@MOLECULE n-(4-hydroxyphenyl)-2-isopropyladenosine 52 55 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C1* -3.2757 -0.5393 -0.0914 C.3 1 UNL1 0.2466 2 C2* -4.1598 -0.6558 1.1827 C.3 1 UNL1 0.0309 3 C3* -5.3459 0.3142 0.9280 C.3 1 UNL1 0.0397 4 C4* -5.1890 0.7684 -0.5324 C.3 1 UNL1 0.0283 5 C -1.8343 1.5248 0.5388 C.ar 1 UNL1 0.1280 6 C 4.6540 2.2409 -0.0292 C.ar 1 UNL1 -0.1471 7 C 4.5121 -0.0993 0.6441 C.ar 1 UNL1 -0.0927 8 C 6.0345 2.1431 -0.1064 C.ar 1 UNL1 -0.2167 9 C 5.8965 -0.2083 0.5602 C.ar 1 UNL1 -0.2803 10 C5* -5.0732 2.2882 -0.6999 C.3 1 UNL1 -0.0414 11 C 2.3438 -3.1301 -2.0442 C.3 1 UNL1 -0.4413 12 C 2.0301 -3.8985 0.3463 C.3 1 UNL1 -0.4410 13 H2* -5.1816 -2.2420 0.5843 H 1 UNL1 0.3321 14 H3* -6.6513 -0.8777 1.8217 H 1 UNL1 0.3336 15 H5* -3.9815 2.0906 -2.3205 H 1 UNL1 0.3284 16 H 8.3705 0.0108 0.2985 H 1 UNL1 0.3263 17 H 2.1463 2.2435 0.6554 H 1 UNL1 0.3392 18 C 1.5414 0.3568 0.1747 C.ar 1 UNL1 0.4643 19 C 0.9247 -1.8319 -0.4604 C.ar 1 UNL1 0.4219 20 C 3.8910 1.1197 0.3473 C.ar 1 UNL1 0.1248 21 C 6.6362 0.9138 0.1875 C.ar 1 UNL1 0.2652 22 O2* -4.6075 -1.9671 1.3421 O.3 1 UNL1 -0.5075 23 O3* -6.5735 -0.3720 0.9790 O.3 1 UNL1 -0.5347 24 O5* -4.7826 2.5954 -2.0437 O.3 1 UNL1 -0.5165 25 O 7.9922 0.8972 0.0881 O.3 1 UNL1 -0.4755 26 C 1.3758 -3.2240 -0.8632 C.3 1 UNL1 -0.0541 27 O4* -3.9956 0.1870 -1.0580 O.3 1 UNL1 -0.4154 28 N -0.4132 -1.6264 -0.3950 N.ar 1 UNL1 -0.5318 29 N -0.5449 1.8373 0.6091 N.ar 1 UNL1 -0.3286 30 N 1.8861 -0.9074 -0.1891 N.ar 1 UNL1 -0.5784 31 N 2.4872 1.3011 0.4551 N.pl3 1 UNL1 -0.4424 32 C -0.7646 -0.3727 -0.0266 C.ar 1 UNL1 0.3078 33 C 0.1591 0.6826 0.2712 C.ar 1 UNL1 -0.2149 34 N -2.0320 0.1659 0.1708 N.ar 1 UNL1 -0.3837 35 H1* -3.0472 -1.5357 -0.5661 H 1 UNL1 0.2012 36 H2* -3.6048 -0.4593 2.1237 H 1 UNL1 0.1732 37 H -2.6589 2.1909 0.7328 H 1 UNL1 0.1911 38 H3* -5.3807 1.1475 1.6568 H 1 UNL1 0.1380 39 H4* -5.9978 0.3558 -1.1847 H 1 UNL1 0.1825 40 H 0.4713 -3.8149 -1.1703 H 1 UNL1 0.1662 41 H5*1 -6.0416 2.7919 -0.5146 H 1 UNL1 0.1539 42 H5*2 -4.2962 2.7356 -0.0556 H 1 UNL1 0.1167 43 H 4.1637 3.1844 -0.2668 H 1 UNL1 0.1620 44 H 3.9159 -0.9689 0.9351 H 1 UNL1 0.1904 45 H 3.2324 -2.5358 -1.7847 H 1 UNL1 0.1680 46 H 2.6843 -4.1216 -2.3573 H 1 UNL1 0.1429 47 H 1.8748 -2.6455 -2.9087 H 1 UNL1 0.1509 48 H 2.9327 -3.3591 0.6628 H 1 UNL1 0.1592 49 H 1.3467 -3.9325 1.2033 H 1 UNL1 0.1502 50 H 2.3219 -4.9274 0.1119 H 1 UNL1 0.1451 51 H 6.6517 2.9916 -0.3922 H 1 UNL1 0.1749 52 H 6.3843 -1.1516 0.7816 H 1 UNL1 0.1606 @BOND 1 47 11 1 2 46 11 1 3 15 24 1 4 11 45 1 5 11 26 1 6 24 10 1 7 39 4 1 8 40 26 1 9 27 4 1 10 27 1 1 11 26 19 1 12 26 12 1 13 10 4 1 14 10 41 1 15 10 42 1 16 35 1 1 17 4 3 1 18 19 28 ar 19 19 30 ar 20 28 32 ar 21 51 8 1 22 43 6 1 23 30 18 ar 24 8 6 ar 25 8 21 ar 26 1 34 1 27 1 2 1 28 6 20 ar 29 32 34 ar 30 32 33 ar 31 25 21 1 32 25 16 1 33 50 12 1 34 34 5 ar 35 18 33 ar 36 18 31 1 37 21 9 ar 38 33 29 ar 39 12 48 1 40 12 49 1 41 20 31 1 42 20 7 ar 43 31 17 1 44 5 29 ar 45 5 37 1 46 9 7 ar 47 9 52 1 48 13 22 1 49 7 44 1 50 3 23 1 51 3 2 1 52 3 38 1 53 23 14 1 54 2 22 1 55 2 36 1