PC-Compounds ::= { { id { id cid 12000797 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 16, 22, 6, 16, 39, 16, 17, 40, 20, 21, 22, 10, 11, 12, 10, 13, 14, 24, 11, 13, 15, 25, 12, 14, 15, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 18, 19, 41, 20, 42, 43, 21, 44, 45, 46, 47, 48, 49, 23, 50, 51, 52 }, order { 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, single, single, single, single, single, 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, 49, 50, 51, 52 }, conformers { { x { { 4817, 10, -4 }, { -68506, 10, -4 }, { 10423, 10, -4 }, { -11442, 10, -4 }, { -46709, 10, -4 }, { 24595, 10, -4 }, { 46752, 10, -4 }, { 42027, 10, -4 }, { 4588, 10, -3 }, { 31671, 10, -4 }, { 26964, 10, -4 }, { 30802, 10, -4 }, { 48879, 10, -4 }, { 52712, 10, -4 }, { 48008, 10, -4 }, { 1567, 10, -4 }, { -22711, 10, -4 }, { -28879, 10, -4 }, { -33238, 10, -4 }, { -36816, 10, -4 }, { -41161, 10, -4 }, { -60382, 10, -4 }, { -65252, 10, -4 }, { 51664, 10, -4 }, { 4359, 10, -3 }, { 50184, 10, -4 }, { 27354, 10, -4 }, { 30047, 10, -4 }, { 22168, 10, -4 }, { 22554, 10, -4 }, { 29172, 10, -4 }, { 26192, 10, -4 }, { 59608, 10, -4 }, { 4481, 10, -3 }, { 51401, 10, -4 }, { 63508, 10, -4 }, { 58721, 10, -4 }, { 43312, 10, -4 }, { 6746, 10, -4 }, { -13143, 10, -4 }, { -18898, 10, -4 }, { -2114, 10, -3 }, { -35672, 10, -4 }, { -40247, 10, -4 }, { -28545, 10, -4 }, { -41465, 10, -4 }, { -30165, 10, -4 }, { -34754, 10, -4 }, { -49111, 10, -4 }, { -6038, 10, -3 }, { -63359, 10, -4 }, { -76044, 10, -4 } }, y { { -7055, 10, -4 }, { -1821, 10, -4 }, { -1812, 10, -4 }, { -636, 10, -3 }, { 2695, 10, -4 }, { 5, 10, -4 }, { 5668, 10, -4 }, { 13248, 10, -4 }, { -11192, 10, -4 }, { 3755, 10, -4 }, { 11306, 10, -4 }, { -13044, 10, -4 }, { 16896, 10, -4 }, { -7415, 10, -4 }, { 127, 10, -4 }, { -5242, 10, -4 }, { -9818, 10, -4 }, { 269, 10, -3 }, { -17771, 10, -4 }, { 11012, 10, -4 }, { -8994, 10, -4 }, { 5337, 10, -4 }, { 17786, 10, -4 }, { 8313, 10, -4 }, { 21278, 10, -4 }, { -20504, 10, -4 }, { 12961, 10, -4 }, { -4066, 10, -4 }, { 9235, 10, -4 }, { 20684, 10, -4 }, { -21249, 10, -4 }, { -16231, 10, -4 }, { 1849, 10, -3 }, { 26327, 10, -4 }, { -15478, 10, -4 }, { -6248, 10, -4 }, { 1426, 10, -4 }, { -2508, 10, -4 }, { -557, 10, -4 }, { -3954, 10, -4 }, { -16213, 10, -4 }, { 893, 10, -3 }, { -47, 10, -3 }, { -22248, 10, -4 }, { -26015, 10, -4 }, { 19422, 10, -4 }, { 15216, 10, -4 }, { -5316, 10, -4 }, { -14924, 10, -4 }, { 26631, 10, -4 }, { 17074, 10, -4 }, { 18815, 10, -4 } }, z { { 15762, 10, -4 }, { -9766, 10, -4 }, { -6131, 10, -4 }, { -797, 10, -4 }, { -3106, 10, -4 }, { -3873, 10, -4 }, { -1473, 10, -3 }, { 8841, 10, -4 }, { 3997, 10, -4 }, { -17084, 10, -4 }, { 639, 10, -3 }, { 1568, 10, -4 }, { -4437, 10, -4 }, { -9257, 10, -4 }, { 14192, 10, -4 }, { 4036, 10, -4 }, { 7559, 10, -4 }, { 13926, 10, -4 }, { -261, 10, -4 }, { 3845, 10, -4 }, { -9951, 10, -4 }, { -3852, 10, -4 }, { 3127, 10, -4 }, { -2416, 10, -3 }, { 1613, 10, -3 }, { 7846, 10, -4 }, { -2123, 10, -3 }, { -24618, 10, -4 }, { 16015, 10, -4 }, { 2755, 10, -4 }, { -5549, 10, -4 }, { 10975, 10, -4 }, { -2798, 10, -4 }, { -8286, 10, -4 }, { -16578, 10, -4 }, { -7704, 10, -4 }, { 1616, 10, -3 }, { 2375, 10, -3 }, { -15514, 10, -4 }, { -10512, 10, -4 }, { 15617, 10, -4 }, { 18548, 10, -4 }, { 2195, 10, -3 }, { 6905, 10, -4 }, { -5757, 10, -4 }, { 9018, 10, -4 }, { -3791, 10, -4 }, { -18045, 10, -4 }, { -14584, 10, -4 }, { -106, 