PC-Compounds ::= { { id { id cid 24747539 }, 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 }, element { s, f, f, f, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 24, 26, 26, 26, 27, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 5, 6, 9, 13, 28, 28, 28, 25, 60, 25, 10, 12, 11, 15, 32, 13, 17, 14, 33, 34, 19, 16, 35, 36, 25, 37, 38, 18, 39, 40, 21, 41, 20, 42, 43, 23, 44, 22, 45, 46, 23, 28, 24, 47, 48, 49, 26, 50, 51, 27, 52, 53, 29, 54, 55, 30, 56, 57, 31, 58, 59, 61, 62, 63 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, 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, single, single, single, single } }, stereo { tetrahedral { center 10, above 9, top 15, bottom 11, below 32, 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 }, conformers { { x { { 17345, 10, -4 }, { 72419, 10, -4 }, { 76562, 10, -4 }, { 64431, 10, -4 }, { 6908, 10, -4 }, { 21541, 10, -4 }, { 2502, 10, -4 }, { 18791, 10, -4 }, { 1478, 10, -3 }, { 27104, 10, -4 }, { 35862, 10, -4 }, { 8193, 10, -4 }, { 31689, 10, -4 }, { -5724, 10, -4 }, { 22803, 10, -4 }, { -14912, 10, -4 }, { 47398, 10, -4 }, { -28973, 10, -4 }, { 38239, 10, -4 }, { -38062, 10, -4 }, { 54298, 10, -4 }, { -52194, 10, -4 }, { 49724, 10, -4 }, { -61502, 10, -4 }, { 14908, 10, -4 }, { -75648, 10, -4 }, { -85371, 10, -4 }, { 66684, 10, -4 }, { -9931, 10, -3 }, { -108367, 10, -4 }, { -12212, 10, -3 }, { 32518, 10, -4 }, { 14335, 10, -4 }, { 734, 10, -3 }, { -5184, 10, -4 }, { -10174, 10, -4 }, { 16753, 10, -4 }, { 31385, 10, -4 }, { -15506, 10, -4 }, { -10804, 10, -4 }, { 51042, 10, -4 }, { -33323, 10, -4 }, { -28389, 10, -4 }, { 34703, 10, -4 }, { -38705, 10, -4 }, { -33551, 10, -4 }, { -56521, 10, -4 }, { -51592, 10, -4 }, { 55088, 10, -4 }, { -61871, 10, -4 }, { -57508, 10, -4 }, { -75179, 10, -4 }, { -79603, 10, -4 }, { -86199, 10, -4 }, { -81172, 10, -4 }, { -103779, 10, -4 }, { -98459, 10, -4 }, { -103814, 10, -4 }, { -10945, 10, -3 }, { -2935, 10, -4 }, { -127089, 10, -4 }, { -121399, 10, -4 }, { -128432, 10, -4 } }, y { { 14764, 10, -4 }, { -22684, 10, -4 }, { -9773, 10, -4 }, { -2762, 10, -3 }, { 6783, 10, -4 }, { 27596, 10, -4 }, { -9165, 10, -4 }, { -18176, 10, -4 }, { 15709, 10, -4 }, { 11356, 10, -4 }, { 4005, 10, -4 }, { 27876, 10, -4 }, { 4989, 10, -4 }, { 29392, 10, -4 }, { 2515, 10, -4 }, { 17599, 10, -4 }, { -3187, 10, -4 }, { 19746, 10, -4 }, { -1038, 10, -4 }, { 7826, 10, -4 }, { -939, 10, -3 }, { 9304, 10, -4 }, { -8347, 10, -4 }, { -2275, 10, -4 }, { -9418, 10, -4 }, { 95, 10, -4 }, { -11291, 10, -4 }, { -1719, 10, -3 }, { -9273, 10, -4 }, { -21247, 10, -4 }, { -19478, 10, -4 }, { 20193, 10, -4 }, { 36668, 10, -4 }, { 27235, 10, -4 }, { 30711, 10, -4 }, { 38604, 10, -4 }, { 8328, 10, -4 }, { -1207, 10, -4 }, { 1639, 10, -3 }, { 8284, 10, -4 }, { -4004, 10, -4 }, { 28877, 10, -4 }, { 21163, 10, -4 }, { -112, 10, -4 }, { 6535, 10, -4 }, { -1336, 10, -4 }, { 18699, 10, -4 }, { 10143, 10, -4 }, { -13167, 10, -4 }, { -3373, 10, -4 }, { -11638, 10, -4 }, { 1406, 10, -4 }, { 945, 10, -3 }, { -12342, 10, -4 }, { -20699, 10, -4 }, { -137, 10, -4 }, { -7877, 10, -4 }, { -30415, 10, -4 }, { -22539, 10, -4 }, { -16807, 10, -4 }, { -10552, 10, -4 }, { -18502, 10, -4 }, { -28139, 10, -4 } }, z { { -12504, 10, -4 }, { -13545, 10, -4 }, { 3382, 10, -4 }, { 6069, 10, -4 }, { -18564, 10, -4 }, { -17738, 10, -4 }, { 24707, 10, -4 }, { 1161, 10, -3 }, { 4589, 10, -4 }, { 12193, 10, -4 }, { 2311, 10, -4 }, { 9796, 10, -4 }, { -1097, 10, -3 }, { 3749, 10, -4 }, { 23854, 10, -4 }, { 7089, 10, -4 }, { 5139, 10, -4 }, { 1428, 10, -4 }, { -21537, 10, -4 }, { 