@MOLECULE adenosine 5'-tetraphosphate 52 54 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 3.0700 0.3848 1.5271 C.3 1 UNL1 0.2395 2 C 3.0419 1.8280 0.9325 C.3 1 UNL1 0.0315 3 C 0.8311 0.9012 1.1116 C.3 1 UNL1 0.0376 4 C 1.5717 2.2559 1.1334 C.3 1 UNL1 0.0852 5 C 3.3829 -1.8575 0.2746 C.ar 1 UNL1 0.1465 6 C 6.9308 0.6942 -0.6032 C.ar 1 UNL1 0.3094 7 C 0.4309 0.4139 -0.2949 C.3 1 UNL1 -0.0457 8 H 4.8306 2.4306 1.4218 H 1 UNL1 0.3672 9 H 6.4682 -3.4058 -2.1250 H 1 UNL1 0.3300 10 H 7.9001 -2.5274 -2.5414 H 1 UNL1 0.3258 11 H 2.1557 3.1632 2.7935 H 1 UNL1 0.3483 12 C 6.5620 -1.5046 -1.3616 C.ar 1 UNL1 0.4689 13 O -5.3888 1.8260 -1.1889 O.2 1 UNL1 -0.1424 14 O -4.5486 -2.7064 -1.6502 O.2 1 UNL1 -0.1496 15 O -0.8864 2.3708 -2.5543 O.2 1 UNL1 -0.2101 16 O -1.5912 -2.9428 2.1457 O.2 1 UNL1 -0.1965 17 O -2.2575 -1.6812 -2.0306 O.3 1 UNL1 -0.2817 18 O -4.1660 1.2652 0.9707 O.3 1 UNL1 -0.3737 19 O 3.8907 2.6539 1.6740 O.3 1 UNL1 -0.5480 20 O -1.1329 3.2275 -0.2171 O.3 1 UNL1 -0.3763 21 O -3.9782 -2.1659 2.5719 O.3 1 UNL1 -0.2757 22 O -2.3345 -0.4407 1.9679 O.3 1 UNL1 -0.4643 23 O 1.3184 2.8255 2.3947 O.3 1 UNL1 -0.5521 24 O -4.2636 -0.3605 -1.0323 O.3 1 UNL1 -0.2084 25 O -2.9865 1.8248 -1.2612 O.3 1 UNL1 -0.1675 26 O -3.0178 -2.1222 0.2634 O.3 1 UNL1 -0.3307 27 O -0.9420 0.7150 -0.5158 O.3 1 UNL1 -0.3823 28 H -1.5959 -1.0221 -1.5837 H 1 UNL1 0.3356 29 H -3.4315 0.6439 1.3543 H 1 UNL1 0.3539 30 H -1.6484 3.0918 0.6525 H 1 UNL1 0.3219 31 H -4.6724 -1.5041 2.1710 H 1 UNL1 0.3213 32 H -1.4968 -0.1789 1.4422 H 1 UNL1 0.3432 33 O 1.7454 -0.0726 1.6342 O.3 1 UNL1 -0.4120 34 N 7.0142 -2.5662 -2.0728 N.pl3 1 UNL1 -0.5420 35 N 4.2930 -2.4328 -0.5070 N.ar 1 UNL1 -0.3412 36 N 5.7788 0.8094 0.0941 N.ar 1 UNL1 -0.5538 37 N 7.3473 -0.3838 -1.3074 N.ar 1 UNL1 -0.5683 38 P -4.2675 1.1413 -0.5897 P.3 1 UNL1 0.4282 39 P -3.5660 -1.7677 -1.1646 P.3 1 UNL1 0.4361 40 P -1.4457 2.0673 -1.2554 P.3 1 UNL1 0.3855 41 P -2.6283 -2.0130 1.7640 P.3 1 UNL1 0.4301 42 C 4.9969 -0.3034 0.0451 C.ar 1 UNL1 0.2738 43 C 5.3187 -1.5026 -0.6722 C.ar 1 UNL1 -0.1954 44 N 3.7668 -0.5409 0.6371 N.ar 1 UNL1 -0.3903 45 H 3.5036 0.3386 2.5571 H 1 UNL1 0.1748 46 H 3.3341 1.8632 -0.1400 H 1 UNL1 0.1574 47 H 2.4521 -2.2924 0.6203 H 1 UNL1 0.2168 48 H -0.0089 0.8841 1.8439 H 1 UNL1 0.1756 49 H 1.2273 3.0026 0.3852 H 1 UNL1 0.1769 50 H 1.1288 0.7633 -1.0776 H 1 UNL1 0.1330 51 H 0.4292 -0.7017 -0.3231 H 1 UNL1 0.1510 52 H 7.6077 1.5674 -0.6014 H 1 UNL1 0.2028 @BOND 1 15 40 2 2 10 34 1 3 9 34 1 4 34 12 1 5 17 28 1 6 17 39 1 7 14 39 2 8 12 37 ar 9 12 43 ar 10 37 6 ar 11 25 40 1 12 25 38 1 13 40 27 1 14 40 20 1 15 13 38 2 16 39 24 1 17 39 26 1 18 50 7 1 19 24 38 1 20 43 35 ar 21 43 42 ar 22 6 52 1 23 6 36 ar 24 38 18 1 25 27 7 1 26 35 5 ar 27 51 7 1 28 7 3 1 29 20 30 1 30 46 2 1 31 42 36 ar 32 42 44 ar 33 26 41 1 34 5 47 1 35 5 44 ar 36 49 4 1 37 44 1 1 38 2 4 1 39 2 1 1 40 2 19 1 41 18 29 1 42 3 4 1 43 3 33 1 44 3 48 1 45 4 23 1 46 8 19 1 47 32 22 1 48 1 33 1 49 1 45 1 50 41 22 1 51 41 16 2 52 41 21 1 53 31 21 1 54 23 11 1