PC-Compounds ::= { { id { id cid 5280890 }, 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 { 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, 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, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 9, 12, 8, 37, 12, 40, 16, 54, 26, 60, 26, 8, 9, 11, 27, 10, 28, 13, 29, 12, 30, 31, 14, 32, 33, 34, 15, 35, 18, 36, 16, 38, 17, 39, 19, 41, 42, 20, 43, 21, 44, 45, 22, 46, 47, 23, 48, 49, 24, 50, 51, 25, 52, 53, 26, 55, 56, 57, 58, 59 }, order { 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, double, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 11, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 10, bottom 7, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 7, bottom 13, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 3, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 17, bottom 15, below 39, parity counterclockwise, type tetrahedral }, planar { left 13, ltop 9, lbottom 35, right 15, rtop 38, rbottom 16, parity opposite, type planar }, planar { left 14, ltop 11, lbottom 36, right 18, rtop 20, rbottom 43, parity same, 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, 57, 58, 59, 60 }, conformers { { x { { -29228, 10, -4 }, { -3382, 10, -3 }, { -45456, 10, -4 }, { 13397, 10, -4 }, { 21189, 10, -4 }, { 1057, 10, -4 }, { -1844, 10, -3 }, { -32091, 10, -4 }, { -18323, 10, -4 }, { -43633, 10, -4 }, { -7027, 10, -4 }, { -4212, 10, -3 }, { -5848, 10, -4 }, { -6328, 10, -4 }, { 2337, 10, -4 }, { 14837, 10, -4 }, { 274, 10, -2 }, { -57, 10, -4 }, { 29683, 10, -4 }, { 7577, 10, -4 }, { 41768, 10, -4 }, { 2118, 10, -4 }, { 44496, 10, -4 }, { 9989, 10, -4 }, { 56506, 10, -4 }, { 10018, 10, -4 }, { -17348, 10, -4 }, { -3271, 10, -3 }, { -19553, 10, -4 }, { -4368, 10, -3 }, { -53194, 10, -4 }, { -7686, 10, -4 }, { 2588, 10, -4 }, { -49363, 10, -4 }, { -3473, 10, -4 }, { -11627, 10, -4 }, { -42402, 10, -4 }, { -52, 10, -4 }, { 16346, 10, -4 }, { -48796, 10, -4 }, { 26706, 10, -4 }, { 36133, 10, -4 }, { -447, 10, -4 }, { 30993, 10, -4 }, { 20879, 10, -4 }, { 17958, 10, -4 }, { 8047, 10, -4 }, { 4016, 10, -3 }, { 50652, 10, -4 }, { -8363, 10, -4 }, { 2158, 10, -4 }, { 46318, 10, -4 }, { 35688, 10, -4 }, { 5728, 10, -4 }, { 5765, 10, -4 }, { 20359, 10, -4 }, { 65544, 10, -4 }, { 54848, 10, -4 }, { 58292, 10, -4 }, { 2115, 10, -3 } }, y { { -12085, 10, -4 }, { -5057, 10, -4 }, { -23016, 10, -4 }, { -38147, 10, -4 }, { 29772, 10, -4 }, { 21832, 10, -4 }, { 144, 10, -3 }, { 3526, 10, -4 }, { -11822, 10, -4 }, { 1466, 10, -4 }, { 2399, 10, -4 }, { -11322, 10, -4 }, { -13762, 10, -4 }, { 14996, 10, -4 }, { -24302, 10, -4 }, { -26213, 10, -4 }, { -27831, 10, -4 }, { 26421, 10, -4 }, { -16101, 10, -4 }, { 28435, 10, -4 }, { -18047, 10, -4 }, { 39831, 10, -4 }, { -6054, 10, -4 }, { 42073, 10, -4 }, { -8542, 10, -4 }, { 3011, 10, -3 }, { 964, 10, -3 }, { 13784, 10, -4 }, { -20246, 10, -4 }, { 9994, 10, -4 }, { 1294, 10, -4 }, { -6004, 10, -4 }, { 867, 10, -4 }, { -10746, 10, -4 }, { -6098, 10, -4 }, { 14749, 10, -4 }, { -2929, 10, -4 }, { -32035, 10, -4 }, { -17908, 10, -4 }, { -29588, 10, -4 }, { -37172, 10, -4 }, { -29074, 10, -4 }, { 34746, 10, -4 }, { -6905, 10, -4 }, { -14627, 10, -4 }, { 30759, 10, -4 }, { 19282, 10, -4 }, { -26987, 10, -4 }, { -19993, 10, -4 }, { 37717, 10, -4 }, { 49165, 10, -4 }, { 2876, 10, -4 }, { -4019, 10, -4 }, { -36954, 10, -4 }, { 50541, 10, -4 }, { 44527, 10, -4 }, { -10314, 10, -4 }, { -17237, 10, -4 }, { 145, 10, -4 }, { 22123, 10, -4 } }, z { { 11324, 10, -4 }, { -24064, 10, -4 }, { -2146, 10, -4 }, { 24616, 10, -4 }, { 30403, 10, -4 }, { 23584, 10, -4 }, { -5915, 10, -4 }, { -12808, 10, -4 }, { 2033, 10, -4 }, { -299, 10, -3 }, { -16096, 10, -4 }, { 5256, 10, -4 }, { 10096, 10, -4 }, { -24206, 10, -4 }, { 8767, 10, -4 }, { 1689, 10, -3 }, { 8225, 10, -4 }, { -2102, 10, -3 }, { -1354, 10, -4 }, { -8254, 10, -4 }, { -1057, 10, -3 }, { 462, 10, -4 }, { -19657, 10, -4 }, { 13409, 10, -4 }, { -28658, 10, -4 }, { 22675, 10, -4 }, { 1342, 10, -4 }, { -16638, 10, -4 }, { -4905, 10, -4 }, { 3913, 10, -4 }, { -8344, 10, -4 }, { -23143, 10, -4 }, { -11088, 10, -4 }, { 13465, 10, -4 }, { 17434, 10, -4 }, { -33713, 10, -4 }, { -28108, 10, -4 }, { 1503, 10, -4 }, { 23888, 10, -4 }, { 4193, 10, -4 }, { 2485, 10, -4 }, { 14757, 10, -4 }, { -27995, 10, -4 }, { 4482, 10, -4 }, { -7701, 10, -4 }, { -10955, 10, -4 }, { -2306, 10, -4 }, { -16725, 10, -4 }, { -4434, 10, -4 }, { 2949, 10, -4 }, { -5305, 10, -4 }, { -13568, 10, -4 }, { -25854, 10, -4 }, { 30481, 10, -4 }, { 18925, 10, -4 }, { 10833, 10, -4 }, { -22741, 10, -4 }, { -35098, 10, -4 }, { -35072, 10, -4 }, { 36544, 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 "0050947A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 282162, 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 { 71144, 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 { "12788726 201 17909264689408666948", "13615921 28 17912120344692109880", "14932701 244 18200315417009129560", "14932702 115 18045209454018553380", "21795232 40 17611225862721866356", "23559900 14 17969786470200233519", "35225 105 17410496481265300184", "469060 322 17098943445101438452", "5283178 26 17977640324517882040", "9981440 41 16371307566462310818" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49985, 10, -2 }, { 798, 10, -2 }, { 541, 10, -2 }, { 311, 10, -2 }, { 4, 10, 0 }, { 458, 10, -2 }, { 47, 10, -2 }, { -687, 10, -2 }, { -615, 10, -2 }, { 177, 10, -2 }, { 435, 10, -2 }, { 223, 10, -2 }, { 171, 10, -2 }, { 4, 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 { 972326, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2971, 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, 99, 112, 145, 78, 76, 2, 131, 55, 101, 77, 16, 92, 89, 32, 127, 45, 36, 46, 37, 87, 17, 105, 140, 98, 100, 121, 28, 104, 43, 23, 136, 29, 54, 79, 86, 72, 4, 118, 135, 85, 53, 109, 41, 106, 93, 128, 3, 20, 139, 148, 21, 8, 34, 119, 137, 124, 83, 60, 15, 90, 10, 52, 81, 13, 115, 68, 123, 142, 82, 26, 132, 63, 94, 71, 120, 88, 129, 24, 117, 97, 65, 56, 80, 64, 122, 144, 61, 70, 48, 111, 39, 27, 114, 130, 143, 74, 12, 67, 14, 125, 113, 25, 47, 50, 95, 102, 75, 59, 5, 62, 73, 126, 103, 116, 42, 49, 9, 18, 96, 138, 57, 44, 11, 134, 141, 19, 6, 91, 51, 146, 110, 84, 107, 35, 108, 22, 38, 147, 58, 133, 33, 40, 7, 31, 30, 66, 69 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.56", "11 0.14", "12 0.56", "13 -0.29", "14 -0.29", "15 -0.29", "16 0.42", "18 -0.29", "2 -0.68", "20 0.14", "24 0.06", "26 0.66", "3 -0.68", "35 0.15", "36 0.15", "37 0.4", "38 0.15", "4 -0.68", "40 0.4", "43 0.15", "5 -0.65", "54 0.4", "6 -0.57", "60 0.5", "8 0.28", "9 0.42" } }, { 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 { 132, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 25 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "3 5 6 26 anion", "4 17 19 21 23 hydrophobe", "4 18 20 22 24 hydrophobe", "6 1 7 8 9 10 12 rings" } } }, count { heavy-atom 26, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }