PC-Compounds ::= { { id { id cid 67195506 }, 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 }, element { cl, f, f, o, o, o, n, n, 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, 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, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 18, 19, 20, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35, 36 }, aid2 { 29, 31, 32, 12, 45, 14, 47, 21, 10, 13, 15, 15, 20, 19, 21, 26, 11, 14, 37, 12, 38, 39, 13, 40, 41, 42, 43, 44, 16, 17, 46, 19, 23, 21, 22, 24, 25, 20, 48, 27, 28, 29, 30, 49, 50, 51, 52, 53, 54, 55, 56, 57, 32, 58, 31, 59, 33, 34, 60, 35, 35, 36, 61, 36, 62, 63, 64 }, order { single, single, single, single, 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, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 14, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 13, bottom 11, below 40, 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, 62, 63, 64 }, conformers { { x { { -2058, 10, -4 }, { -62886, 10, -4 }, { -47917, 10, -4 }, { 63668, 10, -4 }, { 49885, 10, -4 }, { -693, 10, -3 }, { 46105, 10, -4 }, { 29366, 10, -4 }, { -758, 10, -3 }, { 57517, 10, -4 }, { 6977, 10, -3 }, { 64439, 10, -4 }, { 50334, 10, -4 }, { 58332, 10, -4 }, { 32774, 10, -4 }, { 23678, 10, -4 }, { 10219, 10, -4 }, { -28254, 10, -4 }, { 6323, 10, -4 }, { 16194, 10, -4 }, { -13338, 10, -4 }, { -37948, 10, -4 }, { 509, 10, -4 }, { -29395, 10, -4 }, { -32074, 10, -4 }, { -14877, 10, -4 }, { -38536, 10, -4 }, { -46174, 10, -4 }, { -561, 10, -3 }, { -2669, 10, -4 }, { -54986, 10, -4 }, { -47349, 10, -4 }, { -14906, 10, -4 }, { -11965, 10, -4 }, { -55574, 10, -4 }, { -18085, 10, -4 }, { 56979, 10, -4 }, { 77992, 10, -4 }, { 7327, 10, -3 }, { 70636, 10, -4 }, { 50559, 10, -4 }, { 43795, 10, -4 }, { 55242, 10, -4 }, { 68511, 10, -4 }, { 59863, 10, -4 }, { 26727, 10, -4 }, { 50603, 10, -4 }, { 13842, 10, -4 }, { -38791, 10, -4 }, { -29305, 10, -4 }, { -21258, 10, -4 }, { -30149, 10, -4 }, { -42685, 10, -4 }, { -26266, 10, -4 }, { -21708, 10, -4 }, { -7771, 10, -4 }, { -20258, 10, -4 }, { -32112, 10, -4 }, { -46155, 10, -4 }, { 2108, 10, -4 }, { -19781, 10, -4 }, { -14416, 10, -4 }, { -62431, 10, -4 }, { -25326, 10, -4 } }, y { { 17263, 10, -4 }, { 615, 10, -4 }, { 17971, 10, -4 }, { 5497, 10, -4 }, { -232, 10, -2 }, { -22225, 10, -4 }, { 1762, 10, -4 }, { -14727, 10, -4 }, { -11998, 10, -4 }, { -7187, 10, -4 }, { 1549, 10, -4 }, { 11506, 10, -4 }, { 14435, 10, -4 }, { -11926, 10, -4 }, { -1649, 10, -4 }, { 8703, 10, -4 }, { 5419, 10, -4 }, { -23763, 10, -4 }, { -7926, 10, -4 }, { -17532, 10, -4 }, { -19265, 10, -4 }, { -11957, 10, -4 }, { 16078, 10, -4 }, { -34805, 10, -4 }, { -30647, 10, -4 }, { -832, 10, -3 }, { -2163, 10, -4 }, { -11018, 10, -4 }, { 22087, 10, -4 }, { 20291, 10, -4 }, { -285, 10, -4 }, { 857, 10, -3 }, { 32308, 10, -4 }, { 30512, 10, -4 }, { 9509, 10, -4 }, { 36521, 10, -4 }, { -15661, 10, -4 }, { -4546, 10, -4 }, { 6924, 10, -4 }, { 20487, 10, -4 }, { 22244, 10, -4 }, { 17483, 10, -4 }, { -4137, 10, -4 }, { -15124, 10, -4 }, { 12075, 10, -4 }, { 19117, 10, -4 }, { -2603, 10, -3 }, { -28131, 10, -4 }, { -40358, 10, -4 }, { -31702, 10, -4 }, { -42081, 10, -4 }, { -24363, 10, -4 }, { -33433, 10, -4 }, { -39842, 10, -4 }, { -84, 10, -4 }, { -5358, 10, -4 }, { -16624, 10, -4 }, { -2544, 10, -4 }, { -18404, 10, -4 }, { 15874, 10, -4 }, { 37088, 10, -4 }, { 33815, 10, -4 }, { 17866, 10, -4 }, { 44477, 10, -4 } }, z { { -21839, 10, -4 }, { 19858, 10, -4 }, { -21585, 10, -4 }, { -23936, 10, -4 }, { 18523, 10, -4 }, { -16051, 10, -4 }, { 37, 10, -4 }, { 874, 10, -4 }, { 475, 10, -3 }, { 2451, 10, -4 }, { -899, 10, -4 }, { -11058, 10, -4 }, { -6008, 10, -4 }, { 16927, 10, -4 }, { 1207, 10, -4 }, { 2662, 10, -4 }, { 3852, 10, -4 }, { -4913, 10, -4 }, { 3556, 10, -4 }, { 206, 10, -3 }, { -5867, 10, -4 }, { -346, 10, -3 }, { 5385, 10, -4 }, { 5872, 10, -4 }, { -18331, 10, -4 }, { 16957, 10, -4 }, { -13373, 10, -4 }, { 7767, 10, -4 }, { -5615, 10, -4 }, { 18298, 10, -4 }, { 9079, 10, -4 }, { -12061, 10, -4 }, { -3703, 10, -4 }, { 2021, 10, -3 }, { -834, 10, -4 }, { 921, 10, -3 }, { -4502, 10, -4 }, { -4779, 10, -4 }, { 8002, 10, -4 }, { -1181, 10, -3 }, { 1677, 10, -4 }, { -14259, 10, -4 }, { 23979, 10, -4 }, { 19393, 10, -4 }, { -30004, 10, -4 }, { 3075, 10, -4 }, { 27798, 10, -4 }, { 186, 10, -3 }, { 4639, 10, -4 }, { 16276, 10, -4 }, { 474, 10, -3 }, { -27101, 10, -4 }, { -18532, 10, -4 }, { -19806, 10, -4 }, { 14858, 10, -4 }, { 24732, 10, -4 }, { 21261, 10, -4 }, { -22121, 10, -4 }, { 15699, 10, -4 }, { 27013, 10, -4 }, { -12163, 10, -4 }, { 30261, 10, -4 }, { 189, 10, -4 }, { 10699, 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 "0401527200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1519559, 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 { 55821, 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 { "10165383 225 18408041798111309831", "10290309 65 18335985260082429767", "10906281 52 18271537415689023563", "11505856 67 17559422209086749064", "12156800 1 16403999161402922685", "12788726 201 18342172228832195914", "13782708 43 13768189577008445752", "14004853 49 17836961943560815505", "14068700 675 18340767139156690916", "14294032 229 18269291070774390088", "14840074 17 18411992363762335482", "14856354 85 18342740753743078767", "14932701 244 15430027756070700477", "14955137 171 18125170573960096563", "15183329 4 18342453759532977614", "15276724 80 18410013243086072484", "15328829 1 18114760290895018908", "19958102 18 18270965635678208190", "21236236 1 18342460287909829752", "21304303 64 17168431574690855836", "21792964 463 17313684680514736612", "21814621 53 16805598114612619064", "23559900 14 17702942664318206608", "25147074 1 18261675875294660618", "2818148 4 17754187689122689671", "350125 39 18411698794938791928", "469060 322 17313396564990733453", "504579 68 18114195120923306518", "6009941 240 17313103038746974099", "7226269 152 18412260627567369123", "7237137 82 18409166623670070124" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69563, 10, -2 }, { 1498, 10, -2 }, { 374, 10, -2 }, { 193, 10, -2 }, { 1743, 10, -2 }, { 66, 10, -2 }, { -26, 10, -2 }, { -2, 10, 0 }, { -123, 10, -2 }, { -33, 10, -1 }, { 33, 10, -2 }, { -28, 10, -2 }, { 38, 10, -2 }, { -155, 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 { 1500563, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3855, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 52, 108, 31, 110, 48, 90, 89, 23, 76, 97, 57, 79, 54, 87, 45, 68, 65, 101, 46, 96, 93, 98, 67, 69, 107, 99, 104, 24, 36, 91, 58, 60, 94, 106, 62, 16, 49, 80, 105, 63, 51, 6, 53, 40, 73, 88, 11, 83, 61, 42, 34, 100, 13, 59, 15, 3, 86, 82, 20, 38, 103, 44, 66, 56, 30, 70, 92, 47, 28, 75, 95, 41, 50, 33, 81, 5, 109, 27, 14, 35, 55, 25, 17, 77, 102, 71, 37, 19, 39, 21, 22, 7, 85, 29, 74, 2, 9, 32, 8, 64, 72, 43, 18, 4, 78, 84, 10, 26, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.18", "10 0.37", "12 0.28", "13 0.37", "14 0.28", "15 0.41", "16 -0.15", "18 0.2", "19 0.12", "2 -0.19", "20 0.16", "21 0.57", "22 -0.14", "26 0.3", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.19", "30 -0.15", "31 0.19", "32 0.19", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.68", "45 0.4", "46 0.15", "47 0.4", "48 0.15", "5 -0.68", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.84", "8 -0.62", "9 -0.48" } }, { 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 { "11", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "3 18 24 25 hydrophobe", "3 7 8 15 cation", "5 7 10 11 12 13 rings", "6 22 27 28 31 32 35 rings", "6 23 29 30 33 34 36 rings", "6 8 15 16 17 19 20 rings" } } }, count { heavy-atom 36, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }