PC-Compounds ::= { { id { id cid 439200 }, 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, 56, 57, 58, 59, 60 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, 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, h }, charge { { aid 17, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 12, 12, 13, 14, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 32, 33, 33, 34, 36 }, aid2 { 7, 11, 13, 15, 8, 11, 14, 16, 24, 25, 29, 30, 22, 47, 23, 48, 26, 30, 27, 53, 28, 54, 33, 55, 57, 60, 24, 31, 32, 32, 34, 52, 31, 36, 35, 36, 35, 58, 59, 23, 24, 37, 25, 38, 39, 26, 40, 41, 42, 28, 29, 43, 30, 44, 33, 45, 46, 34, 49, 50, 51, 35, 56 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, single, single, double, single } }, stereo { tetrahedral { center 22, above 5, top 24, bottom 23, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 6, top 22, bottom 25, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 3, top 17, bottom 22, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 3, top 23, bottom 26, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 9, top 29, bottom 28, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 10, top 27, bottom 30, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 4, top 33, bottom 27, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 4, top 28, bottom 8, below 46, parity counterclockwise, 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, 56, 57, 58, 59, 60 }, conformers { { x { { 3091, 10, -3 }, { 40384, 10, -4 }, { -10946, 10, -4 }, { 1234, 10, -3 }, { -25619, 10, -4 }, { -1669, 10, -3 }, { 16525, 10, -4 }, { 32656, 10, -4 }, { 22781, 10, -4 }, { 30279, 10, -4 }, { 29514, 10, -4 }, { -13326, 10, -4 }, { 40989, 10, -4 }, { 51019, 10, -4 }, { 35183, 10, -4 }, { 46442, 10, -4 }, { -2374, 10, -3 }, { -21006, 10, -4 }, { -47699, 10, -4 }, { -56759, 10, -4 }, { -43444, 10, -4 }, { -15341, 10, -4 }, { -761, 10, -3 }, { -20885, 10, -4 }, { -1725, 10, -4 }, { 11908, 10, -4 }, { 22977, 10, -4 }, { 32089, 10, -4 }, { 9518, 10, -4 }, { 26496, 10, -4 }, { -35848, 10, -4 }, { -14856, 10, -4 }, { -105, 10, -4 }, { -34132, 10, -4 }, { -44808, 10, -4 }, { -57472, 10, -4 }, { -8608, 10, -4 }, { -259, 10, -4 }, { -30097, 10, -4 }, { -113, 10, -3 }, { 11254, 10, -4 }, { 18952, 10, -4 }, { 25992, 10, -4 }, { 42656, 10, -4 }, { 4852, 10, -4 }, { 278, 10, -2 }, { -21477, 10, -4 }, { -11473, 10, -4 }, { -4508, 10, -4 }, { 327, 10, -4 }, { 1949, 10, -4 }, { -16599, 10, -4 }, { 31907, 10, -4 }, { 35822, 10, -4 }, { -1926, 10, -3 }, { -67155, 10, -4 }, { 39549, 10, -4 }, { -51443, 10, -4 }, { -34572, 10, -4 }, { 57751, 10, -4 } }, y { { -26188, 10, -4 }, { 1663, 10, -4 }, { -2926, 10, -3 }, { 17492, 10, -4 }, { -15852, 10, -4 }, { -41411, 10, -4 }, { -31746, 10, -4 }, { 14925, 10, -4 }, { 48881, 10, -4 }, { 24153, 10, -4 }, { -10211, 10, -4 }, { 33513, 10, -4 }, { -3049, 10, -3 }, { -1556, 10, -4 }, { -30395, 10, -4 }, { 2784, 10, -4 }, { -9066, 10, -4 }, { 8173, 10, -4 }, { -5954, 10, -4 }, { 14095, 10, -4 }, { 28219, 10, -4 }, { -18387, 10, -4 }, { -31079, 10, -4 }, { -2126, 10, -3 }, { -3449, 10, -3 }, { -28135, 10, -4 }, { 37999, 10, -4 }, { 26717, 10, -4 }, { 30977, 10, -4 }, { 15084, 10, -4 }, { -2594, 10, -4 }, { -2447, 10, -4 }, { 37437, 10, -4 }, { 8458, 10, -4 }, { 16953, 10, -4 }, { 2999, 10, -4 }, { -9737, 10, -4 }, { -29942, 10, -4 }, { -27201, 10, -4 }, { -45299, 10, -4 }, { -17224, 10, -4 }, { -31692, 10, -4 }, { 4162, 10, -3 }, { 28876, 10, -4 }, { 30423, 10, -4 }, { 5483, 10, -4 }, { -15218, 10, -4 }, { -49508, 10, -4 }, { -5048, 10, -4 }, { 48351, 10, -4 }, { 34324, 10, -4 }, { 14972, 10, -4 }, { 52131, 10, -4 }, { 16496, 10, -4 }, { 37678, 10, -4 }, { 1093, 10, -4 }, { -27056, 10, -4 }, { 34207, 10, -4 }, { 30348, 10, -4 }, { -8535, 10, -4 } }, z { { 12736, 10, -4 }, { 12201, 10, -4 }, { 2427, 10, -4 }, { -4429, 10, -4 }, { -27463, 10, -4 }, { -24858, 10, -4 }, { 7847, 10, -4 }, { 7161, 10, -4 }, { -18315, 10, -4 }, { -27615, 10, -4 }, { 10716, 10, -4 }, { -2072, 10, -4 }, { 837, 10, -4 }, { 442, 10, -4 }, { 26494, 10, -4 }, { 25892, 10, -4 }, { 3268, 10, -4 }, { 16148, 10, -4 }, { -2422, 10, -4 }, { 8545, 10, -4 }, { 22722, 10, -4 }, { -1811, 10, -3 }, { -21042, 10, -4 }, { -4268, 10, -4 }, { -7399, 10, -4 }, { -5052, 10, -4 }, { -9323, 10, -4 }, { -13723, 10, -4 }, { -8577, 10, -4 }, { -5662, 10, -4 }, { 3797, 10, -4 }, { 10784, 10, -4 }, { 123, 10, -3 }, { 1204, 10, -3 }, { 14444, 10, -4 }, { 602, 10, -4 }, { -1784, 10, -3 }, { -2906, 10, -3 }, { -4743, 10, -4 }, { -5699, 10, -4 }, { -5595, 10, -4 }, { -12624, 10, -4 }, { 586, 10, -4 }, { -11894, 10, -4 }, { -18499, 10, -4 }, { -10759, 10, -4 }, { -36238, 10, -4 }, { -26192, 10, -4 }, { 12304, 10, -4 }, { 546, 10, -4 }, { 11522, 10, -4 }, { 22283, 10, -4 }, { -19153, 10, -4 }, { -29898, 10, -4 }, { 4408, 10, -4 }, { -3896, 10, -4 }, { -8233, 10, -4 }, { 24253, 10, -4 }, { 27074, 10, -4 }, { 1921, 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 "0006B3A000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 466895, 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 { 132592, 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 { "10675989 125 17260165114381695191", "11513181 2 17561079151302005166", "12156800 1 15303738065416399162", "12422481 6 18051694343761057041", "12633257 1 17749104508742985730", "13965767 371 18199167526479764234", "14114206 34 17477769451570129477", "14117953 113 18411703140823274981", "14395042 24 18269536386933138339", "14705955 166 15792272831451669485", "14725015 67 15382460284545271416", "14840074 17 18339923718794731890", "15264996 154 18189918442792967271", "15276724 80 18194685857509762382", "15297060 5 17561092379579685050", "15403338 16 17604987014464818843", "15463212 79 17977671136470786249", "16112460 7 18192140715302156168", "20511986 3 18266171919120736616", "20739085 24 18337953368504886802", "20764821 26 17976272243788862461", "21315764 21 17682921673977648557", "21860390 5 18114189613920684130", "22113638 7 18340763831704448481", "245318 6 18410304622304444029", "3493558 16 16407321812036721977", "3534868 343 17839716477649484718", "4409770 3 14957467154937392551", "445580 8 18410012135052601096", "474144 1 18409171042843218937", "513202 73 17756128013592756858", "5895379 119 18055072327339445740", "86090 222 15958363619014351412", "9982175 49 18116422834234010496" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64149, 10, -2 }, { 101, 10, -1 }, { 635, 10, -2 }, { 24, 10, -1 }, { 527, 10, -2 }, { 116, 10, -2 }, { 44, 10, -2 }, { 304, 10, -2 }, { -462, 10, -2 }, { -358, 10, -2 }, { 288, 10, -2 }, { -8, 10, -1 }, { -55, 10, -2 }, { -52, 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 { 1334737, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3677, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 56, 110, 49, 102, 17, 72, 118, 38, 66, 4, 89, 84, 44, 93, 122, 124, 107, 101, 2, 104, 15, 67, 90, 53, 83, 119, 33, 73, 109, 65, 103, 82, 59, 19, 114, 9, 51, 98, 105, 123, 42, 116, 74, 64, 13, 3, 99, 71, 31, 80, 100, 12, 95, 94, 70, 113, 117, 125, 68, 120, 77, 63, 23, 41, 75, 45, 20, 115, 58, 87, 36, 27, 91, 78, 121, 28, 39, 14, 81, 92, 22, 52, 35, 61, 112, 86, 111, 57, 69, 46, 96, 62, 30, 60, 10, 108, 54, 85, 97, 76, 40, 32, 79, 11, 43, 50, 26, 6, 24, 88, 25, 47, 8, 5, 34, 48, 7, 29, 55, 21, 37, 106, 18, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 1.51", "10 -0.68", "11 -0.54", "12 -0.68", "13 -0.77", "14 -0.77", "15 -0.7", "16 -0.7", "17 -0.76", "18 -0.7", "19 -0.58", "2 1.51", "20 -0.62", "21 -0.9", "22 0.28", "23 0.28", "24 0.79", "25 0.28", "26 0.28", "27 0.28", "28 0.28", "29 0.28", "3 -0.56", "30 0.56", "31 0.62", "32 0.65", "33 0.28", "34 0.31", "35 0.45", "36 0.47", "4 -0.56", "47 0.4", "48 0.4", "49 0.15", "5 -0.68", "52 0.45", "53 0.4", "54 0.4", "55 0.4", "56 0.15", "57 0.5", "58 0.4", "59 0.4", "6 -0.68", "60 0.5", "7 -0.55", "8 -0.55", "9 -0.68" } }, { 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 { 11, 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 { "26", "1 10 acceptor", "1 10 donor", "1 12 acceptor", "1 12 donor", "1 13 acceptor", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 18 donor", "1 21 cation", "1 21 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 9 acceptor", "1 9 donor", "3 17 18 32 cation", "3 17 19 31 cation", "3 19 20 36 cation", "5 17 18 31 32 34 rings", "5 3 22 23 24 25 rings", "5 4 27 28 29 30 rings", "6 19 20 31 34 35 36 rings" } } }, count { heavy-atom 36, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }