@MOLECULE deoxyadenosine triphosphate 46 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.8166 1.3235 0.1327 C.3 1 UNL1 0.0043 2 C 3.1165 1.5683 0.5392 C.3 1 UNL1 0.3096 3 C 1.3191 2.3329 -0.9249 C.3 1 UNL1 0.1249 4 C 7.0868 0.0323 1.7686 C.ar 1 UNL1 0.3009 5 C 3.6050 -0.4974 -0.9465 C.ar 1 UNL1 0.1253 6 C 0.3115 -0.0097 -0.4444 C.3 1 UNL1 -0.0341 7 H -0.2848 3.4861 -0.9321 H 1 UNL1 0.3347 8 H 8.2125 -3.1223 -0.2115 H 1 UNL1 0.3241 9 H 6.7802 -3.2178 -1.1768 H 1 UNL1 0.3280 10 C 6.8103 -1.6634 0.1618 C.ar 1 UNL1 0.4664 11 O -4.7853 -2.4015 -1.5266 O.2 1 UNL1 -0.1275 12 O -1.7046 0.9226 -2.8025 O.2 1 UNL1 -0.2213 13 O -5.6744 -0.6523 2.7811 O.2 1 UNL1 -0.1944 14 C 2.7972 2.5697 -0.5818 C.3 1 UNL1 -0.3731 15 O 0.6764 3.5776 -0.7555 O.3 1 UNL1 -0.5573 16 O -2.6317 1.8638 -0.6755 O.3 1 UNL1 -0.3740 17 O -5.8034 1.0864 0.9075 O.3 1 UNL1 -0.2657 18 O -3.6295 0.7762 1.9871 O.3 1 UNL1 -0.4523 19 O -2.7689 -2.6507 0.0054 O.3 1 UNL1 -0.3072 20 O -3.2381 -0.5238 -1.4527 O.3 1 UNL1 -0.1507 21 O -1.1047 -0.0787 -0.3894 O.3 1 UNL1 -0.3743 22 O -4.6057 -1.0975 0.6069 O.3 1 UNL1 -0.2817 23 H -2.7133 1.6612 0.3299 H 1 UNL1 0.3386 24 H -5.2153 1.4333 0.1283 H 1 UNL1 0.3246 25 H -3.0431 0.2423 2.6187 H 1 UNL1 0.3295 26 H -2.0151 -2.0660 0.3918 H 1 UNL1 0.3255 27 O 1.9060 1.0160 0.9990 O.3 1 UNL1 -0.4156 28 N 7.3127 -2.7604 -0.4612 N.pl3 1 UNL1 -0.5520 29 N 5.9133 0.6558 1.5370 N.ar 1 UNL1 -0.5101 30 N 7.5615 -1.0719 1.1398 N.ar 1 UNL1 -0.5709 31 N 4.5494 -1.4249 -1.0811 N.ar 1 UNL1 -0.3376 32 P -3.8829 -1.7287 -0.6236 P.3 1 UNL1 0.4190 33 P -2.1203 0.5809 -1.4583 P.3 1 UNL1 0.3792 34 P -4.9856 -0.0218 1.6802 P.3 1 UNL1 0.4219 35 C 5.1625 0.0718 0.5690 C.ar 1 UNL1 0.2941 36 C 5.5467 -1.1035 -0.1627 C.ar 1 UNL1 -0.2068 37 N 3.9349 0.4576 0.0491 N.ar 1 UNL1 -0.3828 38 H 0.0678 1.7884 0.8162 H 1 UNL1 0.1701 39 H 3.6065 2.0073 1.4490 H 1 UNL1 0.1855 40 H 1.1644 2.0026 -1.9732 H 1 UNL1 0.1391 41 H 0.7308 -0.2311 -1.4440 H 1 UNL1 0.1250 42 H 0.5832 -0.8508 0.2396 H 1 UNL1 0.1532 43 H 2.9406 3.6155 -0.2332 H 1 UNL1 0.1950 44 H 3.4588 2.4608 -1.4565 H 1 UNL1 0.1734 45 H 7.7364 0.4631 2.5519 H 1 UNL1 0.2025 46 H 2.6931 -0.4368 -1.5180 H 1 UNL1 0.1947 @BOND 1 12 33 2 2 40 3 1 3 11 32 2 4 46 5 1 5 33 20 1 6 33 16 1 7 33 21 1 8 44 14 1 9 20 32 1 10 41 6 1 11 9 28 1 12 31 5 ar 13 31 36 ar 14 5 37 ar 15 7 15 1 16 3 15 1 17 3 14 1 18 3 1 1 19 16 23 1 20 32 19 1 21 32 22 1 22 14 43 1 23 14 2 1 24 28 8 1 25 28 10 1 26 6 21 1 27 6 1 1 28 6 42 1 29 36 10 ar 30 36 35 ar 31 19 26 1 32 37 2 1 33 37 35 ar 34 24 17 1 35 1 38 1 36 1 27 1 37 10 30 ar 38 2 27 1 39 2 39 1 40 35 29 ar 41 22 34 1 42 17 34 1 43 30 4 ar 44 29 4 ar 45 34 18 1 46 34 13 2 47 4 45 1 48 18 25 1