PC-Compounds ::= { { id { id cid 24832037 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 9, 11, 12, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 24, 24 }, aid2 { 6, 8, 9, 10, 8, 11, 12, 13, 19, 20, 17, 32, 18, 33, 21, 23, 36, 39, 40, 20, 22, 23, 23, 25, 25, 37, 38, 18, 19, 26, 20, 27, 21, 28, 29, 30, 31, 24, 34, 25, 35 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 17, above 4, top 19, bottom 18, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 5, top 17, bottom 20, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 3, top 21, bottom 17, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 3, top 18, bottom 14, below 29, 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 }, conformers { { x { { 2698, 10, -3 }, { 50741, 10, -4 }, { -6702, 10, -4 }, { -4182, 10, -4 }, { -24451, 10, -4 }, { 17839, 10, -4 }, { -46972, 10, -4 }, { 38702, 10, -4 }, { 17926, 10, -4 }, { 3195, 10, -3 }, { 60031, 10, -4 }, { 59353, 10, -4 }, { 46315, 10, -4 }, { -26514, 10, -4 }, { -47437, 10, -4 }, { -47843, 10, -4 }, { -1657, 10, -4 }, { -14711, 10, -4 }, { 4437, 10, -4 }, { -18839, 10, -4 }, { 12561, 10, -4 }, { -19793, 10, -4 }, { -40691, 10, -4 }, { -26095, 10, -4 }, { -40948, 10, -4 }, { 4604, 10, -4 }, { -12918, 10, -4 }, { 10491, 10, -4 }, { -24538, 10, -4 }, { 20837, 10, -4 }, { 6587, 10, -4 }, { 4435, 10, -4 }, { -32681, 10, -4 }, { -9009, 10, -4 }, { -20917, 10, -4 }, { 20918, 10, -4 }, { -57985, 10, -4 }, { -43095, 10, -4 }, { 67718, 10, -4 }, { 66879, 10, -4 } }, y { { 16206, 10, -4 }, { -613, 10, -4 }, { -912, 10, -3 }, { -3804, 10, -3 }, { -29334, 10, -4 }, { 3888, 10, -4 }, { -11398, 10, -4 }, { 9215, 10, -4 }, { 23522, 10, -4 }, { 25321, 10, -4 }, { 8811, 10, -4 }, { -2215, 10, -4 }, { -13477, 10, -4 }, { -927, 10, -4 }, { 10797, 10, -4 }, { 33542, 10, -4 }, { -26443, 10, -4 }, { -19975, 10, -4 }, { -15816, 10, -4 }, { -12788, 10, -4 }, { -54, 10, -2 }, { 10944, 10, -4 }, { -1019, 10, -4 }, { 22412, 10, -4 }, { 21908, 10, -4 }, { -29426, 10, -4 }, { -12955, 10, -4 }, { -20124, 10, -4 }, { -19414, 10, -4 }, { -10294, 10, -4 }, { -78, 10, -4 }, { -4162, 10, -3 }, { -24436, 10, -4 }, { 10953, 10, -4 }, { 31717, 10, -4 }, { 32124, 10, -4 }, { 33665, 10, -4 }, { 42323, 10, -4 }, { 4832, 10, -4 }, { -8504, 10, -4 } }, z { { -2039, 10, -4 }, { 2199, 10, -4 }, { -11775, 10, -4 }, { -4352, 10, -4 }, { 11869, 10, -4 }, { -7195, 10, -4 }, { -4538, 10, -4 }, { 6627, 10, -4 }, { 9195, 10, -4 }, { -12883, 10, -4 }, { -7082, 10, -4 }, { 1578, 10, -3 }, { -4126, 10, -4 }, { -2445, 10, -4 }, { 192, 10, -4 }, { 5019, 10, -4 }, { 3573, 10, -4 }, { 7717, 10, -4 }, { -5469, 10, -4 }, { -5016, 10, -4 }, { 2111, 10, -4 }, { 19, 10, -4 }, { -2368, 10, -4 }, { 2489, 10, -4 }, { 2499, 10, -4 }, { 12029, 10, -4 }, { 15949, 10, -4 }, { -13525, 10, -4 }, { -11641, 10, -4 }, { 7339, 10, -4 }, { 9547, 10, -4 }, { -7093, 10, -4 }, { 13548, 10, -4 }, { -106, 10, -4 }, { 4399, 10, -4 }, { 12837, 10, -4 }, { 5119, 10, -4 }, { 6839, 10, -4 }, { -11698, 10, -4 }, { 15918, 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 "017AE82500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 113804, 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 { 81308, 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 17834958946939359351", "1100329 8 16899340036735042144", "11405975 8 18189049953524215242", "12107183 9 18262230033196852082", "12403260 363 18410568526459060223", "12633257 1 18113892767466978476", "12788726 201 17756437310639356626", "13177829 73 18412542081201345968", "14251764 38 18411423937731055484", "14420673 8 18261671477101164554", "14466204 15 18340762650773182112", "14787075 74 18264202686091074391", "14790565 3 18410296865688738852", "15042514 8 18120938562527336275", "15196674 1 18341612590230292812", "15256400 18 18411136918426221732", "15295992 7 18129377257986880696", "17818456 19 18408886274022198572", "21033648 29 17845918698407977146", "21279426 13 18270966713646232606", "21524375 3 18412261735764020023", "23402539 116 18342448279302232247", "23558518 356 18116714225936039202", "23559900 14 18197494228759356160", "350125 39 18410012143621443101", "351380 180 18343299288174512132", "3680242 22 18264772047881594576", "392239 28 18263096530058980843", "474 4 18336547106196782413", "5104073 3 18119259363890499817", "532947 4 18199757955550003878", "5385378 56 18196938759926288507", "6138700 20 18197501719119010414", "6328613 192 18334862762179822684", "7226269 152 18059855048064546576", "9981440 41 18410013217611707163" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44268, 10, -2 }, { 1172, 10, -2 }, { 373, 10, -2 }, { 98, 10, -2 }, { 1033, 10, -2 }, { 83, 10, -2 }, { -8, 10, -2 }, { -63, 10, -1 }, { -113, 10, -2 }, { -295, 10, -2 }, { -35, 10, -2 }, { 65, 10, -2 }, { 5, 10, -2 }, { -55, 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 { 892056, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2613, 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, 87, 62, 59, 55, 48, 54, 60, 34, 76, 29, 66, 82, 53, 81, 42, 37, 73, 49, 52, 35, 67, 12, 79, 56, 63, 84, 20, 46, 40, 45, 38, 80, 83, 23, 32, 24, 69, 74, 86, 85, 43, 68, 58, 22, 4, 36, 50, 44, 3, 64, 77, 71, 9, 27, 8, 65, 33, 28, 51, 30, 39, 15, 6, 78, 13, 26, 61, 11, 72, 70, 19, 57, 88, 41, 75, 31, 18, 21, 10, 47, 16, 25, 17, 2, 7, 5, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 1.51", "10 -0.7", "11 -0.77", "12 -0.77", "13 -0.7", "14 -0.47", "15 -0.66", "16 -0.85", "17 0.28", "18 0.28", "19 0.28", "2 1.51", "20 0.58", "21 0.28", "22 -0.04", "23 0.84", "24 -0.14", "25 0.49", "3 -0.56", "32 0.4", "33 0.4", "34 0.15", "35 0.15", "36 0.5", "37 0.4", "38 0.4", "39 0.5", "4 -0.68", "40 0.5", "5 -0.68", "6 -0.55", "7 -0.57", "8 -0.54", "9 -0.77" } }, { 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 { 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 { "16", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 15 donor", "1 16 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 7 acceptor", "1 9 acceptor", "4 2 11 12 13 anion", "5 3 17 18 19 20 rings", "6 14 15 22 23 24 25 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }