@MOLECULE n-isopropyl-n-phenyladenosine 51 54 0 0 0 SMALL GASTEIGER @ATOM 1 O4* -3.3295 -0.5097 -1.1479 O.3 1 UNL1111 -0.4027 2 O2* -4.6606 -1.7621 1.5640 O.3 1 UNL1111 -0.5404 3 O3* -4.5902 1.6078 1.1538 O.3 1 UNL1111 -0.5566 4 O5* -3.0193 1.7677 -2.4820 O.3 1 UNL1111 -0.5282 5 N -1.5211 -0.6742 0.2922 N.ar 1 UNL1111 -0.3932 6 N 0.2714 0.7183 0.4658 N.ar 1 UNL1111 -0.3203 7 N 3.1766 -0.4220 0.0185 N.pl3 1 UNL1111 -0.4073 8 N -0.3174 -2.7676 -0.2505 N.ar 1 UNL1111 -0.5192 9 N 2.0814 -2.4757 -0.3456 N.ar 1 UNL1111 -0.5828 10 C2* -3.8407 -0.6850 1.1869 C.3 1 UNL1111 0.0358 11 C1* -2.8842 -1.1125 0.0432 C.3 1 UNL1111 0.2436 12 C3* -4.7909 0.3549 0.5435 C.3 1 UNL1111 0.0851 13 C4* -4.3261 0.4854 -0.9212 C.3 1 UNL1111 0.0348 14 C5* -3.7277 1.8587 -1.2663 C.3 1 UNL1111 -0.0252 15 C -0.3923 -1.4423 0.0219 C.ar 1 UNL1111 0.2972 16 C -1.0502 0.6485 0.5333 C.ar 1 UNL1111 0.1254 17 C 0.7319 -0.5602 0.1448 C.ar 1 UNL1111 -0.2026 18 C 2.0233 -1.1318 -0.0645 C.ar 1 UNL1111 0.4772 19 C 4.5382 -0.9831 -0.1874 C.3 1 UNL1111 0.1654 20 C 3.1253 1.0054 0.1905 C.ar 1 UNL1111 0.1656 21 C 0.9483 -3.2080 -0.4201 C.ar 1 UNL1111 0.2997 22 C 4.6966 -1.5145 -1.6158 C.3 1 UNL1111 -0.4803 23 C 4.8394 -2.0643 0.8555 C.3 1 UNL1111 -0.4772 24 C 3.2991 1.5397 1.4703 C.ar 1 UNL1111 -0.1569 25 C 2.9313 1.8269 -0.9243 C.ar 1 UNL1111 -0.1563 26 C 3.2799 2.9230 1.6286 C.ar 1 UNL1111 -0.1261 27 C 2.9157 3.2077 -0.7461 C.ar 1 UNL1111 -0.1195 28 C 3.0920 3.7539 0.5246 C.ar 1 UNL1111 -0.1505 29 H2* -3.3147 -0.2884 2.0796 H 1 UNL1111 0.1555 30 H1* -2.8940 -2.2170 -0.1746 H 1 UNL1111 0.1959 31 H3* -5.8547 0.0506 0.6360 H 1 UNL1111 0.1528 32 H4* -5.1208 0.2036 -1.6485 H 1 UNL1111 0.1606 33 H5*1 -3.0511 2.2457 -0.4838 H 1 UNL1111 0.1342 34 H5*2 -4.5156 2.6080 -1.4627 H 1 UNL1111 0.1496 35 H2* -4.1255 -2.4978 1.9349 H 1 UNL1111 0.3316 36 H -1.7246 1.4601 0.7679 H 1 UNL1111 0.2042 37 H3* -5.0599 1.6582 2.0117 H 1 UNL1111 0.3300 38 H 5.2549 -0.1261 -0.0363 H 1 UNL1111 0.1350 39 H5* -2.3367 1.0616 -2.3958 H 1 UNL1111 0.3281 40 H 1.0765 -4.2805 -0.6484 H 1 UNL1111 0.1964 41 H 4.0401 -2.3803 -1.7956 H 1 UNL1111 0.1853 42 H 4.4418 -0.7538 -2.3607 H 1 UNL1111 0.1509 43 H 5.7245 -1.8405 -1.7998 H 1 UNL1111 0.1485 44 H 4.2058 -2.9528 0.7065 H 1 UNL1111 0.1850 45 H 4.6583 -1.7052 1.8739 H 1 UNL1111 0.1510 46 H 5.8812 -2.3911 0.7883 H 1 UNL1111 0.1475 47 H 3.4245 0.8816 2.3272 H 1 UNL1111 0.1632 48 H 2.7745 1.3898 -1.9084 H 1 UNL1111 0.1657 49 H 3.4000 3.3541 2.6204 H 1 UNL1111 0.1478 50 H 2.7539 3.8605 -1.6022 H 1 UNL1111 0.1515 51 H 3.0711 4.8331 0.6575 H 1 UNL1111 0.1453 @BOND 1 1 11 1 2 1 13 1 3 2 10 1 4 2 35 1 5 3 12 1 6 3 37 1 7 4 14 1 8 4 39 1 9 5 11 1 10 5 15 ar 11 5 16 ar 12 6 16 ar 13 6 17 ar 14 7 18 1 15 7 19 1 16 7 20 1 17 8 15 ar 18 8 21 ar 19 9 18 ar 20 9 21 ar 21 10 11 1 22 10 12 1 23 10 29 1 24 11 30 1 25 12 13 1 26 12 31 1 27 13 14 1 28 13 32 1 29 14 33 1 30 14 34 1 31 15 17 ar 32 16 36 1 33 17 18 ar 34 19 22 1 35 19 23 1 36 19 38 1 37 20 24 ar 38 20 25 ar 39 21 40 1 40 22 41 1 41 22 42 1 42 22 43 1 43 23 44 1 44 23 45 1 45 23 46 1 46 24 26 ar 47 24 47 1 48 25 27 ar 49 25 48 1 50 26 28 ar 51 26 49 1 52 27 28 ar 53 27 50 1 54 28 51 1