PC-Compound ::= { id { id cid 3348 }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, 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, 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, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 31, 31, 32, 32, 33, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 9, 51, 21, 65, 37, 76, 37, 10, 11, 12, 7, 8, 9, 38, 10, 39, 40, 11, 41, 42, 13, 14, 43, 44, 45, 46, 15, 47, 48, 17, 19, 18, 20, 16, 49, 50, 21, 52, 53, 22, 54, 23, 55, 24, 56, 25, 57, 26, 58, 27, 59, 28, 60, 27, 61, 28, 62, 29, 30, 63, 64, 33, 66, 34, 67, 32, 35, 36, 37, 33, 34, 68, 69, 70, 71, 72, 73, 74, 75 }, order { single, single, single, single, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 2, top 16, bottom 26, below 58, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 29001, 10, -4 }, { -37296, 10, -4 }, { -47706, 10, -4 }, { -3829, 10, -3 }, { 3889, 10, -4 }, { 26049, 10, -4 }, { 1139, 10, -3 }, { 26953, 10, -4 }, { 34422, 10, -4 }, { 2756, 10, -4 }, { 178, 10, -2 }, { -481, 10, -3 }, { 33404, 10, -4 }, { 49105, 10, -4 }, { -1946, 10, -3 }, { -21614, 10, -4 }, { 33944, 10, -4 }, { 54884, 10, -4 }, { 31946, 10, -4 }, { 56632, 10, -4 }, { -36251, 10, -4 }, { 33025, 10, -4 }, { 68191, 10, -4 }, { 31027, 10, -4 }, { 69941, 10, -4 }, { -41742, 10, -4 }, { 31567, 10, -4 }, { 7572, 10, -3 }, { -53161, 10, -4 }, { -35387, 10, -4 }, { -57276, 10, -4 }, { -51871, 10, -4 }, { -58226, 10, -4 }, { -40451, 10, -4 }, { -6139, 10, -3 }, { -69967, 10, -4 }, { -46752, 10, -4 }, { 29723, 10, -4 }, { 7212, 10, -4 }, { 10132, 10, -4 }, { 37158, 10, -4 }, { 24146, 10, -4 }, { 5686, 10, -4 }, { -7552, 10, -4 }, { 18447, 10, -4 }, { 21432, 10, -4 }, { -219, 10, -3 }, { -3596, 10, -4 }, { -25553, 10, -4 }, { -22964, 10, -4 }, { 20999, 10, -4 }, { -15201, 10, -4 }, { -18426, 10, -4 }, { 35285, 10, -4 }, { 49351, 10, -4 }, { 31578, 10, -4 }, { 52396, 10, -4 }, { -42374, 10, -4 }, { 33496, 10, -4 }, { 72694, 10, -4 }, { 29915, 10, -4 }, { 75794, 10, -4 }, { 30868, 10, -4 }, { 86078, 10, -4 }, { -463, 10, -2 }, { -58209, 10, -4 }, { -26522, 10, -4 }, { -67126, 10, -4 }, { -35308, 10, -4 }, { -68323, 10, -4 }, { -52694, 10, -4 }, { -66351, 10, -4 }, { -73208, 10, -4 }, { -67917, 10, -4 }, { -78402, 10, -4 }, { -40928, 10, -4 } }, y { { -48, 10, -4 }, { -38346, 10, -4 }, { 42139, 10, -4 }, { 25328, 10, -4 }, { -25111, 10, -4 }, { -6338, 10, -4 }, { -1873, 10, -4 }, { -21103, 10, -4 }, { 239, 10, -3 }, { -11192, 10, -4 }, { -29787, 10, -4 }, { -33812, 10, -4 }, { 17547, 10, -4 }, { -2202, 10, -4 }, { -3205, 10, -3 }, { -35679, 10, -4 }, { 26405, 10, -4 }, { -8236, 10, -4 }, { 22429, 10, -4 }, { -327, 10, -4 }, { -34323, 10, -4 }, { 40145, 10, -4 }, { -12396, 10, -4 }, { 36168, 10, -4 }, { -4485, 10, -4 }, { -20293, 10, -4 }, { 45026, 10, -4 }, { -10519, 10, -4 }, { -1788, 10, -3 }, { -9753, 10, -4 }, { 19462, 10, -4 }, { 5611, 10, -4 }, { -4929, 10, -4 }, { 3198, 10, -4 }, { 24826, 10, -4 }, { 20902, 10, -4 }, { 29105, 10, -4 }, { -5622, 10, -4 }, { -1864, 10, -4 }, { 8263, 10, -4 }, { -2492, 10, -3 }, { -22563, 10, -4 }, { -10259, 10, -4 }, { -7596, 10, -4 }, { -40094, 10, -4 }, { -29811, 10, -4 }, { -44339, 10, -4 }, { -32027, 10, -4 }, { -3874, 10, -3 }, { -21918, 10, -4 }, { 5306, 10, -4 }, { -29624, 10, -4 }, { -46048, 10, -4 }, { 22943, 10, -4 }, { -9892, 10, -4 }, { 1587, 10, -3 }, { 4189, 10, -4 }, { -41307, 10, -4 }, { 47048, 10, -4 }, { -17104, 10, -4 }, { 39974, 10, -4 }, { -3059, 10, -4 }, { 55725, 10, -4 }, { -13767, 10, -4 }, { -36332, 10, -4 }, { -25998, 10, -4 }, { -11432, 10, -4 }, { -363, 10, -3 }, { 11264, 10, -4 }, { 17915, 10, -4 }, { 26115, 10, -4 }, { 34579, 10, -4 }, { 3137, 10, -3 }, { 1777, 10, -3 }, { 15077, 10, -4 }, { 4769, 10, -3 } }, z { { -17141, 10, -4 }, { -19634, 10, -4 }, { 1117, 10, -4 }, { 12835, 10, -4 }, { 9334, 10, -4 }, { 5328, 10, -4 }, { 5363, 10, -4 }, { 1327, 10, -4 }, { -398, 10, -3 }, { 13892, 10, -4 }, { 9984, 10, -4 }, { 17244, 10, -4 }, { -1528, 10, -4 }, { -3511, 10, -4 }, { 13234, 10, -4 }, { -1488, 10, -4 }, { -12289, 10, -4 }, { -1468, 10, -3 }, { 11457, 10, -4 }, { 8082, 10, -4 }, { -5964, 10, -4 }, { -10067, 10, -4 }, { -14256, 10, -4 }, { 13681, 10, -4 }, { 8505, 10, -4 }, { -4802, 10, -4 }, { 2918, 10, -4 }, { -2664, 10, -4 }, { 2837, 10, -4 }, { -11365, 10, -4 }, { -1499, 10, -4 }, { -2654, 10, -4 }, { 3912, 10, -4 }, { -10292, 10, -4 }, { -15594, 10, -4 }, { 7556, 10, -4 }, { 4801, 10, -4 }, { 15658, 10, -4 }, { -4778, 10, -4 }, { 9263, 10, -4 }, { 2467, 10, -4 }, { -918, 10, -3 }, { 24433, 10, -4 }, { 13073, 10, -4 }, { 6284, 10, -4 }, { 20348, 10, -4 }, { 15538, 10, -4 }, { 28005, 10, -4 }, { 19444, 10, -4 }, { 15399, 10, -4 }, { -18443, 10, -4 }, { -8005, 10, -4 }, { -3212, 10, -4 }, { -22498, 10, -4 }, { -23873, 10, -4 }, { 20093, 10, -4 }, { 16989, 10, -4 }, { -134, 10, -4 }, { -18439, 10, -4 }, { -22946, 10, -4 }, { 23792, 10, -4 }, { 17542, 10, -4 }, { 4652, 10, -4 }, { -2331, 10, -4 }, { -22709, 10, -4 }, { 8006, 10, -4 }, { -17417, 10, -4 }, { 9969, 10, -4 }, { -15448, 10, -4 }, { -20533, 10, -4 }, { -22138, 10, -4 }, { -14921, 10, -4 }, { 8084, 10, -4 }, { 17863, 10, -4 }, { 368, 10, -3 }, { 5529, 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 "00000D1400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1105915, 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 { 66033, 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 { "10439779 11 18335411375205271498", "10670039 82 18411132533507660283", "10815517 723 18259703389377187812", "10864689 126 18265609883957964941", "11578080 2 17752491121417302180", "12664476 115 18259987068115251933", "14279260 333 18342456989849901238", "14295345 954 17988928834385044484", "14400156 266 18270418178447900500", "14950920 106 18411130381259527917", "15183329 4 17749101232195245286", "15297060 5 18201722800081821403", "15320291 9 18120651598508646573", "15406563 228 18335144197979776220", "15419009 47 18341331102616548366", "15968369 26 17841403111237896209", "15975801 100 17386558060297890260", "16112460 7 18263079907728644331", "16708801 149 18043800094928596041", "16992727 255 18335428928704487316", "21223535 225 18411693275146245974", "249057 3 18413108333794837253", "2838139 119 18336826493493060747", "3103668 31 15459316152482202607", "4144715 1 18337394971369689082", "508180 173 18410301302605948362", "613672 6 12031507735046594559" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 73298, 10, -2 }, { 1953, 10, -2 }, { 604, 10, -2 }, { 153, 10, -2 }, { 72, 10, -2 }, { 282, 10, -2 }, { 19, 10, -2 }, { 597, 10, -2 }, { 353, 10, -2 }, { 383, 10, -2 }, { -65, 10, -2 }, { -29, 10, -2 }, { -3, 10, -1 }, { -31, 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 { 1564204, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4029, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 60, 33, 52, 40, 35, 62, 39, 63, 21, 27, 19, 54, 50, 55, 20, 29, 43, 44, 25, 36, 51, 47, 16, 10, 45, 38, 11, 49, 46, 26, 7, 56, 57, 58, 61, 18, 13, 59, 9, 53, 17, 42, 32, 24, 23, 34, 14, 3, 30, 31, 8, 5, 37, 2, 12, 41, 48, 15, 28, 22, 6, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "47", "1 -0.68", "10 0.27", "11 0.27", "12 0.27", "13 -0.14", "14 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "20 -0.15", "21 0.42", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.2", "32 -0.14", "33 -0.15", "34 -0.15", "37 0.66", "4 -0.57", "5 -0.81", "51 0.4", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "59 0.15", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.4", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "76 0.5", "9 0.57" } }, { 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 { 112, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "3 3 4 37 anion", "3 31 35 36 hydrophobe", "6 13 17 19 22 24 27 rings", "6 14 18 20 23 25 28 rings", "6 26 29 30 32 33 34 rings", "6 5 6 7 8 10 11 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }