PC-Compounds ::= { { id { id cid 4914 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17 }, aid2 { 8, 11, 11, 5, 6, 7, 15, 36, 37, 8, 18, 19, 9, 20, 21, 10, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 12, 13, 14, 16, 32, 17, 33, 16, 17, 34, 35 }, order { 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, double, single, single, single, double, single, double, 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 }, conformers { { x { { -2193, 10, -4 }, { 5638, 10, -4 }, { -38926, 10, -4 }, { 5892, 10, -3 }, { -24971, 10, -4 }, { -47871, 10, -4 }, { -42049, 10, -4 }, { -15611, 10, -4 }, { -44769, 10, -4 }, { -56339, 10, -4 }, { 7488, 10, -4 }, { 2099, 10, -3 }, { 31286, 10, -4 }, { 22828, 10, -4 }, { 46089, 10, -4 }, { 43975, 10, -4 }, { 35516, 10, -4 }, { -22948, 10, -4 }, { -22226, 10, -4 }, { -58254, 10, -4 }, { -47387, 10, -4 }, { -35969, 10, -4 }, { -40371, 10, -4 }, { -17153, 10, -4 }, { -16841, 10, -4 }, { -35751, 10, -4 }, { -4374, 10, -3 }, { -52994, 10, -4 }, { -63672, 10, -4 }, { -58722, 10, -4 }, { -57711, 10, -4 }, { 29756, 10, -4 }, { 14797, 10, -4 }, { 52132, 10, -4 }, { 37046, 10, -4 }, { 60453, 10, -4 }, { 66587, 10, -4 } }, y { { -1098, 10, -4 }, { -21379, 10, -4 }, { 1941, 10, -4 }, { 11504, 10, -4 }, { 5861, 10, -4 }, { 12948, 10, -4 }, { -9951, 10, -4 }, { -5395, 10, -4 }, { 25398, 10, -4 }, { -1453, 10, -3 }, { -10108, 10, -4 }, { -4432, 10, -4 }, { -12953, 10, -4 }, { 9187, 10, -4 }, { 6112, 10, -4 }, { -7621, 10, -4 }, { 14516, 10, -4 }, { 8792, 10, -4 }, { 14452, 10, -4 }, { 10391, 10, -4 }, { 15334, 10, -4 }, { -18496, 10, -4 }, { -8338, 10, -4 }, { -8049, 10, -4 }, { -14294, 10, -4 }, { 30538, 10, -4 }, { 23148, 10, -4 }, { 3257, 10, -3 }, { -8104, 10, -4 }, { -15057, 10, -4 }, { -24585, 10, -4 }, { -23658, 10, -4 }, { 15923, 10, -4 }, { -14273, 10, -4 }, { 25232, 10, -4 }, { 21464, 10, -4 }, { 542, 10, -3 } }, z { { -1047, 10, -4 }, { -8613, 10, -4 }, { -787, 10, -4 }, { 4932, 10, -4 }, { 1162, 10, -4 }, { 2776, 10, -4 }, { 7131, 10, -4 }, { -294, 10, -3 }, { -5361, 10, -4 }, { 4759, 10, -4 }, { -4289, 10, -4 }, { -1854, 10, -4 }, { 1579, 10, -4 }, { -3113, 10, -4 }, { 2646, 10, -4 }, { 3856, 10, -4 }, { -838, 10, -4 }, { 11553, 10, -4 }, { -5056, 10, -4 }, { 424, 10, -4 }, { 13476, 10, -4 }, { 4053, 10, -4 }, { 17853, 10, -4 }, { -13471, 10, -4 }, { 3285, 10, -4 }, { -1894, 10, -4 }, { -16033, 10, -4 }, { -4339, 10, -4 }, { 973, 10, -3 }, { -592, 10, -3 }, { 8901, 10, -4 }, { 2582, 10, -4 }, { -5946, 10, -4 }, { 657, 10, -3 }, { -1844, 10, -4 }, { 4076, 10, -4 }, { 7479, 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 "0000133200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 471762, 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 { 25371, 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 { "10354089 29 18409167744830276088", "12107183 9 17684359560488155585", "12403259 118 18335134306411143509", "12507557 5 18411420613774807273", "12596602 18 18114175341844820568", "12916748 109 17988651808815182192", "13167823 11 18333730213019839075", "13214271 11 18410572873451299557", "13785724 45 17834673795576125594", "14123255 352 18341046341794748741", "14251764 18 18260824926277440490", "14252887 29 13479133458823316552", "14341114 176 18335426724906248801", "15188451 53 16154000152878134537", "15196674 1 18410575063214817581", "17844677 252 18410301293557038081", "18222031 100 14707207725497349718", "19489759 90 17603864516440878481", "20281389 69 18342736356181993808", "20374829 77 9871754576419918108", "20645477 70 17131565950729050990", "20871999 31 11599999951392599061", "21065199 12 18335143059807544427", "212847 35 18130783448050186896", "21709351 56 18409444774078096445", "23402539 116 18113614586687946831", "23402655 69 17988921145860996940", "23559900 14 18053665776552205751", "2916195 48 18201431523757625912", "314173 85 15068621569538984015", "351380 180 18260548930808775793", "3545911 37 18272374200177998558", "4214541 1 18335139765709994689", "4325135 7 18201437017295058647", "474229 33 18341614866906162911", "5104073 3 18336267847238587475", "77779 3 18408042892478780723", "90127 26 18336276668758657843" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32815, 10, -2 }, { 1391, 10, -2 }, { 204, 10, -2 }, { 75, 10, -2 }, { 378, 10, -2 }, { 5, 10, -1 }, { 1, 10, -2 }, { 324, 10, -2 }, { -283, 10, -2 }, { 163, 10, -2 }, { 23, 10, -2 }, { 9, 10, -2 }, { -8, 10, -2 }, { 76, 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 { 661424, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1942, 10, -1 } } } } }, 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 "2012.02.08" }, value ivec { 1, 19, 60, 52, 59, 30, 42, 36, 16, 23, 11, 7, 54, 5, 25, 51, 38, 2, 53, 37, 35, 44, 4, 12, 50, 48, 61, 56, 18, 22, 9, 62, 55, 58, 34, 6, 39, 28, 8, 20, 10, 3, 49, 29, 57, 43, 63, 32, 46, 15, 27, 68, 21, 67, 14, 45, 31, 40, 17, 41, 26, 13, 24, 64, 70, 47, 71, 33, 69, 66, 65 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.43", "11 0.63", "12 0.09", "13 -0.15", "14 -0.15", "15 0.1", "16 -0.15", "17 -0.15", "2 -0.57", "3 -0.81", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.4", "4 -0.9", "5 0.27", "6 0.27", "7 0.27", "8 0.28" } }, { 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 { 7, 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 { "5", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "6 12 13 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 2 } } }