@MOLECULE 2-chloroadenosine 5'-(tetrahydrogen triphosphate) 47 49 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.4306 -0.6481 -0.9179 C.3 1 UNL1 0.2446 2 C 2.6450 -1.7680 0.1470 C.3 1 UNL1 0.0355 3 C 0.2883 -1.3066 -0.2293 C.3 1 UNL1 0.0380 4 C 1.2472 -2.4263 0.2328 C.3 1 UNL1 0.0885 5 C 2.6674 1.8987 -0.4636 C.ar 1 UNL1 0.1552 6 C -0.4316 -0.5653 0.9074 C.3 1 UNL1 -0.0289 7 H 4.4628 -2.2740 -0.4031 H 1 UNL1 0.3767 8 H 1.9648 -3.7873 -1.0105 H 1 UNL1 0.3489 9 H 7.5837 3.7682 0.6173 H 1 UNL1 0.3285 10 H 5.9701 4.3606 0.4013 H 1 UNL1 0.3321 11 C 6.1775 2.3345 0.1774 C.ar 1 UNL1 0.4780 12 C 6.6842 0.0618 -0.0521 C.ar 1 UNL1 0.3926 13 O -2.8193 -2.1413 2.3373 O.2 1 UNL1 -0.2018 14 O -5.4129 1.7612 2.2541 O.2 1 UNL1 -0.1275 15 O -6.6063 1.4425 -2.3334 O.2 1 UNL1 -0.2220 16 O 3.5634 -2.7069 -0.3303 O.3 1 UNL1 -0.5567 17 O 1.0863 -3.4916 -0.6693 O.3 1 UNL1 -0.5412 18 O -3.5747 -2.0472 -0.0856 O.3 1 UNL1 -0.3383 19 O -3.4284 2.2802 0.7486 O.3 1 UNL1 -0.3275 20 O -6.4685 -0.8680 -1.3021 O.3 1 UNL1 -0.3132 21 O -4.3313 0.1579 -2.0777 O.3 1 UNL1 -0.4662 22 O -4.0214 -0.1305 1.5319 O.3 1 UNL1 -0.1817 23 O -1.8020 -0.4370 0.5381 O.3 1 UNL1 -0.3568 24 O -5.5351 1.1276 -0.1024 O.3 1 UNL1 -0.1857 25 H -3.3950 -1.4847 -0.9330 H 1 UNL1 0.3348 26 H -2.7879 1.8072 0.0966 H 1 UNL1 0.3289 27 H -5.8492 -1.4430 -0.7086 H 1 UNL1 0.3315 28 H -4.2496 0.3822 -3.0603 H 1 UNL1 0.3248 29 CL 7.8941 -1.1339 -0.0261 Cl 1 UNL1 0.0456 30 O 1.0641 -0.3215 -0.9370 O.3 1 UNL1 -0.4327 31 N 6.6155 3.5916 0.4190 N.pl3 1 UNL1 -0.5286 32 N 3.6436 2.7585 -0.1783 N.ar 1 UNL1 -0.3346 33 N 5.4359 -0.3770 -0.3128 N.ar 1 UNL1 -0.5434 34 N 7.1032 1.3220 0.1902 N.ar 1 UNL1 -0.5561 35 P -3.0086 -1.2868 1.1853 P.3 1 UNL1 0.3818 36 P -4.5966 1.3008 1.1545 P.3 1 UNL1 0.4066 37 P -5.7956 0.5439 -1.5395 P.3 1 UNL1 0.3981 38 C 4.5187 0.6302 -0.3312 C.ar 1 UNL1 0.2751 39 C 4.8166 2.0126 -0.0862 C.ar 1 UNL1 -0.1968 40 N 3.1557 0.5709 -0.5632 N.ar 1 UNL1 -0.3707 41 H 2.7173 -0.9693 -1.9535 H 1 UNL1 0.1727 42 H 2.9900 -1.3736 1.1253 H 1 UNL1 0.1505 43 H -0.4216 -1.6862 -1.0051 H 1 UNL1 0.1870 44 H 1.0118 -2.8388 1.2352 H 1 UNL1 0.1570 45 H 1.6213 2.1322 -0.6120 H 1 UNL1 0.2109 46 H -0.2356 -1.0157 1.8985 H 1 UNL1 0.1380 47 H -0.1084 0.5027 0.9458 H 1 UNL1 0.1484 @BOND 1 28 21 1 2 15 37 2 3 21 37 1 4 41 1 1 5 37 20 1 6 37 24 1 7 20 27 1 8 8 17 1 9 43 3 1 10 30 1 1 11 30 3 1 12 25 18 1 13 1 40 1 14 1 2 1 15 17 4 1 16 45 5 1 17 40 5 ar 18 40 38 ar 19 5 32 ar 20 7 16 1 21 38 33 ar 22 38 39 ar 23 16 2 1 24 33 12 ar 25 3 4 1 26 3 6 1 27 32 39 ar 28 24 36 1 29 39 11 ar 30 18 35 1 31 12 29 1 32 12 34 ar 33 26 19 1 34 2 4 1 35 2 42 1 36 11 34 ar 37 11 31 1 38 4 44 1 39 10 31 1 40 31 9 1 41 23 6 1 42 23 35 1 43 19 36 1 44 6 47 1 45 6 46 1 46 36 22 1 47 36 14 2 48 35 22 1 49 35 13 2