PC-Compounds ::= { { id { id cid 99600 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 4, 9, 14, 8, 14, 4, 7, 8, 23, 24, 6, 15, 16, 25, 7, 12, 26, 13, 17, 18, 11, 21, 22, 27, 19, 20, 13, 28, 29, 30, 31, 32, 33, 34, 35, 36, 19, 37, 20, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -4078, 10, -4 }, { 12932, 10, -4 }, { 19846, 10, -4 }, { 5559, 10, -4 }, { 54316, 10, -4 }, { 43417, 10, -4 }, { 30163, 10, -4 }, { 22913, 10, -4 }, { -17816, 10, -4 }, { -59487, 10, -4 }, { -45057, 10, -4 }, { 46466, 10, -4 }, { 36267, 10, -4 }, { 674, 10, -4 }, { 52935, 10, -4 }, { 55369, 10, -4 }, { -26825, 10, -4 }, { -22803, 10, -4 }, { -40321, 10, -4 }, { -36299, 10, -4 }, { -66474, 10, -4 }, { -61696, 10, -4 }, { 3517, 10, -4 }, { 4748, 10, -4 }, { 63934, 10, -4 }, { 27667, 10, -4 }, { -64652, 10, -4 }, { 56741, 10, -4 }, { 388, 10, -2 }, { -7262, 10, -4 }, { 43949, 10, -4 }, { 61584, 10, -4 }, { 52383, 10, -4 }, { 56569, 10, -4 }, { 64041, 10, -4 }, { 46478, 10, -4 }, { -23445, 10, -4 }, { -16378, 10, -4 }, { -47, 10, -1 }, { -39782, 10, -4 }, { -62512, 10, -4 }, { -77221, 10, -4 }, { -65181, 10, -4 }, { -5697, 10, -3 }, { -72395, 10, -4 }, { -57538, 10, -4 } }, y { { 7948, 10, -4 }, { 25143, 10, -4 }, { 1544, 10, -4 }, { -3076, 10, -4 }, { -14002, 10, -4 }, { -3847, 10, -4 }, { -7933, 10, -4 }, { 15245, 10, -4 }, { 4502, 10, -4 }, { -5945, 10, -4 }, { -233, 10, -3 }, { 9717, 10, -4 }, { 19216, 10, -4 }, { 20932, 10, -4 }, { -23295, 10, -4 }, { -22407, 10, -4 }, { 12684, 10, -4 }, { -7191, 10, -4 }, { 93, 10, -2 }, { -10575, 10, -4 }, { -6337, 10, -4 }, { -19291, 10, -4 }, { -10851, 10, -4 }, { -7366, 10, -4 }, { -8811, 10, -4 }, { -18497, 10, -4 }, { 1753, 10, -4 }, { 13087, 10, -4 }, { 29774, 10, -4 }, { 28556, 10, -4 }, { -29531, 10, -4 }, { -29977, 10, -4 }, { -17482, 10, -4 }, { -15954, 10, -4 }, { -29082, 10, -4 }, { -28605, 10, -4 }, { 21698, 10, -4 }, { -13836, 10, -4 }, { 15807, 10, -4 }, { -19664, 10, -4 }, { -14304, 10, -4 }, { -8074, 10, -4 }, { 3167, 10, -4 }, { -19106, 10, -4 }, { -21163, 10, -4 }, { -27771, 10, -4 } }, z { { 1569, 10, -4 }, { 1202, 10, -4 }, { 1329, 10, -4 }, { 3084, 10, -4 }, { -1348, 10, -4 }, { -652, 10, -4 }, { 748, 10, -4 }, { 591, 10, -4 }, { 562, 10, -4 }, { -2488, 10, -4 }, { -1438, 10, -4 }, { -1427, 10, -4 }, { -796, 10, -4 }, { 1513, 10, -4 }, { -13556, 10, -4 }, { 11518, 10, -4 }, { -6519, 10, -4 }, { 6616, 10, -4 }, { -7509, 10, -4 }, { 5624, 10, -4 }, { 11235, 10, -4 }, { -9857, 10, -4 }, { -4387, 10, -4 }, { 13145, 10, -4 }, { -2465, 10, -4 }, { 141, 10, -3 }, { -8385, 10, -4 }, { -2518, 10, -4 }, { -1396, 10, -4 }, { 1989, 10, -4 }, { -12966, 10, -4 }, { -14289, 10, -4 }, { -22827, 10, -4 }, { 20292, 10, -4 }, { 11042, 10, -4 }, { 13105, 10, -4 }, { -1157, 10, -3 }, { 12323, 10, -4 }, { -13089, 10, -4 }, { 10453, 10, -4 }, { 17624, 10, -4 }, { 10021, 10, -4 }, { 16531, 10, -4 }, { -1974, 10, -3 }, { -11281, 10, -4 }, { -4308, 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 "0001851000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 696329, 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 { 30474, 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 { "10411042 1 18338798897911091512", "10673678 19 17316500675927970836", "11089746 13 12251899317448237567", "12107183 9 18127985113732923785", "12166972 35 18114186332260104692", "12236239 1 17775289395702102809", "12516196 113 18343299279785239096", "12596602 18 16845290579060162299", "12616971 3 17918268770854488693", "12760667 363 18411140221187474811", "13073987 5 18413952784405420736", "13533116 47 18272653475899468888", "13668630 136 17989494021705541710", "13685833 64 18410857650661904538", "13782708 43 18186516605514004099", "13862211 1 18409444752782997370", "13955234 65 18269833289004978856", "14123256 34 18341338799176993166", "1420 363 17894633673494064987", "14341114 176 18336270119408330401", "14347332 77 18409726227632750133", "14931854 50 17822858572393656386", "15183329 4 18260263010609459531", "15188451 53 16056300835363113909", "15196674 1 18409165502187908732", "17492 89 18196089937831113358", "17844677 252 18335706022245220396", "18222031 100 18343303648136101178", "193927 3 18270690770724600838", "19784866 240 18342464724795305281", "1979834 28 17489590030993574086", "200 152 18202282533067762233", "20028762 73 18273211980752364086", "20403669 9 18411141303472033318", "20645477 70 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18408321060531568789", "46194498 28 17530965834225058676", "465052 167 18273217491252602118", "5104073 3 18271803484871355680", "5281201 14 18113337518179370876", "5718773 13 18336540513533422122", "59682541 35 18271792533611663986", "59755656 215 18040151803720826755", "8863177 126 18114474469105735611", "960060 61 17240771649281696406", "9709674 26 18188213233232623435" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 44279, 10, -2 }, { 1663, 10, -2 }, { 241, 10, -2 }, { 96, 10, -2 }, { 984, 10, -2 }, { 17, 10, -2 }, { 4, 10, -2 }, { -1111, 10, -2 }, { 72, 10, -2 }, { -265, 10, -2 }, { 21, 10, -2 }, { 14, 10, -2 }, { -44, 10, -2 }, { 14, 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 { 945313, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 242, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 4, 5, 7, 2, 8, 10, 9, 11, 3 } } } } }, 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 -0.52", "10 0.14", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.44", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.63", "20 -0.15", "26 0.15", "28 0.15", "29 0.15", "3 -0.14", "30 0.06", "37 0.15", "38 0.15", "39 0.15", "4 0.51", "40 0.15", "5 0.14", "6 -0.14", "7 -0.15", "8 0.18", "9 0.1" } }, { 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 { 34, 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 { "6", "3 1 2 14 cation", "3 10 21 22 hydrophobe", "3 5 15 16 hydrophobe", "6 1 2 3 4 8 14 rings", "6 3 6 7 8 12 13 rings", "6 9 11 17 18 19 20 rings" } } }, count { heavy-atom 22, 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 } } }