4513, 10, -4 }, { -5348, 10, -4 }, { -1197, 10, -4 }, { -18581, 10, -4 }, { 2509, 10, -4 }, { 19193, 10, -4 }, { -2852, 10, -4 }, { 373, 10, -4 }, { -2437, 10, -4 }, { -561, 10, -3 }, { -2693, 10, -4 }, { -8929, 10, -4 }, { 15779, 10, -4 }, { 7555, 10, -4 }, { 20698, 10, -4 }, { -7114, 10, -4 }, { 7717, 10, -4 }, { 30917, 10, -4 }, { 29564, 10, -4 }, { 17975, 10, -4 }, { 3045, 10, -4 }, { 15336, 10, -4 }, { 5664, 10, -4 }, { -9431, 10, -4 }, { -3174, 10, -3 }, { 15389, 10, -4 }, { 504, 10, -4 }, { 2463, 10, -4 }, { -12119, 10, -4 }, { -26714, 10, -4 }, { 13412, 10, -4 }, { -1565, 10, -4 }, { -13735, 10, -4 }, { 1295, 10, -4 }, { 11261, 10, -4 }, { -3401, 10, -4 }, { -1512, 10, -4 }, { -16454, 10, -4 }, { -6618, 10, -4 }, { 8139, 10, -4 }, { 21834, 10, -4 }, { -4997, 10, -4 }, { -19809, 10, -4 }, { -6707, 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 "01799E1300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 349349, 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 { 40729, 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 { "10693767 8 17896316914132874282", "11409948 41 16806157753795719642", "11534866 41 16272212998893317575", "11607047 141 9799427598461703908", "11607047 74 18268430324879135028", "11828532 37 18340494486274817339", "12035758 1 16343125936743691724", "12592606 108 18412262844767545345", "12838863 1 18409448046717192030", "13530399 1 12613294441374249959", "13560911 23 12103259631041271797", "13692115 27 18343584019391626545", "14068700 675 18334298621850781028", "14359421 15 18259982639972958531", "14617042 71 7997976782910092527", "14931854 50 17894346653778008913", "15183329 4 17240480309150423789", "15274700 259 15864074312822518220", "17492 54 16588035576078006680", "2026 5 18342738499697969167", "20721686 124 13912314677220702616", "21057603 95 13110091259376311490", "23378982 100 15482127025019095707", "23523766 6 12109712599601369745", "23524908 199 13118273742924967608", "23569917 315 17701550494579848038", "3178227 256 15698278910692072525", "4112364 45 11455877079857855211", "439807 62 18411984685110013479", "484989 97 17532391905412059315", "58260988 587 17345180293976481392", "59682541 52 16298099891788158665" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59154, 10, -2 }, { 3077, 10, -2 }, { 284, 10, -2 }, { 189, 10, -2 }, { 113, 10, 0 }, { 71, 10, -2 }, { -19, 10, -2 }, { -3343, 10, -2 }, { 806, 10, -2 }, { -108, 10, -2 }, { 5, 10, -2 }, { -297, 10, -2 }, { -8, 10, -2 }, { -57, 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 { 1187203, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3503, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 58, 81, 72, 9, 65, 20, 12, 78, 38, 75, 11, 62, 67, 60, 70, 37, 33, 50, 22, 57, 49, 55, 35, 79, 34, 56, 71, 17, 46, 43, 74, 15, 18, 32, 63, 48, 14, 47, 30, 45, 66, 80, 23, 82, 64, 29, 26, 41, 73, 61, 76, 36, 10, 68, 24, 54, 2, 59, 8, 4, 7, 27, 52, 51, 42, 40, 31, 44, 69, 3, 77, 6, 19, 21, 53, 39, 25, 28, 5, 13, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 1.45", "10 0.5", "11 -0.14", "12 0.36", "13 -0.01", "15 0.06", "17 -0.15", "19 -0.15", "2 -0.34", "21 -0.14", "23 -0.15", "25 0.66", "28 1.16", "3 -0.34", "4 -0.34", "41 0.15", "44 0.15", "49 0.15", "5 -0.65", "6 -0.65", "60 0.5", "7 -0.65", "8 -0.57", "9 -0.85" } }, { 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 { 144, 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 { "8", "1 31 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 7 8 25 anion", "5 1 9 10 11 13 rings", "6 11 13 17 19 21 23 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }