { f, f, f, o, o, o, o, n, n, 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, 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, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 19, 19, 20, 21, 22, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 18, 18, 18, 16, 17, 14, 40, 15, 41, 19, 43, 16, 20, 21, 21, 22, 20, 24, 23, 25, 44, 23, 24, 29, 30, 51, 15, 16, 18, 17, 35, 36, 19, 37, 38, 39, 22, 42, 23, 47, 26, 45, 46, 27, 48, 49, 28, 30, 29, 31, 32, 50, 33, 52, 34, 53, 34, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, 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, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 5, top 16, bottom 15, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 6, top 14, bottom 17, below 35, parity any, type tetrahedral }, tetrahedral { center 16, above 4, top 8, bottom 14, below 36, parity any, type tetrahedral }, tetrahedral { center 17, above 4, top 15, bottom 19, below 37, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -51777, 10, -4 }, { -30107, 10, -4 }, { -38763, 10, -4 }, { -32563, 10, -4 }, { -42174, 10, -4 }, { -55654, 10, -4 }, { -46058, 10, -4 }, { -15523, 10, -4 }, { 1864, 10, -4 }, { -7585, 10, -4 }, { 26362, 10, -4 }, { 14608, 10, -4 }, { 63586, 10, -4 }, { -40935, 10, -4 }, { -52573, 10, -4 }, { -29056, 10, -4 }, { -46553, 10, -4 }, { -4038, 10, -3 }, { -52656, 10, -4 }, { -6438, 10, -4 }, { -10085, 10, -4 }, { 4268, 10, -4 }, { 1508, 10, -3 }, { 3469, 10, -4 }, { 37764, 10, -4 }, { 47238, 10, -4 }, { 52146, 10, -4 }, { 4738, 10, -3 }, { 54723, 10, -4 }, { 62104, 10, -4 }, { 37495, 10, -4 }, { 52664, 10, -4 }, { 35325, 10, -4 }, { 42805, 10, -4 }, { -61749, 10, -4 }, { -27663, 10, -4 }, { -46951, 10, -4 }, { -51267, 10, -4 }, { -63327, 10, -4 }, { -34121, 10, -4 }, { -47931, 10, -4 }, { -1521, 10, -3 }, { -50179, 10, -4 }, { 26395, 10, -4 }, { 34802, 10, -4 }, { 4304, 10, -3 }, { 3437, 10, -4 }, { 55912, 10, -4 }, { 42376, 10, -4 }, { 68268, 10, -4 }, { 70222, 10, -4 }, { 31572, 10, -4 }, { 58481, 10, -4 }, { 27712, 10, -4 }, { 40952, 10, -4 } }, y { { 17245, 10, -4 }, { 19365, 10, -4 }, { 545, 10, -4 }, { -16504, 10, -4 }, { 17271, 10, -4 }, { -4766, 10, -4 }, { -40825, 10, -4 }, { 1032, 10, -4 }, { 2198, 10, -4 }, { 15495, 10, -4 }, { 18952, 10, -4 }, { 24339, 10, -4 }, { -8231, 10, -4 }, { 5852, 10, -4 }, { -3851, 10, -4 }, { -3001, 10, -4 }, { -16943, 10, -4 }, { 10894, 10, -4 }, { -29662, 10, -4 }, { 9282, 10, -4 }, { -2968, 10, -4 }, { 9874, 10, -4 }, { 17768, 10, -4 }, { 22817, 10, -4 }, { 26934, 10, -4 }, { 19278, 10, -4 }, { 6321, 10, -4 }, { -6745, 10, -4 }, { -15688, 10, -4 }, { 5079, 10, -4 }, { -11836, 10, -4 }, { -29524, 10, -4 }, { -25654, 10, -4 }, { -34343, 10, -4 }, { -1038, 10, -4 }, { -2949, 10, -4 }, { -17533, 10, -4 }, { -30324, 10, -4 }, { -30255, 10, -4 }, { 22616, 10, -4 }, { -8237, 10, -4 }, { -9638, 10, -4 }, { -48811, 10, -4 }, { 13711, 10, -4 }, { 36441, 10, -4 }, { 2953, 10, -3 }, { 28219, 10, -4 }, { 25618, 10, -4 }, { 17271, 10, -4 }, { 1246, 10, -3 }, { -12041, 10, -4 }, { -5226, 10, -4 }, { -36297, 10, -4 }, { -29637, 10, -4 }, { -4504, 10, -3 } }, z { { -16009, 10, -4 }, { -14438, 10, -4 }, { -21327, 10, -4 }, { 1927, 10, -4 }, { 9866, 10, -4 }, { 17371, 10, -4 }, { -1699, 10, -4 }, { 294, 10, -4 }, { -1361, 10, -3 }, { 1812, 10, -3 }, { -6999, 10, -4 }, { 13136, 10, -4 }, { -12605, 10, -4 }, { 1492, 10, -4 }, { 3471, 10, -4 }, { 5694, 10, -4 }, { -1576, 10, -4 }, { -12976, 10, -4 }, { 4041, 10, -4 }, { 6287, 10, -4 }, { -11624, 10, -4 }, { -2492, 10, -4 }, { 1299, 10, -4 }, { 207, 10, -2 }, { -3596, 10, -4 }, { 5629, 10, -4 }, { -356, 10, -4 }, { 2654, 10, -4 }, { -5164, 10, -4 }, { -9769, 10, -4 }, { 11308, 10, -4 }, { -4761, 10, -4 }, { 11817, 10, -4 }, { 3896, 10, -4 }, { -1766, 