@MOLECULE (2s,3s,4r,5r)-5-[6-amino-2-(1-hexyn-1-yl)-9h-purin-9-yl]-3,4-dihydroxytetrahydro-2-furancarboxamide 46 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -2.0067 -1.0315 0.4478 C.3 1 UNL1 0.2362 2 C -3.2386 -1.3684 1.3348 C.3 1 UNL1 0.0399 3 C -3.8349 -1.0169 -1.0223 C.3 1 UNL1 -0.0124 4 C -4.4419 -1.3766 0.3443 C.3 1 UNL1 0.0591 5 C -2.1634 1.5057 0.9749 C.ar 1 UNL1 0.1162 6 C 5.4392 -1.5636 -0.8657 C.3 1 UNL1 -0.2575 7 C 6.6444 -0.9054 -0.1653 C.3 1 UNL1 -0.2549 8 C 7.9459 -1.6291 -0.5264 C.3 1 UNL1 -0.2542 9 C 9.1305 -1.0049 0.2110 C.3 1 UNL1 -0.4397 10 H -3.1533 -3.3413 1.2797 H 1 UNL1 0.3378 11 H -5.5060 -2.9304 0.9552 H 1 UNL1 0.3294 12 H 2.2990 4.4096 0.3873 H 1 UNL1 0.3247 13 H 0.6271 4.6305 0.7708 H 1 UNL1 0.3269 14 H -3.5802 2.1606 -2.2191 H 1 UNL1 0.3173 15 H -2.3644 1.0737 -1.6945 H 1 UNL1 0.3207 16 C 1.1779 2.6852 0.4233 C.ar 1 UNL1 0.4701 17 C 2.0843 0.5469 0.0016 C.ar 1 UNL1 0.4826 18 O -5.4795 0.6299 -1.5791 O.2 1 UNL1 -0.5278 19 O -3.0520 -2.6085 1.9412 O.3 1 UNL1 -0.5063 20 O -4.9168 -2.6958 0.2038 O.3 1 UNL1 -0.5289 21 C -4.2979 0.3568 -1.5063 C.2 1 UNL1 0.5334 22 O -2.4239 -1.0625 -0.9041 O.3 1 UNL1 -0.3910 23 N 1.3840 4.0238 0.5219 N.pl3 1 UNL1 -0.5504 24 N -1.3591 2.5602 0.9345 N.ar 1 UNL1 -0.3217 25 N 0.9141 -0.1331 0.1585 N.ar 1 UNL1 -0.4993 26 N 2.2490 1.8970 0.1163 N.ar 1 UNL1 -0.5621 27 C 3.2402 -0.2053 -0.3074 C.1 1 UNL1 -0.1492 28 C 4.2415 -0.8387 -0.5688 C.1 1 UNL1 0.0490 29 C -0.1425 0.6529 0.4586 C.ar 1 UNL1 0.3110 30 C -0.0912 2.0793 0.6135 C.ar 1 UNL1 -0.2211 31 N -3.3302 1.2491 -1.8889 N.am 1 UNL1 -0.6510 32 N -1.4653 0.2909 0.7099 N.ar 1 UNL1 -0.3908 33 H -1.1805 -1.7952 0.5071 H 1 UNL1 0.2066 34 H -3.3688 -0.6794 2.1947 H 1 UNL1 0.1671 35 H -4.0735 -1.7886 -1.7998 H 1 UNL1 0.2029 36 H -5.2716 -0.7069 0.6479 H 1 UNL1 0.1563 37 H -3.2183 1.5241 1.1989 H 1 UNL1 0.1955 38 H 5.6129 -1.6003 -1.9682 H 1 UNL1 0.1695 39 H 5.3488 -2.6297 -0.5479 H 1 UNL1 0.1687 40 H 6.7094 0.1628 -0.4505 H 1 UNL1 0.1495 41 H 6.4923 -0.9134 0.9313 H 1 UNL1 0.1478 42 H 7.8700 -2.7039 -0.2740 H 1 UNL1 0.1347 43 H 8.1174 -1.5860 -1.6190 H 1 UNL1 0.1347 44 H 10.0674 -1.5158 -0.0372 H 1 UNL1 0.1410 45 H 9.2548 0.0522 -0.0501 H 1 UNL1 0.1446 46 H 9.0039 -1.0630 1.2982 H 1 UNL1 0.1448 @BOND 1 14 31 1 2 38 6 1 3 31 15 1 4 31 21 am 5 35 3 1 6 43 8 1 7 18 21 2 8 21 3 1 9 3 22 1 10 3 4 1 11 22 1 1 12 6 28 1 13 6 39 1 14 6 7 1 15 28 27 3 16 8 42 1 17 8 7 1 18 8 9 1 19 40 7 1 20 27 17 1 21 7 41 1 22 45 9 1 23 44 9 1 24 17 26 ar 25 17 25 ar 26 26 16 ar 27 25 29 ar 28 20 4 1 29 20 11 1 30 9 46 1 31 4 36 1 32 4 2 1 33 12 23 1 34 16 23 1 35 16 30 ar 36 1 33 1 37 1 32 1 38 1 2 1 39 29 30 ar 40 29 32 ar 41 23 13 1 42 30 24 ar 43 32 5 ar 44 24 5 ar 45 5 37 1 46 10 19 1 47 2 19 1 48 2 34 1