10, -3 }, { 13871, 10, -4 }, { 1623, 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 "00B71E1D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 473726, 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 { 58256, 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 { "10 15 14418139534390884069", "10354089 29 14851607686852255884", "10447042 23 14908178638169855132", "11089746 13 18412260627451337576", "11796584 16 18413393150715423358", "12166972 35 18413110576063496193", "12236239 1 18259983769332344771", "12516196 113 8646765595393278111", "12596602 18 14129061409221124709", "12616971 3 16515678974521308787", "128620 24 14979959163756644458", "13167372 99 18041277660746379693", "13533116 47 18335980852960336842", "13668630 136 15123515808531628821", "13685833 64 13830127317790660375", "1420 363 13686297985067598575", "14251764 18 12324246078701849992", "14528608 73 18272932743062262727", "15142383 8 14056990625222079494", "15183329 4 18131070407726670465", "15348495 7 14346087450901842509", "15788980 27 18060702805472301934", "17844677 252 18340773757468568395", "1813 80 11815902274894180618", "18222031 100 13758076307162293194", "19489759 90 17917994958152213643", "200 152 13830131685588004739", "20028762 73 10735882750864977524", "20157964 124 17918272073742361208", "20281389 69 17894908525679015877", "20645477 70 15482682251623681708", "21150785 3 16415481579937178028", "21267235 1 11242240841399899880", "212847 35 18187365432822258384", "22061861 79 15913332377179071037", "221357 26 17346599664413281529", "23198884 109 18342457037452542631", "23536379 177 18343298154820266451", "23559900 14 17203034279701460915", "2767999 5 18113052736320253157", "2838139 119 18333725789614948293", "29717793 49 17489874817088960414", "300161 21 18260548952410180170", "3004659 81 16988847159515572918", "34797466 226 17489592306861938757", "351380 3 11455889153016075229", "4073 2 18188212103952182514", "4325135 7 11743833677524222506", "465052 167 9295290551589025960", "5104073 3 16371290055521773776", "5283173 99 17917430874501928769", "542803 24 17748826319542603027", "57724786 102 16733276736531577308", "5924683 9 14418709129033389113", "59682541 52 18271800173461840319", "59755656 215 18338520742063665582", "59755656 520 17530965783176080683", "633830 44 17167864200958295706", "8988823 20 14764340548910550858" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44665, 10, -2 }, { 169, 10, -1 }, { 155, 10, -2 }, { 136, 10, -2 }, { 1826, 10, -2 }, { 17, 10, -2 }, { 4, 10, -2 }, { 422, 10, -2 }, { 321, 10, -2 }, { 26, 10, -2 }, { -11, 10, -2 }, { -102, 10, -2 }, { 3, 10, -2 }, { -35, 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 { 948173, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 241, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 9, 7, 4, 3, 10, 5, 2, 6, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.57", "16 0.69", "17 0.3", "2 -0.57", "20 0.3", "21 0.3", "22 0.57", "23 0.06", "3 -0.73", "39 0.37", "4 -0.73", "40 0.37", "5 -0.66", "6 0.3" } }, { 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 { 74, 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 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "6 5 17 18 19 20 21 rings", "6 6 7 8 10 11 13 rings", "6 6 7 9 10 12 14 rings", "6 6 8 9 11 12 15 rings", "6 7 8 9 13 14 15 rings" } } }, count { heavy-atom 23, 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 3 } } }