10, -4 }, { 1658, 10, -3 }, { -12501, 10, -4 }, { 14876, 10, -4 }, { 1694, 10, -4 }, { 8793, 10, -4 }, { 22128, 10, -4 }, { -18417, 10, -4 }, { 2016, 10, -4 }, { -15678, 10, -4 }, { 994, 10, -4 }, { -12855, 10, -4 }, { 30107, 10, -4 }, { 7866, 10, -4 }, { 1525, 10, -3 }, { -1471, 10, -3 }, { -19207, 10, -4 }, { 17568, 10, -4 }, { -10923, 10, -4 }, { 18472, 10, -4 }, { 4449, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0394BC2F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 819674, 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 { 97141, 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 { "11135609 187 18263089967602750860", "117089 54 17756438415058694107", "11796584 16 18411699868036810164", "12107183 9 18124040026751057441", "12422481 6 16415204420964886756", "12596602 18 17917719058032419834", "12633046 712 18341604954153234085", "12788726 201 17916871210198151096", "13533116 47 18343306976862557696", "13583140 156 18199453540851654429", "1361 2 18262241122686625450", "13690498 29 18333168384237576071", "13782708 43 18340206422554251215", "14347332 77 18334572490793039127", "14840074 17 17418089884565065070", "15001296 14 18193272129509410354", "15183329 4 18260546684541295572", "15361156 5 17967544479321718708", "15799311 1 18336282213608961622", "17349148 13 16845569837665001308", "20567600 247 18339358664386606042", "21033650 10 16082499830873528452", "21703447 108 16911693535035741463", "23559900 14 18335411383584007709", "25222932 49 18129096904408337974", "25269216 80 16660655080660675483", "2838139 119 9223236221515447707", "345986 75 17988357058316190728", "4073 2 18261680392708745034", "46194498 28 17603873346862458772", "5104073 3 17775014530337332441" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62452, 10, -2 }, { 1635, 10, -2 }, { 377, 10, -2 }, { 153, 10, -2 }, { 128, 10, -2 }, { 27, 10, -1 }, { -4, 10, -2 }, { 819, 10, -2 }, { 244, 10, -2 }, { 114, 10, -2 }, { -64, 10, -2 }, { -78, 10, -2 }, { -63, 10, -2 }, { 49, 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 { 1386261, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3335, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 98, 7, 54, 109, 9, 123, 34, 106, 24, 100, 74, 95, 47, 61, 55, 90, 30, 114, 5, 66, 43, 70, 81, 86, 50, 80, 91, 3, 97, 92, 39, 79, 103, 62, 59, 27, 10, 65, 48, 64, 26, 126, 76, 122, 63, 75, 44, 124, 89, 118, 18, 85, 117, 32, 16, 82, 21, 112, 12, 84, 4, 104, 68, 42, 71, 120, 101, 38, 49, 36, 99, 52, 125, 51, 8, 45, 119, 102, 11, 77, 57, 58, 13, 121, 113, 96, 105, 60, 93, 56, 33, 6, 23, 107, 110, 115, 40, 67, 29, 41, 53, 72, 15, 19, 25, 78, 22, 116, 127, 31, 108, 69, 111, 17, 88, 20, 35, 94, 83, 2, 73, 14, 87, 28, 37, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.34", "10 -0.57", "11 -0.87", "12 -0.62", "13 0.03", "14 0.28", "15 0.28", "16 0.54", "17 0.28", "18 1.02", "19 0.28", "2 -0.34", "20 0.11", "21 0.04", "22 0.23", "23 0.41", "24 0.47", "25 0.37", "26 0.18", "27 -0.18", "29 -0.15", "3 -0.34", "30 -0.3", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.56", "40 0.4", "41 0.4", "42 0.15", "43 0.4", "44 0.4", "47 0.15", "5 -0.68", "50 0.15", "51 0.27", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.68", "7 -0.68", "8 0.05", "9 -0.57" } }, { 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 { 8, 10, 0 } }, { 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 { "19", "1 11 cation", "1 11 donor", "1 13 cation", "1 13 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "3 10 12 24 cation", "3 8 10 20 cation", "3 8 9 21 cation", "5 13 27 28 29 30 rings", "5 4 14 15 16 17 rings", "5 8 9 20 21 22 rings", "6 10 12 20 22 23 24 rings", "6 28 29 31 32 33 34 rings" } } }, count { heavy-atom 34, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }