PC-Compounds ::= { { id { id cid 57187768 }, 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 }, element { 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, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25 }, aid2 { 8, 38, 11, 17, 53, 24, 59, 24, 7, 10, 11, 26, 8, 13, 27, 9, 28, 11, 29, 30, 12, 31, 32, 14, 33, 34, 15, 35, 16, 36, 37, 17, 39, 19, 40, 41, 18, 42, 20, 43, 44, 21, 45, 46, 22, 47, 48, 24, 51, 52, 23, 49, 50, 25, 54, 55, 56, 57, 58 }, order { single, single, double, 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, 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 6, above 7, top 10, bottom 11, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 13, bottom 8, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 9, below 28, parity any, type tetrahedral }, tetrahedral { center 17, above 3, top 18, bottom 15, below 42, parity counterclockwise, type tetrahedral }, planar { left 13, ltop 7, lbottom 35, right 15, rtop 17, rbottom 39, 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, 57, 58, 59 }, conformers { { x { { 5377, 10, -3 }, { 22886, 10, -4 }, { 31471, 10, -4 }, { -51649, 10, -4 }, { -48382, 10, -4 }, { 18967, 10, -4 }, { 29636, 10, -4 }, { 42101, 10, -4 }, { 4208, 10, -3 }, { 7989, 10, -4 }, { 27392, 10, -4 }, { -4184, 10, -4 }, { 25514, 10, -4 }, { -15049, 10, -4 }, { 24686, 10, -4 }, { -27528, 10, -4 }, { 20549, 10, -4 }, { 8489, 10, -4 }, { -34699, 10, -4 }, { -3778, 10, -4 }, { -4015, 10, -3 }, { -15574, 10, -4 }, { -28072, 10, -4 }, { -47039, 10, -4 }, { -39428, 10, -4 }, { 14826, 10, -4 }, { 31782, 10, -4 }, { 4168, 10, -3 }, { 46332, 10, -4 }, { 47349, 10, -4 }, { 1174, 10, -3 }, { 4758, 10, -4 }, { -8088, 10, -4 }, { -1389, 10, -4 }, { 2306, 10, -3 }, { -10959, 10, -4 }, { -17844, 10, -4 }, { 61432, 10, -4 }, { 2718, 10, -3 }, { -346, 10, -2 }, { -24703, 10, -4 }, { 18278, 10, -4 }, { 1131, 10, -3 }, { 5945, 10, -4 }, { -43056, 10, -4 }, { -28072, 10, -4 }, { -1233, 10, -4 }, { -6925, 10, -4 }, { -18035, 10, -4 }, { -12507, 10, -4 }, { -47366, 10, -4 }, { -31983, 10, -4 }, { 3899, 10, -3 }, { -31318, 10, -4 }, { -2574, 10, -3 }, { -42195, 10, -4 }, { -36587, 10, -4 }, { -48263, 10, -4 }, { -56104, 10, -4 } }, y { { 3801, 10, -4 }, { 38838, 10, -4 }, { -42254, 10, -4 }, { -3929, 10, -4 }, { 16517, 10, -4 }, { 15267, 10, -4 }, { 428, 10, -3 }, { 10553, 10, -4 }, { 24999, 10, -4 }, { 14176, 10, -4 }, { 27743, 10, -4 }, { 22648, 10, -4 }, { -8488, 10, -4 }, { 218, 10, -2 }, { -20257, 10, -4 }, { 30053, 10, -4 }, { -33072, 10, -4 }, { -39715, 10, -4 }, { 26396, 10, -4 }, { -3058, 10, -3 }, { 1212, 10, -3 }, { -36897, 10, -4 }, { -28089, 10, -4 }, { 8853, 10, -4 }, { -34763, 10, -4 }, { 15465, 10, -4 }, { 236, 10, -3 }, { 10166, 10, -4 }, { 31754, 10, -4 }, { 26123, 10, -4 }, { 17285, 10, -4 }, { 3742, 10, -4 }, { 19036, 10, -4 }, { 33137, 10, -4 }, { -8035, 10, -4 }, { 25416, 10, -4 }, { 1133, 10, -3 }, { 857, 10, -3 }, { -20792, 10, -4 }, { 29136, 10, -4 }, { 40645, 10, -4 }, { -31484, 10, -4 }, { -42965, 10, -4 }, { -4892, 10, -3 }, { 33384, 10, -4 }, { 28017, 10, -4 }, { -21213, 10, -4 }, { -27925, 10, -4 }, { -46503, 10, -4 }, { -3911, 10, -3 }, { 10797, 10, -4 }, { 4937, 10, -4 }, { -38275, 10, -4 }, { -25995, 10, -4 }, { -18464, 10, -4 }, { -44285, 10, -4 }, { -36691, 10, -4 }, { -28304, 10, -4 }, { -6134, 10, -4 } }, z { { -1965, 10, -4 }, { 309, 10, -3 }, { -6164, 10, -4 }, { -13392, 10, -4 }, { -22716, 10, -4 }, { -1201, 10, -4 }, { 1, 10, -4 }, { -6384, 10, -4 }, { -1437, 10, -4 }, { 9236, 10, -4 }, { 518, 10, -4 }, { 5489, 10, -4 }, { -6599, 10, -4 }, { 16229, 10, -4 }, { -224, 10, -4 }, { 12944, 10, -4 }, { -6899, 10, -4 }, { -118, 10, -4 }, { -83, 10, -4 }, { 688, 10, -4 }, { -224, 10, -4 }, { 8152, 10, -4 }, { 8364, 10, -4 }, { -13281, 10, -4 }, { 15975, 10, -4 }, { -11367, 10, -4 }, { 10623, 10, -4 }, { -1734, 10, -3 }, { -8901, 10, -4 }, { 8084, 10, -4 }, { 19068, 10, -4 }, { 10206, 10, -4 }, { -409, 10, -3 }, { 4085, 10, -4 }, { -17186, 10, -4 }, { 25747, 10, -4 }, { 1788, 10, -3 }, { -5587, 10, -4 }, { 10348, 10, -4 }, { 21281, 10, -4 }, { 12462, 10, -4 }, { -17507, 10, -4 }, { 9989, 10, -4 }, { -5528, 10, -4 }, { -1456, 10, -4 }, { -8661, 10, -4 }, { 5771, 10, -4 }, { -948, 10, -3 }, { 3455, 10, -4 }, { 18451, 10, -4 }, { 7909, 10, -4 }, { 1009, 10, -4 }, { -10882, 10, -4 }, { -1893, 10, -4 }, { 13063, 10, -4 }, { 11338, 10, -4 }, { 26369, 10, -4 }, { 16008, 10, -4 }, { -21849, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03689DB800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 211458, 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 { 66031, 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 { "10688039 33 17683249423233023923", "1100329 8 18050016493296505722", "13402501 40 18194688305144696763", "14931854 50 18341604898397274333", "15250474 111 18129653085509235077", "16067689 391 17628106428520060350", "17138139 8 17916565635774970109", "20028762 73 18201996583056740020", "20764821 26 18196368345799962151", "21054139 6 18273209777576098140", "21304303 94 18337378362941820833", "21857420 4 15662759999754163285", "373842 8 18410569548973195338", "3882209 13 15662796223519055931", "4283 87 17836644120048148115", "463206 1 17834403319577045257", "50150288 127 16986625021073101969", "66674814 147 18191856838842368275" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 1024, 10, -2 }, { 687, 10, -2 }, { 135, 10, -2 }, { 407, 10, -2 }, { 585, 10, -2 }, { -24, 10, -2 }, { -38, 10, -1 }, { -35, 10, -1 }, { 4, 10, -1 }, { 135, 10, -2 }, { 218, 10, -2 }, { -33, 10, -2 }, { 208, 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 { 945118, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2929, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 107, 64, 12, 174, 135, 192, 195, 170, 172, 190, 165, 88, 39, 117, 181, 25, 59, 57, 148, 177, 5, 183, 133, 104, 55, 132, 2, 69, 45, 63, 112, 191, 184, 56, 77, 72, 182, 46, 130, 62, 34, 8, 36, 178, 140, 175, 82, 163, 49, 87, 92, 44, 120, 176, 89, 119, 114, 96, 147, 93, 142, 141, 155, 160, 95, 125, 180, 35, 91, 65, 20, 76, 196, 108, 90, 151, 68, 126, 42, 139, 105, 143, 84, 83, 124, 38, 16, 94, 61, 127, 167, 166, 159, 123, 85, 33, 48, 66, 128, 153, 186, 7, 58, 116, 169, 144, 109, 115, 71, 28, 26, 27, 194, 50, 99, 41, 103, 121, 19, 193, 131, 47, 122, 162, 37, 52, 70, 74, 97, 86, 150, 134, 17, 40, 138, 158, 157, 145, 161, 189, 79, 106, 154, 146, 60, 53, 118, 111, 188, 30, 164, 149, 171, 136, 81, 185, 21, 98, 15, 43, 67, 54, 6, 101, 22, 9, 187, 168, 23, 32, 73, 31, 110, 100, 24, 179, 137, 13, 18, 51, 80, 173, 129, 78, 3, 152, 75, 4, 29, 11, 102, 156, 113, 10, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.68", "11 0.45", "13 -0.29", "15 -0.29", "17 0.42", "2 -0.57", "21 0.06", "24 0.66", "3 -0.68", "35 0.15", "38 0.4", "39 0.15", "4 -0.65", "5 -0.57", "53 0.4", "59 0.5", "6 0.06", "7 0.14", "8 0.28", "9 0.06" } }, { 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 { 138, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 10 12 14 hydrophobe", "3 16 19 21 hydrophobe", "3 4 5 24 anion", "4 18 20 22 23 hydrophobe", "5 6 7 8 9 11 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }