Mrv1652305171803442D 53 58 0 0 0 0 999 V2000 -2.3833 15.2421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0477 14.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2272 14.4022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8917 13.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3766 12.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1971 13.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 13.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3531 13.7347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5247 12.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 12.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 11.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0095 11.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 10.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 9.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8839 9.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 8.4645 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9450 7.9124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7798 7.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0348 7.0668 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 7.3217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2897 6.2821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 5.6691 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 5.1170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 5.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4406 4.2713 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 4.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 3.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 1.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 0.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0015 10.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 9.6746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 11.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1440 11.3143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 9.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 6.8118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1246 6.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 4.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 31 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 13 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 7 2 1 0 0 0 0 48 11 1 0 0 0 0 10 6 1 0 0 0 0 34 29 1 0 0 0 0 40 36 1 0 0 0 0 44 39 1 0 0 0 0 50 16 1 0 0 0 0 51 19 1 0 0 0 0 52 22 1 0 0 0 0 53 25 1 0 0 0 0 M END > BMDB0006502 > bmdb > NC1=NC=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1O > InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26) > YOAHKNVSNCMZGQ-UHFFFAOYSA-N > C20H28N10O19P4 > 836.39 > 836.048266714 > 22 > 81 > 67.27247027335267 > 0 > 10 > 0 > 0 > [({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphinic acid > -0.71 > -9.537069301563317 > -2.18 > 1 > 6 > -4 > 1.7242334852204264 > 0.5901971354010653 > 4.2800790434114795 > 433.97 > 166.1038000000001 > 14 > 0 > 5.59e+00 g/l > {[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy)phosphinic acid > 0 > BMDB0006502 > P1,P4-Bis(5'-adenosyl) tetraphosphate > A(5')p4(5')A; adenosine(5')tetraphospho(5')adenosine; bis(5'-adenylyl) diphosphate; P(1),P(4)-bis(5'-adenosyl) tetraphosphate $$$$