@MOLECULE 2-{[2-(4-amino-3-iodophenyl)ethyl]amino}adenosine 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1* -5.4020 -1.0296 -0.3229 C.3 1 UNL111 0.2459 2 C2* -6.4332 -1.8803 0.4701 C.3 1 UNL111 0.0330 3 C3* -7.8123 -1.3331 0.0110 C.3 1 UNL111 0.0474 4 C4* -7.5003 -0.4011 -1.1756 C.3 1 UNL111 0.0247 5 C -5.4450 0.9093 1.4075 C.ar 1 UNL111 0.1102 6 C 4.2671 -0.2984 -0.7412 C.ar 1 UNL111 -0.0886 7 C 3.9244 1.6339 -2.1443 C.ar 1 UNL111 -0.0690 8 C 5.2257 2.0429 -1.9142 C.ar 1 UNL111 -0.2883 9 C5* -7.9085 1.0627 -0.9415 C.3 1 UNL111 -0.0449 10 C 1.1168 0.5771 -0.7079 C.3 1 UNL111 -0.0402 11 C 2.0288 0.0199 -1.8167 C.3 1 UNL111 -0.2948 12 H2* -6.5019 -3.3910 -0.8059 H 1 UNL111 0.3326 13 H3* -8.6735 -3.1156 0.1102 H 1 UNL111 0.3337 14 H5* -9.8085 0.7618 -0.4675 H 1 UNL111 0.3182 15 H -0.3897 -0.7739 -1.4346 H 1 UNL111 0.3288 16 H -0.9013 3.5977 2.2479 H 1 UNL111 0.3207 17 H -2.5586 3.6085 2.7408 H 1 UNL111 0.3279 18 H 8.0034 1.3156 -0.2628 H 1 UNL111 0.3041 19 H 7.6558 2.5998 -1.2969 H 1 UNL111 0.3013 20 C -2.0795 2.1439 1.3882 C.ar 1 UNL111 0.5048 21 C -1.2809 0.5545 -0.1538 C.ar 1 UNL111 0.5740 22 C 3.4354 0.4588 -1.5636 C.ar 1 UNL111 -0.0842 23 C 5.5777 0.1034 -0.5043 C.ar 1 UNL111 -0.2086 24 C 6.0865 1.2773 -1.0915 C.ar 1 UNL111 0.2641 25 O2* -6.2909 -3.2312 0.1474 O.3 1 UNL111 -0.5150 26 O3* -8.6090 -2.3651 -0.5242 O.3 1 UNL111 -0.5491 27 O5* -9.0034 1.1411 -0.0580 O.3 1 UNL111 -0.5413 28 O4* -6.0934 -0.4259 -1.3943 O.3 1 UNL111 -0.3994 29 N -1.8212 3.2093 2.1932 N.pl3 1 UNL111 -0.5619 30 N 7.3983 1.6980 -0.9542 N.pl3 1 UNL111 -0.6238 31 N -4.6003 1.8129 1.8800 N.ar 1 UNL111 -0.3108 32 N -2.4808 -0.1107 -0.3162 N.ar 1 UNL111 -0.6065 33 N -1.0427 1.6355 0.6654 N.ar 1 UNL111 -0.6429 34 N -0.2527 0.0879 -0.9221 N.pl3 1 UNL111 -0.4857 35 C -3.4840 0.4238 0.4045 C.ar 1 UNL111 0.3653 36 C -3.3646 1.5525 1.2864 C.ar 1 UNL111 -0.2704 37 I 6.7665 -1.1135 0.7477 I 1 UNL111 -0.0200 38 N -4.8059 -0.0004 0.5074 N.ar 1 UNL111 -0.4013 39 H1* -4.5914 -1.6351 -0.8158 H 1 UNL111 0.1993 40 H2* -6.2758 -1.8613 1.5681 H 1 UNL111 0.1716 41 H3* -8.3767 -0.8432 0.8321 H 1 UNL111 0.1591 42 H -6.4912 0.8216 1.6555 H 1 UNL111 0.1972 43 H4* -7.9248 -0.8065 -2.1238 H 1 UNL111 0.1666 44 H5*1 -7.1136 1.6381 -0.4249 H 1 UNL111 0.1673 45 H5*2 -8.1487 1.5759 -1.8883 H 1 UNL111 0.1304 46 H 1.4840 0.2767 0.3006 H 1 UNL111 0.1475 47 H 1.1142 1.6944 -0.7194 H 1 UNL111 0.1701 48 H 1.9647 -1.0870 -1.8561 H 1 UNL111 0.1520 49 H 1.6749 0.3681 -2.8100 H 1 UNL111 0.1615 50 H 3.8685 -1.2099 -0.2882 H 1 UNL111 0.1656 51 H 3.2730 2.2338 -2.7824 H 1 UNL111 0.1589 52 H 5.5979 2.9545 -2.3743 H 1 UNL111 0.1630 @BOND 1 49 11 1 2 51 7 1 3 52 8 1 4 7 8 ar 5 7 22 ar 6 43 4 1 7 8 24 ar 8 45 9 1 9 48 11 1 10 11 22 1 11 11 10 1 12 22 6 ar 13 15 34 1 14 28 4 1 15 28 1 1 16 19 30 1 17 4 9 1 18 4 3 1 19 24 30 1 20 24 23 ar 21 30 18 1 22 9 44 1 23 9 27 1 24 34 10 1 25 34 21 1 26 39 1 1 27 12 25 1 28 6 23 ar 29 6 50 1 30 47 10 1 31 10 46 1 32 26 3 1 33 26 13 1 34 23 37 1 35 14 27 1 36 1 2 1 37 1 38 1 38 32 21 ar 39 32 35 ar 40 21 33 ar 41 3 2 1 42 3 41 1 43 25 2 1 44 35 38 ar 45 35 36 ar 46 2 40 1 47 38 5 ar 48 33 20 ar 49 36 20 ar 50 36 31 ar 51 20 29 1 52 5 42 1 53 5 31 ar 54 29 16 1 55 29 17 1