PC-Compounds ::= { { id { id cid 17951855 }, 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 }, element { s, s, f, f, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 29, 29, 29 }, aid2 { 12, 13, 11, 15, 28, 28, 28, 20, 29, 30, 48, 30, 10, 13, 11, 12, 31, 32, 22, 14, 18, 19, 17, 23, 17, 20, 27, 33, 24, 34, 25, 35, 26, 24, 25, 28, 36, 37, 38, 26, 39, 40, 41, 42, 43, 44, 45, 30, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 1617, 10, -3 }, { 48975, 10, -4 }, { -50774, 10, -4 }, { -52984, 10, -4 }, { -53216, 10, -4 }, { 1984, 10, -4 }, { -33392, 10, -4 }, { -21589, 10, -4 }, { 18479, 10, -4 }, { 31191, 10, -4 }, { 42616, 10, -4 }, { 31952, 10, -4 }, { 977, 10, -3 }, { -4531, 10, -4 }, { 34834, 10, -4 }, { 1869, 10, -3 }, { 29722, 10, -4 }, { -13015, 10, -4 }, { -9876, 10, -4 }, { 12768, 10, -4 }, { -32186, 10, -4 }, { 43733, 10, -4 }, { 28914, 10, -4 }, { -26842, 10, -4 }, { -23703, 10, -4 }, { 1788, 10, -3 }, { 13345, 10, -4 }, { -46971, 10, -4 }, { -1001, 10, -3 }, { -21937, 10, -4 }, { 39811, 10, -4 }, { 50871, 10, -4 }, { 34344, 10, -4 }, { -9527, 10, -4 }, { -3462, 10, -4 }, { 51063, 10, -4 }, { 41176, 10, -4 }, { 4857, 10, -3 }, { 32762, 10, -4 }, { -33381, 10, -4 }, { -27677, 10, -4 }, { 13421, 10, -4 }, { 13693, 10, -4 }, { 2992, 10, -4 }, { 19141, 10, -4 }, { -1079, 10, -3 }, { -1005, 10, -3 }, { -41348, 10, -4 } }, y { { -35611, 10, -4 }, { 826, 10, -4 }, { -2132, 10, -4 }, { -17328, 10, -4 }, { -22979, 10, -4 }, { 36971, 10, -4 }, { 3337, 10, -3 }, { 47446, 10, -4 }, { -14561, 10, -4 }, { -19408, 10, -4 }, { -12167, 10, -4 }, { -30733, 10, -4 }, { -2231, 10, -3 }, { -20425, 10, -4 }, { 11716, 10, -4 }, { 26153, 10, -4 }, { 1766, 10, -3 }, { -31075, 10, -4 }, { -7948, 10, -4 }, { 28703, 10, -4 }, { -16776, 10, -4 }, { -38443, 10, -4 }, { 14264, 10, -4 }, { -29252, 10, -4 }, { -6124, 10, -4 }, { 22758, 10, -4 }, { 32432, 10, -4 }, { -14827, 10, -4 }, { 3137, 10, -3 }, { 38431, 10, -4 }, { -7765, 10, -4 }, { -19057, 10, -4 }, { 15787, 10, -4 }, { -41091, 10, -4 }, { 491, 10, -4 }, { -31852, 10, -4 }, { -46261, 10, -4 }, { -43271, 10, -4 }, { 9722, 10, -4 }, { -37619, 10, -4 }, { 3666, 10, -4 }, { 24706, 10, -4 }, { 43348, 10, -4 }, { 29283, 10, -4 }, { 29586, 10, -4 }, { 20736, 10, -4 }, { 32793, 10, -4 }, { 37805, 10, -4 } }, z { { -7959, 10, -4 }, { -675, 10, -4 }, { 4911, 10, -4 }, { -10404, 10, -4 }, { 10594, 10, -4 }, { -4393, 10, -4 }, { -9099, 10, -4 }, { 4367, 10, -4 }, { 6868, 10, -4 }, { 4485, 10, -4 }, { 10421, 10, -4 }, { -3348, 10, -4 }, { 795, 10, -4 }, { 1003, 10, -4 }, { -1734, 10, -4 }, { 897, 10, -3 }, { 9803, 10, -4 }, { -2022, 10, -4 }, { 4222, 10, -4 }, { -34, 10, -2 }, { 1395, 10, -4 }, { -7804, 10, -4 }, { -14104, 10, -4 }, { -1825, 10, -4 }, { 4418, 10, -4 }, { -14936, 10, -4 }, { 21418, 10, -4 }, { 1602, 10, -4 }, { -9698, 10, -4 }, { -3873, 10, -4 }, { 20047, 10, -4 }, { 12508, 10, -4 }, { 19468, 10, -4 }, { -4343, 10, -4 }, { 6625, 10, -4 }, { -12573, 10, -4 }, { -15033, 10, -4 }, { 753, 10, -4 }, { -23201, 10, -4 }, { -4138, 10, -4 }, { 6951, 10, -4 }, { -24652, 10, -4 }, { 20627, 10, -4 }, { 23104, 10, -4 }, { 30265, 10, -4 }, { -7212, 10, -4 }, { -20554, 10, -4 }, { -5459, 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 "0111EC6F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 659656, 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 { 4066, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10074138 170 16097371644293709314", "10864689 126 17113258837144606813", "1100329 8 17906452121711657092", "11513181 2 18128813041271705030", "12156800 1 18121808061465201382", "12925494 130 18338518655595601355", "13122387 1 17832982745974323669", "13140716 1 18047746289737490994", "1361 2 17906728464429542635", "15420108 30 17767102570014447098", "15483637 11 18265614277962508253", "16067690 210 14997100567809641759", "18681886 176 18124592248451504090", "19930381 70 17976256064905150551", "20567600 299 18269554008502861130", "20764821 26 18264496078684081869", "20775438 99 17764271013095988151", "20905425 154 18411707564934566596", "21133410 90 17632000984409796673", "21860390 5 18341899644702272766", "22113638 7 17618214457142875256", "23559900 14 18342740736627460818", "3014063 31 18408881862621345685", "338550 245 18261118426482793077", "513532 50 18058742415395941014", "653340 110 18411691067907822944" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58067, 10, -2 }, { 939, 10, -2 }, { 699, 10, -2 }, { 123, 10, -2 }, { 704, 10, -2 }, { 405, 10, -2 }, { -14, 10, -2 }, { -604, 10, -2 }, { -26, 10, -2 }, { 128, 10, -2 }, { 76, 10, -2 }, { -5, 10, -1 }, { 85, 10, -2 }, { 11, 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 { 1223804, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3325, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 6, 66, 88, 16, 59, 80, 36, 17, 41, 23, 38, 34, 62, 10, 44, 61, 93, 32, 48, 89, 65, 55, 27, 7, 33, 12, 63, 68, 42, 73, 53, 13, 90, 18, 56, 35, 21, 47, 54, 76, 39, 75, 37, 78, 46, 4, 86, 45, 15, 57, 94, 22, 49, 92, 50, 25, 26, 77, 11, 60, 43, 19, 24, 72, 71, 52, 70, 69, 31, 5, 40, 14, 30, 67, 74, 79, 20, 83, 8, 51, 85, 2, 64, 3, 81, 91, 9, 84, 58, 82, 87, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 0.05", "11 0.41", "12 -0.14", "13 0.33", "14 0.05", "15 0.1", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.33", "20 0.08", "21 -0.14", "22 0.18", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.14", "28 1.16", "29 0.34", "3 -0.34", "30 0.66", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "48 0.5", "5 -0.34", "6 -0.36", "7 -0.65", "8 -0.57", "9 -0.57" } }, { 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 { 8, 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 { "8", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 7 8 30 anion", "5 1 9 10 12 13 rings", "6 14 18 19 21 24 25 rings", "6 15 16 17 20 23 26 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }