Mrv1652310011600462D 77 82 0 0 1 0 999 V2000 -5.7991 -13.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5039 -17.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7974 -15.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7129 -14.0631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0992 -1.0091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0749 -17.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3260 -14.6151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8838 -1.2640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9904 -15.3688 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3687 -0.5966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0749 -17.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7894 -16.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1699 -15.2826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8838 0.0709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3605 -18.3526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7894 -18.3526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5039 -17.1151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 -16.5631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6179 -15.8957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1329 -14.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -2.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4029 -16.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3974 -11.8510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0384 -12.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -3.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 -2.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1518 -11.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1216 -9.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2179 -11.9372 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -2.7994 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.6367 -10.6318 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -4.1048 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.0555 -9.3264 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.3119 -5.4102 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 -8.0210 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8931 -6.7156 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.4831 -13.7674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 -1.8239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8452 -15.2563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 -1.3931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5411 -16.0607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 0.1385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3730 -15.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 0.6542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 1 0 0 0 8 2 1 6 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 9 2 0 0 0 0 16 10 2 0 0 0 0 17 9 1 0 0 0 0 18 10 1 0 0 0 0 19 13 1 0 0 0 0 20 14 1 0 0 0 0 21 15 1 0 0 0 0 22 16 1 0 0 0 0 23 3 2 0 0 0 0 23 15 1 0 0 0 0 24 4 2 0 0 0 0 24 16 1 0 0 0 0 25 3 1 0 0 0 0 25 17 2 0 0 0 0 26 4 1 0 0 0 0 26 18 2 0 0 0 0 27 5 2 0 0 0 0 27 9 1 0 0 0 0 28 6 2 0 0 0 0 28 10 1 0 0 0 0 29 5 1 0 0 0 0 29 17 1 0 0 0 0 19 29 1 1 0 0 0 30 6 1 0 0 0 0 30 18 1 0 0 0 0 20 30 1 1 0 0 0 11 31 1 6 0 0 0 12 32 1 6 0 0 0 13 33 1 6 0 0 0 14 34 1 6 0 0 0 51 1 1 0 0 0 0 52 2 1 0 0 0 0 53 7 1 0 0 0 0 53 19 1 0 0 0 0 54 8 1 0 0 0 0 54 20 1 0 0 0 0 62 35 1 0 0 0 0 62 36 2 0 0 0 0 62 51 1 0 0 0 0 62 55 1 0 0 0 0 63 37 1 0 0 0 0 63 38 2 0 0 0 0 63 52 1 0 0 0 0 63 56 1 0 0 0 0 64 39 1 0 0 0 0 64 40 2 0 0 0 0 64 55 1 0 0 0 0 64 57 1 0 0 0 0 65 41 1 0 0 0 0 65 42 2 0 0 0 0 65 56 1 0 0 0 0 65 58 1 0 0 0 0 66 43 1 0 0 0 0 66 44 2 0 0 0 0 66 57 1 0 0 0 0 66 59 1 0 0 0 0 67 45 1 0 0 0 0 67 46 2 0 0 0 0 67 58 1 0 0 0 0 67 60 1 0 0 0 0 68 47 1 0 0 0 0 68 48 2 0 0 0 0 68 59 1 0 0 0 0 68 61 1 0 0 0 0 69 49 1 0 0 0 0 69 50 2 0 0 0 0 69 60 1 0 0 0 0 69 61 1 0 0 0 0 7 70 1 6 0 0 0 8 71 1 1 0 0 0 11 72 1 1 0 0 0 12 73 1 1 0 0 0 13 74 1 1 0 0 0 14 75 1 1 0 0 0 19 76 1 6 0 0 0 20 77 1 6 0 0 0 M END > BMDB0001444 > bmdb > [H][C@]1(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O > InChI=1S/C20H32N10O31P8/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(53-19)1-51-62(35,36)55-64(39,40)57-66(43,44)59-68(47,48)61-69(49,50)60-67(45,46)58-65(41,42)56-63(37,38)52-2-8-12(32)14(34)20(54-8)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)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,21,23,25)(H2,22,24,26)/t7-,8+,11-,12-,13-,14-,19-,20-/m1/s1 > KNWWPGOAVAWQPI-LSZNOLIESA-N > C20H32N10O31P8 > 1156.305 > 1155.913590274 > 30 > 101 > 85.24666312205547 > 0 > 14 > 0 > 0 > {[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}[({[({[({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid > 1.08 > -6.361545336333332 > -2.13 > 1 > 6 > -8 > 0.6263622418216519 > 0.10167319403770847 > 620.0900000000003 > 209.59540000000004 > 22 > 0 > 8.48e+00 g/l > Ap8A > 0 > BMDB0001444 > Adenosine octaphosphate > Adenosine 5'-(nonahydrogen octaphosphate) P->5'-ester with adenosine; Ap8A $$$$