PC-Compounds ::= { { id { id cid 54635155 }, 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, 65, 66, 67, 68, 69 }, element { f, o, o, o, o, o, n, 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, 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, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36 }, aid2 { 34, 12, 24, 17, 23, 19, 20, 30, 13, 14, 19, 15, 20, 21, 28, 30, 64, 30, 31, 65, 12, 13, 16, 37, 15, 38, 39, 40, 17, 18, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 25, 22, 52, 53, 54, 23, 26, 27, 55, 56, 57, 58, 59, 60, 28, 61, 29, 62, 29, 63, 32, 33, 34, 66, 35, 67, 36, 36, 68, 69 }, order { single, single, single, single, single, double, 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, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 16, bottom 13, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 15, bottom 11, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 7, top 18, bottom 17, below 41, 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, 65, 66, 67, 68, 69 }, conformers { { x { { -7962, 10, -3 }, { 49144, 10, -4 }, { 23658, 10, -4 }, { 54905, 10, -4 }, { 7372, 10, -4 }, { -38854, 10, -4 }, { 52654, 10, -4 }, { 15441, 10, -4 }, { -31608, 10, -4 }, { -54202, 10, -4 }, { 43377, 10, -4 }, { 39725, 10, -4 }, { 55708, 10, -4 }, { 45242, 10, -4 }, { 25517, 10, -4 }, { 4618, 10, -3 }, { 32088, 10, -4 }, { 54242, 10, -4 }, { 57387, 10, -4 }, { 8282, 10, -4 }, { 14479, 10, -4 }, { 2074, 10, -4 }, { 10213, 10, -4 }, { 49989, 10, -4 }, { 66364, 10, -4 }, { -11832, 10, -4 }, { 4166, 10, -4 }, { -17727, 10, -4 }, { -9759, 10, -4 }, { -41351, 10, -4 }, { -66627, 10, -4 }, { -67007, 10, -4 }, { -78496, 10, -4 }, { -79255, 10, -4 }, { -90744, 10, -4 }, { -91124, 10, -4 }, { 34883, 10, -4 }, { 40384, 10, -4 }, { 63793, 10, -4 }, { 59673, 10, -4 }, { 4248, 10, -3 }, { 24491, 10, -4 }, { 23137, 10, -4 }, { 55012, 10, -4 }, { 37694, 10, -4 }, { 47983, 10, -4 }, { 2741, 10, -3 }, { 33735, 10, -4 }, { 57003, 10, -4 }, { 63495, 10, -4 }, { 49172, 10, -4 }, { 15229, 10, -4 }, { 4941, 10, -4 }, { 22634, 10, -4 }, { 59214, 10, -4 }, { 50243, 10, -4 }, { 41663, 10, -4 }, { 68132, 10, -4 }, { 75991, 10, -4 }, { 61874, 10, -4 }, { -17333, 10, -4 }, { 9989, 10, -4 }, { -14286, 10, -4 }, { -35169, 10, -4 }, { -54751, 10, -4 }, { -58284, 10, -4 }, { -78341, 10, -4 }, { -99986, 10, -4 }, { -100658, 10, -4 } }, y { { -283, 10, -2 }, { -31154, 10, -4 }, { 11868, 10, -4 }, { 21865, 10, -4 }, { -14772, 10, -4 }, { -5229, 10, -4 }, { 8271, 10, -4 }, { -16572, 10, -4 }, { 16705, 10, -4 }, { 11911, 10, -4 }, { -13628, 10, -4 }, { -20803, 10, -4 }, { -4382, 10, -4 }, { 18508, 10, -4 }, { -26752, 10, -4 }, { -23456, 10, -4 }, { 23236, 10, -4 }, { 30393, 10, -4 }, { 11365, 10, -4 }, { -10559, 10, -4 }, { -12364, 10, -4 }, { 2512, 10, -4 }, { 1389, 10, -3 }, { -33644, 10, -4 }, { 1229, 10, -4 }, { 3343, 10, -4 }, { 26139, 10, -4 }, { 15671, 10, -4 }, { 26998, 10, -4 }, { 6532, 10, -4 }, { 5173, 10, -4 }, { -8513, 10, -4 }, { 12217, 10, -4 }, { -15157, 10, -4 }, { 5573, 10, -4 }, { -8114, 10, -4 }, { -7492, 10, -4 }, { -13201, 10, -4 }, { -9846, 10, -4 }, { -1457, 10, -4 }, { 13731, 10, -4 }, { -34737, 10, -4 }, { -31395, 10, -4 }, { -29601, 10, -4 }, { -30142, 10, -4 }, { -18039, 10, -4 }, { 30492, 10, -4 }, { 28009, 10, -4 }, { 36188, 10, -4 }, { 2698, 10, -3 }, { 37166, 10, -4 }, { -21148, 10, -4 }, { -7435, 10, -4 }, { -5441, 10, -4 }, { -39225, 10, -4 }, { -24555, 10, -4 }, { -39931, 10, -4 }, { 4224, 10, -4 }, { 907, 10, -4 }, { -8635, 10, -4 }, { -5845, 10, -4 }, { 35177, 10, -4 }, { 36646, 10, -4 }, { 26018, 10, -4 }, { 21869, 10, -4 }, { -14664, 10, -4 }, { 22884, 10, -4 }, { 11054, 10, -4 }, { -1329, 10, -3 } }, z { { 4197, 10, -4 }, { -4537, 10, -4 }, { 2371, 10, -4 }, { -16099, 10, -4 }, { 16721, 10, -4 }, { 1876, 10, -4 }, { 272, 10, -3 }, { -52, 10, -2 }, { -2041, 10, -4 }, { -2315, 10, -4 }, { 11553, 10, -4 }, { -1694, 10, -4 }, { 9809, 10, -4 }, { 10576, 10, -4 }, { -2056, 10, -4 }, { 23005, 10, -4 }, { 4075, 10, -4 }, { 14057, 10, -4 }, { -1011, 10, -3 }, { 5213, 10, -4 }, { -19196, 10, -4 }, { 2369, 10, -4 }, { 931, 10, -4 }, { -18473, 10, -4 }, { -16783, 10, -4 }, { 1585, 10, -4 }, { -1891, 10, -4 }, { -1092, 10, -4 }, { -2887, 10, -4 }, { -567, 10, -4 }, { -1659, 10, -4 }, { 1006, 10, -4 }, { -3686, 10, -4 }, { 1647, 10, -4 }, { -3048, 10, -4 }, { -379, 10, -4 }, { 14676, 10, -4 }, { -9555, 10, -4 }, { 4898, 10, -4 }, { 19618, 10, -4 }, { 20069, 10, -4 }, { -9467, 10, -4 }, { 7569, 10, -4 }, { 20968, 10, -4 }, { 24711, 10, -4 }, { 32356, 10, -4 }, { 10851, 10, -4 }, { -5629, 10, -4 }, { 5195, 10, -4 }, { 18822, 10, -4 }, { 21012, 10, -4 }, { -25671, 10, -4 }, { -21213, 10, -4 }, { -21442, 10, -4 }, { -20325, 10, -4 }, { -24529, 10, -4 }, { -21748, 10, -4 }, { -2716, 10, -3 }, { -11606, 10, -4 }, { -16892, 10, -4 }, { 3009, 10, -4 }, { -3397, 10, -4 }, { -5059, 10, -4 }, { -4048, 10, -4 }, { -43, 10, -2 }, { 2684, 10, -4 }, { -5772, 10, -4 }, { -4627, 10, -4 }, { 118, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341AA9300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1253358, 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 { 45722, 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 { "10050765 1 18268147561559655841", "10580692 12 18409448069336786097", "11062273 19 17898582123125264189", "11719270 70 18411698803138108767", "11963148 33 18334850666971752683", "12522641 24 17775280599166521833", "13383668 362 18263340583207136128", "13617811 41 18260270772106955188", "13782708 43 18041554750819541047", "13811026 1 18408886222129351738", "15183329 4 18412830179455477057", "15352257 5 18408039620262385883", "15721738 202 18060700567910255929", "20771845 140 17203603783252749383", "21057603 40 17203338775329209582", "21130935 74 18342175566654742003", "21197605 99 18411133667014659570", "22149856 69 18059017177211758155", "24771750 20 17827085305164859157", "255183 451 17985838021543471342", "4066623 53 14056717954949848087", "4073 2 17968660535875903251", "4093350 32 18201995542915200498", "437795 163 18188773980575184307", "4625314 4 18339642231676852903", "59755656 215 18410295817336858548", "6441014 3 17260751746263853006", "9831232 110 18126850395588361382" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68432, 10, -2 }, { 2492, 10, -2 }, { 364, 10, -2 }, { 141, 10, -2 }, { 617, 10, -1 }, { 81, 10, -2 }, { -1, 10, -2 }, { 55, 10, -1 }, { -145, 10, -2 }, { -518, 10, -2 }, { -7, 10, -2 }, { -323, 10, -2 }, { 61, 10, -2 }, { 115, 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 { 1431503, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 387, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 72, 68, 98, 84, 79, 16, 42, 87, 94, 32, 48, 50, 4, 12, 69, 75, 71, 90, 56, 95, 59, 73, 82, 49, 27, 99, 41, 92, 55, 70, 17, 88, 45, 7, 46, 52, 14, 89, 39, 74, 58, 78, 60, 8, 31, 62, 80, 37, 44, 96, 65, 18, 54, 26, 28, 61, 19, 85, 24, 93, 29, 57, 5, 76, 97, 51, 10, 3, 66, 38, 43, 13, 81, 47, 21, 9, 23, 20, 35, 83, 63, 40, 91, 36, 86, 67, 15, 11, 34, 33, 53, 64, 77, 2, 25, 6, 22, 30 } } } } }, 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 -0.19", "10 -0.55", "12 0.28", "13 0.3", "14 0.3", "15 0.3", "17 0.28", "19 0.57", "2 -0.56", "20 0.54", "21 0.3", "22 0.09", "23 0.08", "24 0.28", "25 0.06", "26 -0.15", "27 -0.15", "28 0.12", "29 -0.15", "3 -0.36", "30 0.69", "31 0.12", "32 -0.15", "33 -0.15", "34 0.19", "35 -0.15", "36 -0.15", "4 -0.57", "5 -0.57", "6 -0.57", "61 0.15", "62 0.15", "63 0.15", "64 0.37", "65 0.37", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.66", "8 -0.66", "9 -0.55" } }, { 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 { 78, 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 { "9", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "6 22 23 26 27 28 29 rings", "6 31 32 33 34 35 36 rings" } } }, count { heavy-atom 36, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }