PC-Compounds ::= { { id { id cid 6446027 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 18, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 16, 51, 16, 17, 5, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 15, 32, 33, 16, 34, 35, 12, 13, 36, 37, 14, 38, 39, 17, 40, 41, 18, 42, 43, 19, 44, 20, 45, 46, 47, 21, 48, 21, 49, 50 }, order { 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, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 15, ltop 9, lbottom 44, right 19, rtop 21, rbottom 48, parity same, type planar }, planar { left 20, ltop 17, lbottom 49, right 21, rtop 50, rbottom 19, parity opposite, 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 }, conformers { { x { { 65277, 10, -4 }, { 46281, 10, -4 }, { -39983, 10, -4 }, { 6855, 10, -4 }, { -1202, 10, -4 }, { 21994, 10, -4 }, { -16445, 10, -4 }, { 29505, 10, -4 }, { -22639, 10, -4 }, { 44576, 10, -4 }, { -12334, 10, -4 }, { 2893, 10, -4 }, { -18536, 10, -4 }, { 9062, 10, -4 }, { -37462, 10, -4 }, { 51844, 10, -4 }, { -33715, 10, -4 }, { 24172, 10, -4 }, { -4301, 10, -3 }, { -41405, 10, -4 }, { -35728, 10, -4 }, { 4372, 10, -4 }, { 3902, 10, -4 }, { 1932, 10, -4 }, { 1354, 10, -4 }, { 25067, 10, -4 }, { 24624, 10, -4 }, { -20984, 10, -4 }, { -18994, 10, -4 }, { 26987, 10, -4 }, { 26184, 10, -4 }, { -17513, 10, -4 }, { -20937, 10, -4 }, { 4712, 10, -3 }, { 48044, 10, -4 }, { -16447, 10, -4 }, { -15075, 10, -4 }, { 5589, 10, -4 }, { 7036, 10, -4 }, { -15746, 10, -4 }, { -14717, 10, -4 }, { 4828, 10, -4 }, { 661, 10, -3 }, { -43927, 10, -4 }, { 26946, 10, -4 }, { 28378, 10, -4 }, { 28763, 10, -4 }, { -5386, 10, -3 }, { -52214, 10, -4 }, { -24917, 10, -4 }, { 69903, 10, -4 } }, y { { -4314, 10, -4 }, { 7091, 10, -4 }, { 30462, 10, -4 }, { -24939, 10, -4 }, { -37142, 10, -4 }, { -26916, 10, -4 }, { -35444, 10, -4 }, { -14143, 10, -4 }, { -31477, 10, -4 }, { -15971, 10, -4 }, { 3355, 10, -3 }, { 33035, 10, -4 }, { 19671, 10, -4 }, { 46956, 10, -4 }, { -2919, 10, -3 }, { -3212, 10, -4 }, { 20005, 10, -4 }, { 46532, 10, -4 }, { -17123, 10, -4 }, { 7279, 10, -4 }, { -471, 10, -3 }, { -22528, 10, -4 }, { -16294, 10, -4 }, { -39891, 10, -4 }, { -45653, 10, -4 }, { -35141, 10, -4 }, { -298, 10, -2 }, { -44824, 10, -4 }, { -27855, 10, -4 }, { -11312, 10, -4 }, { -5899, 10, -4 }, { -2287, 10, -3 }, { -39617, 10, -4 }, { -18738, 10, -4 }, { -23821, 10, -4 }, { 40349, 10, -4 }, { 37683, 10, -4 }, { 28747, 10, -4 }, { 26415, 10, -4 }, { 15611, 10, -4 }, { 13078, 10, -4 }, { 53648, 10, -4 }, { 51196, 10, -4 }, { -37884, 10, -4 }, { 42654, 10, -4 }, { 56587, 10, -4 }, { 40152, 10, -4 }, { -16519, 10, -4 }, { 8274, 10, -4 }, { -5307, 10, -4 }, { 4066, 10, -4 } }, z { { 936, 10, -4 }, { 6015, 10, -4 }, { -2657, 10, -4 }, { -2387, 10, -4 }, { -6951, 10, -4 }, { -3381, 10, -4 }, { -6978, 10, -4 }, { 409, 10, -4 }, { 6463, 10, -4 }, { -929, 10, -4 }, { -1707, 10, -4 }, { -394, 10, -4 }, { -45, 10, -4 }, { -1718, 10, -4 }, { 5646, 10, -4 }, { 2446, 10, -4 }, { -94, 10, -3 }, { -83, 10, -4 }, { 3739, 10, -4 }, { 309, 10, -4 }, { 2209, 10, -4 }, { 8009, 10, -4 }, { -8463, 10, -4 }, { -17101, 10, -4 }, { -514, 10, -4 }, { 3188, 10, -4 }, { -1363, 10, -3 }, { -10427, 10, -4 }, { -1449, 10, -3 }, { 10708, 10, -4 }, { -603, 10, -3 }, { 10829, 10, -4 }, { 13633, 10, -4 }, { -11218, 10, -4 }, { 5876, 10, -4 }, { 586, 10, -3 }, { -11493, 10, -4 }, { 9336, 10, -4 }, { -8095, 10, -4 }, { 9744, 10, -4 }, { -7922, 10, -4 }, { 5862, 10, -4 }, { -11525, 10, -4 }, { 65, 10, -2 }, { 977, 10, -3 }, { -1084, 10, -4 }, { -7703, 10, -4 }, { 323, 10, -3 }, { -217, 10, -4 }, { 2596, 10, -4 }, { 3083, 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 "00625BCB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 121562, 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 { "10429389 16 17770243578182255046", "12038231 1 17040920863372631823", "13561361 72 18339348747882087584", "14647877 51 18266742578835229744", "15322535 138 17327732899626336684", "15326923 133 18057609974438788664", "15721738 15 17036666878576417668", "17627616 140 17760366990887158516", "21344244 246 17763732592751457103", "21734292 116 18194402186775478443", "3246872 21 17187564387005472228", "325973 47 18411138051965551332", "373842 8 18194394722486295576", "474144 1 17823440333765089222", "57091435 65 17832433363970367831", "6433294 58 18122912185524375044", "9543594 6 18124314063187334608" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41456, 10, -2 }, { 1109, 10, -2 }, { 791, 10, -2 }, { 73, 10, -2 }, { 1216, 10, -2 }, { 685, 10, -2 }, { -1, 10, -2 }, { -32, 10, -1 }, { 171, 10, -2 }, { -49, 10, -2 }, { -95, 10, -2 }, { -12, 10, -2 }, { -29, 10, -2 }, { 65, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 778672, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2557, 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, 46, 127, 59, 96, 100, 23, 184, 71, 18, 67, 136, 6, 20, 172, 4, 198, 65, 191, 206, 171, 104, 80, 60, 8, 79, 146, 119, 158, 133, 40, 14, 111, 113, 54, 175, 106, 53, 188, 108, 123, 39, 68, 35, 69, 115, 138, 194, 207, 27, 50, 85, 88, 190, 183, 28, 84, 195, 157, 10, 32, 36, 86, 109, 12, 216, 103, 11, 153, 156, 186, 43, 174, 131, 132, 24, 124, 72, 144, 205, 41, 77, 116, 129, 82, 81, 203, 130, 52, 74, 21, 30, 83, 185, 160, 200, 25, 121, 120, 189, 145, 3, 55, 214, 78, 169, 2, 15, 114, 126, 49, 5, 62, 31, 64, 73, 9, 179, 213, 90, 37, 66, 181, 173, 89, 140, 34, 180, 182, 48, 63, 61, 137, 70, 193, 128, 13, 105, 117, 101, 87, 154, 47, 197, 99, 118, 199, 163, 125, 168, 75, 167, 164, 178, 33, 26, 95, 162, 110, 22, 209, 165, 98, 93, 215, 212, 134, 192, 44, 51, 170, 147, 17, 7, 57, 139, 122, 16, 177, 176, 142, 202, 45, 56, 19, 201, 94, 92, 152, 135, 38, 58, 151, 112, 150, 187, 211, 76, 29, 102, 143, 107, 166, 148, 42, 155, 161, 210, 91, 159, 196, 149, 141, 204, 97, 217, 208 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.65", "10 0.06", "13 0.06", "15 -0.29", "16 0.66", "17 0.49", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.15", "3 -0.57", "44 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.5", "9 0.14" } }, { 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 { 14, 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 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 1 2 16 anion", "4 11 12 13 14 hydrophobe" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }