PC-Compounds ::= { { id { id cid 40488255 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 27, 27, 28, 29, 29, 29 }, aid2 { 11, 52, 14, 55, 23, 27, 28, 26, 28, 8, 11, 12, 18, 9, 15, 30, 10, 17, 31, 13, 14, 32, 16, 23, 14, 33, 34, 19, 21, 22, 35, 16, 36, 37, 38, 39, 20, 40, 41, 42, 43, 44, 20, 25, 45, 46, 24, 47, 48, 49, 50, 51, 27, 26, 53, 54, 26, 56, 57, 58, 29, 59, 60, 61 }, order { single, single, single, single, double, single, single, double, 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, single, single, single, 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 } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 12, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 15, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 17, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 14, bottom 13, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 7, bottom 16, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 10, top 21, bottom 19, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 12, bottom 10, below 35, 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, 61 }, conformers { { x { { -2209, 10, -3 }, { 9706, 10, -4 }, { -4198, 10, -3 }, { -53226, 10, -4 }, { 55379, 10, -4 }, { -53868, 10, -4 }, { -9691, 10, -4 }, { 3, 10, -4 }, { 15001, 10, -4 }, { 19364, 10, -4 }, { -2229, 10, -3 }, { -308, 10, -3 }, { 35001, 10, -4 }, { 10924, 10, -4 }, { -6556, 10, -4 }, { -21445, 10, -4 }, { 19652, 10, -4 }, { -13478, 10, -4 }, { 38901, 10, -4 }, { 3468, 10, -3 }, { 39843, 10, -4 }, { 42384, 10, -4 }, { -35597, 10, -4 }, { 40812, 10, -4 }, { 45203, 10, -4 }, { 48033, 10, -4 }, { -40613, 10, -4 }, { -5884, 10, -3 }, { -72131, 10, -4 }, { -284, 10, -4 }, { 20194, 10, -4 }, { 17249, 10, -4 }, { -2057, 10, -4 }, { -9747, 10, -4 }, { 16155, 10, -4 }, { -4028, 10, -4 }, { -3738, 10, -4 }, { -24639, 10, -4 }, { -27275, 10, -4 }, { 17645, 10, -4 }, { 1411, 10, -3 }, { -18638, 10, -4 }, { -4658, 10, -4 }, { -20008, 10, -4 }, { 40354, 10, -4 }, { 37048, 10, -4 }, { 33669, 10, -4 }, { 49968, 10, -4 }, { 39752, 10, -4 }, { 40151, 10, -4 }, { 5327, 10, -3 }, { -287, 10, -2 }, { 31042, 10, -4 }, { 46427, 10, -4 }, { 5377, 10, -4 }, { 47957, 10, -4 }, { -33416, 10, -4 }, { -4174, 10, -3 }, { -70832, 10, -4 }, { -76474, 10, -4 }, { -78903, 10, -4 } }, y { { -8301, 10, -4 }, { 17387, 10, -4 }, { -14442, 10, -4 }, { 8499, 10, -4 }, { 28987, 10, -4 }, { 28035, 10, -4 }, { -801, 10, -3 }, { -20272, 10, -4 }, { -17251, 10, -4 }, { -4311, 10, -4 }, { -1261, 10, -3 }, { 4655, 10, -4 }, { -2004, 10, -4 }, { 7863, 10, -4 }, { -30301, 10, -4 }, { -27866, 10, -4 }, { -17079, 10, -4 }, { -5751, 10, -4 }, { -2148, 10, -4 }, { -14388, 10, -4 }, { 10905, 10, -4 }, { -13596, 10, -4 }, { -7893, 10, -4 }, { 23444, 10, -4 }, { 7894, 10, -4 }, { 20659, 10, -4 }, { 5269, 10, -4 }, { 20261, 10, -4 }, { 22368, 10, -4 }, { -25147, 10, -4 }, { -25775, 10, -4 }, { -5857, 10, -4 }, { 3497, 10, -4 }, { 13249, 10, -4 }, { 13044, 10, -4 }, { -28338, 10, -4 }, { -40621, 10, -4 }, { -32253, 10, -4 }, { -32521, 10, -4 }, { -26781, 10, -4 }, { -9607, 10, -4 }, { -14438, 10, -4 }, { -3961, 10, -4 }, { 297, 10, -3 }, { -23098, 10, -4 }, { -13346, 10, -4 }, { 12857, 10, -4 }, { 9214, 10, -4 }, { -13712, 10, -4 }, { -23521, 10, -4 }, { -12419, 10, -4 }, { -13386, 10, -4 }, { 27709, 10, -4 }, { 31069, 10, -4 }, { 25304, 10, -4 }, { 7286, 10, -4 }, { 13099, 10, -4 }, { 4479, 10, -4 }, { 22952, 10, -4 }, { 31774, 10, -4 }, { 14206, 10, -4 } }, z { { 17313, 10, -4 }, { -1472, 10, -3 }, { -9589, 10, -4 }, { -1277, 10, -4 }, { 11668, 10, -4 }, { 11038, 10, -4 }, { -446, 10, -3 }, { -3727, 10, -4 }, { -1291, 10, -4 }, { -8817, 10, -4 }, { 3723, 10, -4 }, { 1269, 10, -4 }, { -7755, 10, -4 }, { -4144, 10, -4 }, { 5823, 10, -4 }, { 3801, 10, -4 }, { 13408, 10, -4 }, { -19326, 10, -4 }, { 7015, 10, -4 }, { 14793, 10, -4 }, { -15057, 10, -4 }, { -15106, 10, -4 }, { -1364, 10, -4 }, { -6512, 10, -4 }, { 133, 10, -2 }, { 6397, 10, -4 }, { 4185, 10, -4 }, { 3004, 10, -4 }, { -3592, 10, -4 }, { -13606, 10, -4 }, { -5857, 10, -4 }, { -19495, 10, -4 }, { 1212, 10, -3 }, { -147, 10, -4 }, { 3959, 10, -4 }, { 16289, 10, -4 }, { 3516, 10, -4 }, { -5728, 10, -4 }, { 11819, 10, -4 }, { 18095, 10, -4 }, { 19176, 10, -4 }, { -23566, 10, -4 }, { -25547, 10, -4 }, { -2048, 10, -3 }, { 11317, 10, -4 }, { 25456, 10, -4 }, { -23907, 10, -4 }, { -19013, 10, -4 }, { -2575, 10, -3 }, { -11126, 10, -4 }, { -14386, 10, -4 }, { 22318, 10, -4 }, { -4145, 10, -4 }, { -12036, 10, -4 }, { -11099, 10, -4 }, { 23774, 10, -4 }, { 1614, 10, -4 }, { 15039, 10, -4 }, { -14428, 10, -4 }, { -87, 10, -4 }, { -958, 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 "0269CD3F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 990412, 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 { 55969, 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 { "10498660 4 17988931088778735818", "11763715 3 9799416692748513315", "12107183 9 18262789653976106450", "12403259 415 18342470256660655899", "12403814 3 17168692167399715270", "12422481 6 17240765021909867005", "12633257 1 16805324434996295011", "12788726 201 18270408178592761193", "13073987 5 18334855060754587771", "13224815 77 18042401495048148910", "13782708 43 12973882624316568169", "13965767 371 18186793691266032534", "14251740 57 8430316835882021448", "14251764 30 7997969081163201761", "14347332 77 10735891555420501785", "14739800 52 18270103734468133232", "14790565 3 18409733928704602421", "15238133 3 18410290311547253952", "15840311 113 18339361856270156237", "1813 80 9655566414424412723", "20511986 3 18339066155881570017", "20715895 44 18411417293401025665", "20739085 24 17968384428964552215", "21033648 29 18335148617241862113", "21304253 335 18335423477789621509", "21344244 181 11599710806032242109", "21421861 104 17676754406468832744", "21452121 103 18341611555870849862", "22950370 63 8934999291602149835", "23559900 14 18272377434441814878", "2748736 6 18411130304409298513", "2838139 119 18200594679756150357", "335352 9 18336272236779975558", "3472631 163 18272086089381688309", "34797466 226 17274548736064045173", "34934 24 18338232777649372118", "350125 39 18334857169963065166", "3680242 22 18040712545960473736", "3862424 121 12974985314790415144", "474 4 18263087635123649003", "5104073 3 18040431113822783771", "633830 44 18341609304501430903" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56159, 10, -2 }, { 1351, 10, -2 }, { 325, 10, -2 }, { 149, 10, -2 }, { 1541, 10, -2 }, { 45, 10, -2 }, { 12, 10, -2 }, { 1329, 10, -2 }, { -181, 10, -2 }, { 81, 10, -2 }, { -66, 10, -2 }, { -116, 10, -2 }, { -2, 10, -2 }, { -13, 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 { 1199004, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3072, 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 { 1, 14, 66, 10, 68, 24, 50, 27, 45, 72, 7, 2, 25, 26, 61, 30, 21, 9, 53, 60, 73, 16, 15, 58, 33, 31, 46, 5, 48, 59, 55, 67, 54, 63, 13, 40, 39, 36, 18, 41, 64, 20, 4, 47, 52, 43, 17, 56, 12, 42, 34, 37, 44, 70, 8, 65, 51, 69, 35, 38, 22, 29, 62, 57, 32, 3, 28, 23, 19, 49, 71, 11, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.68", "11 0.34", "13 0.14", "14 0.28", "19 -0.28", "2 -0.68", "20 0.14", "23 0.45", "24 0.06", "25 -0.14", "26 0.49", "27 0.34", "28 0.66", "29 0.06", "3 -0.57", "4 -0.43", "5 -0.57", "52 0.4", "55 0.4", "56 0.15", "6 -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 { 58, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "5 7 8 11 15 16 rings", "6 13 19 21 24 25 26 rings", "6 7 8 9 10 12 14 rings", "6 9 10 13 17 19 20 rings" } } }, count { heavy-atom 29, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }