PC-Compounds ::= { { id { id cid 656507 }, 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 }, element { o, o, o, o, 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, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 2, 12, 55, 24, 56, 24, 6, 7, 25, 26, 8, 27, 28, 9, 29, 30, 13, 31, 32, 11, 33, 11, 12, 34, 35, 36, 16, 37, 38, 39, 40, 15, 17, 41, 42, 18, 43, 44, 20, 45, 24, 46, 47, 21, 48, 21, 22, 49, 50, 23, 51, 52, 23, 53, 54 }, order { single, single, single, single, single, double, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 1, top 10, bottom 16, below 37, parity clockwise, type tetrahedral }, planar { left 9, ltop 7, lbottom 33, right 11, rtop 10, rbottom 36, parity any, type planar }, planar { left 16, ltop 12, lbottom 45, right 20, rtop 23, rbottom 51, parity any, type planar }, planar { left 18, ltop 15, lbottom 48, right 21, rtop 19, rbottom 52, parity any, type planar }, planar { left 22, ltop 19, lbottom 53, right 23, rtop 20, rbottom 54, parity any, type planar } }, 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 }, conformers { { x { { 59506, 10, -4 }, { 68172, 10, -4 }, { -70561, 10, -4 }, { -49473, 10, -4 }, { 1863, 10, -4 }, { 365, 10, -4 }, { 1386, 10, -3 }, { -11523, 10, -4 }, { 26902, 10, -4 }, { 47503, 10, -4 }, { 34236, 10, -4 }, { 46891, 10, -4 }, { -12928, 10, -4 }, { -40479, 10, -4 }, { -3747, 10, -3 }, { 36228, 10, -4 }, { -54797, 10, -4 }, { -23323, 10, -4 }, { -5211, 10, -4 }, { 25882, 10, -4 }, { -19338, 10, -4 }, { 5667, 10, -4 }, { 15759, 10, -4 }, { -57732, 10, -4 }, { -726, 10, -3 }, { 2796, 10, -4 }, { 9454, 10, -4 }, { -766, 10, -4 }, { 12555, 10, -4 }, { 14156, 10, -4 }, { -20754, 10, -4 }, { -10428, 10, -4 }, { 30422, 10, -4 }, { 55128, 10, -4 }, { 50741, 10, -4 }, { 30711, 10, -4 }, { 4486, 10, -3 }, { -4015, 10, -4 }, { -21565, 10, -4 }, { -14344, 10, -4 }, { -38788, 10, -4 }, { -33465, 10, -4 }, { -38851, 10, -4 }, { -44526, 10, -4 }, { 37279, 10, -4 }, { -61824, 10, -4 }, { -56512, 10, -4 }, { -1582, 10, -3 }, { -4095, 10, -4 }, { -3771, 10, -4 }, { 2487, 10, -3 }, { -27003, 10, -4 }, { 5333, 10, -4 }, { 16488, 10, -4 }, { 73244, 10, -4 }, { -72343, 10, -4 } }, y { { 6535, 10, -4 }, { 323, 10, -3 }, { -17106, 10, -4 }, { -21532, 10, -4 }, { -24311, 10, -4 }, { -1721, 10, -3 }, { -33847, 10, -4 }, { -7576, 10, -4 }, { -26927, 10, -4 }, { -14325, 10, -4 }, { -20902, 10, -4 }, { 671, 10, -4 }, { -264, 10, -4 }, { 4659, 10, -4 }, { 19404, 10, -4 }, { 748, 10, -3 }, { 804, 10, -4 }, { 22763, 10, -4 }, { 3563, 10, -3 }, { 1475, 10, -3 }, { 32218, 10, -4 }, { 28334, 10, -4 }, { 21198, 10, -4 }, { -13676, 10, -4 }, { -30021, 10, -4 }, { -16808, 10, -4 }, { -11523, 10, -4 }, { -24713, 10, -4 }, { -41914, 10, -4 }, { -38663, 10, -4 }, { -13144, 10, -4 }, { -219, 10, -4 }, { -26961, 10, -4 }, { -19177, 10, -4 }, { -15885, 10, -4 }, { -20896, 10, -4 }, { 2252, 10, -4 }, { 5728, 10, -4 }, { 6451, 10, -4 }, { -7341, 10, -4 }, { 2665, 10, -4 }, { -174, 10, -3 }, { 21409, 10, -4 }, { 25792, 10, -4 }, { 6355, 10, -4 }, { 6974, 10, -4 }, { 2427, 10, -4 }, { 16826, 10, -4 }, { 33993, 10, -4 }, { 46369, 10, -4 }, { 1594, 10, -3 }, { 38084, 10, -4 }, { 29505, 10, -4 }, { 20059, 10, -4 }, { -3631, 10, -4 }, { -2654, 10, -3 } }, z { { -3154, 10, -4 }, { -14312, 10, -4 }, { -9104, 10, -4 }, { -1873, 10, -4 }, { 1315, 10, -4 }, { 14818, 10, -4 }, { 795, 10, -4 }, { 1527, 10, -3 }, { 3504, 10, -4 }, { -3304, 10, -4 }, { -5971, 10, -4 }, { -6456, 10, -4 }, { 28531, 10, -4 }, { -5819, 10, -4 }, { -8763, 10, -4 }, { 17, 10, -2 }, { -9405, 10, -4 }, { -5008, 10, -4 }, { 7453, 10, -4 }, { -2815, 10, -4 }, { 3651, 10, -4 }, { 2, 10, -3 }, { 5261, 10, -4 }, { -6336, 10, -4 }, { -799, 10, -4 }, { -6641, 10, -4 }, { 17103, 10, -4 }, { 22739, 10, -4 }, { 8106, 10, -4 }, { -9057, 10, -4 }, { 13287, 10, -4 }, { 7252, 10, -4 }, { 13788, 10, -4 }, { -9515, 10, -4 }, { 7073, 10, -4 }, { -16257, 10, -4 }, { -17139, 10, -4 }, { 30644, 10, -4 }, { 2827, 10, -3 }, { 36758, 10, -4 }, { 4842, 10, -4 }, { -11335, 10, -4 }, { -19451, 10, -4 }, { -3319, 10, -4 }, { 12495, 10, -4 }, { -3696, 10, -4 }, { -20102, 10, -4 }, { -10178, 10, -4 }, { 18242, 10, -4 }, { 5743, 10, -4 }, { -13589, 10, -4 }, { 8681, 10, -4 }, { -10816, 10, -4 }, { 16041, 10, -4 }, { -9646, 10, -4 }, { -7089, 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 "000A047B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 88391, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30504, 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 { "12838863 1 18262223457491632786", "13383661 66 17632031753470985622", "13402501 40 18335982059835038647", "14681490 219 18410571778008051765", "14931854 50 18334574616189817661", "17909252 39 18271518711048167635", "20429585 67 18410577275840205331", "23352939 185 18272089392438619907", "463206 1 18341047531743263495", "59755656 215 18408320012206036447" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 47043, 10, -2 }, { 14, 10, 0 }, { 451, 10, -2 }, { 146, 10, -2 }, { 432, 10, -2 }, { 85, 10, -2 }, { -106, 10, -2 }, { -54, 10, -1 }, { 837, 10, -2 }, { 97, 10, -2 }, { -35, 10, -2 }, { 57, 10, -2 }, { -16, 10, -2 }, { -5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 888123, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2894, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 107, 28, 111, 38, 5, 60, 17, 99, 49, 119, 4, 128, 97, 56, 82, 42, 132, 96, 21, 19, 80, 22, 101, 110, 6, 45, 31, 93, 118, 78, 46, 37, 105, 59, 48, 27, 137, 129, 61, 51, 140, 68, 108, 65, 113, 32, 15, 75, 53, 126, 123, 44, 67, 134, 86, 87, 41, 26, 9, 127, 139, 36, 76, 72, 122, 115, 14, 112, 58, 124, 135, 133, 98, 125, 109, 94, 18, 73, 103, 102, 12, 40, 95, 91, 54, 120, 2, 114, 130, 64, 50, 116, 20, 57, 136, 90, 81, 52, 79, 100, 7, 25, 85, 69, 121, 104, 11, 74, 62, 47, 83, 34, 10, 29, 71, 89, 55, 77, 23, 106, 43, 33, 117, 131, 70, 30, 35, 66, 63, 138, 24, 39, 92, 84, 8, 13, 16, 88, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.28", "10 0.14", "11 -0.29", "12 0.42", "15 0.14", "16 -0.29", "17 0.06", "18 -0.29", "19 0.28", "2 -0.4", "20 -0.15", "21 -0.29", "22 -0.29", "23 -0.15", "24 0.66", "3 -0.65", "33 0.15", "36 0.15", "4 -0.57", "45 0.15", "48 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "56 0.5", "7 0.14", "9 -0.29" } }, { 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 { 15, 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 { "6", "1 13 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 14 15 17 18 hydrophobe", "5 5 6 7 8 9 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 0, bond-chiral-undef 4, isotope-atom 0, covalent-unit 1, tautomers 1 } } }