@MOLECULE (2s)-2-[(3a's,4r,6r,12a's)-5',11'-diamino-2',3,9',9'-tetrahydroxy-2,3'-dioxo-2',3',3a',12a'-tetrahydro-1'h-spiro[1,3-oxazinane-6,8'-pyrimido[1,6,5-gh]pyrrolo[1,2-c]purin]-4-yl]-3-hydroxypropyl hydrogen sulfate 61 65 0 0 0 SMALL GASTEIGER @ATOM 1 S 6.2621 2.1061 0.1412 S.O2 1 UNL1111111111 2.5525 2 O -0.0474 -2.5349 -0.0428 O.3 1 UNL1111111111 -0.3881 3 O -1.0502 0.3529 -1.7439 O.3 1 UNL1111111111 -0.5727 4 O -1.4922 -1.8196 -2.0079 O.3 1 UNL1111111111 -0.5681 5 O -4.8063 3.7655 -0.7052 O.2 1 UNL1111111111 -0.4231 6 O 2.9803 -2.6901 1.7075 O.3 1 UNL1111111111 -0.3076 7 O -6.9959 2.2281 -0.8837 O.3 1 UNL1111111111 -0.3083 8 O 0.9426 -4.2542 0.9259 O.2 1 UNL1111111111 -0.4252 9 O 4.9331 1.2093 0.5259 O.3 1 UNL1111111111 -0.7279 10 O 5.3038 -1.1912 -1.9463 O.3 1 UNL1111111111 -0.5453 11 O 7.3629 0.9131 -0.0860 O.3 1 UNL1111111111 -0.7985 12 O 6.0159 2.7704 -1.1025 O.2 1 UNL1111111111 -0.8684 13 O 6.6612 2.7907 1.3354 O.2 1 UNL1111111111 -0.8763 14 N -2.0424 -0.2993 1.1912 N.pl3 1 UNL1111111111 -0.5191 15 N -4.9255 -0.1521 -0.6203 N.pl3 1 UNL1111111111 -0.5150 16 N -3.3659 -1.8213 -0.1023 N.2 1 UNL1111111111 -0.5834 17 N -3.2961 1.7722 1.4145 N.2 1 UNL1111111111 -0.5661 18 N 2.2911 -2.4342 0.5018 N.am 1 UNL1111111111 -0.3359 19 N -5.9883 1.9667 0.0678 N.am 1 UNL1111111111 -0.2927 20 N -2.1121 0.9099 3.2255 N.pl3 1 UNL1111111111 -0.6047 21 N -5.6719 -2.4280 -0.1630 N.pl3 1 UNL1111111111 -0.5860 22 C -2.5751 -0.5848 -0.1463 C.3 1 UNL1111111111 0.2670 23 C -0.1234 -1.1173 -0.0793 C.3 1 UNL1111111111 0.1743 24 C -1.3198 -0.8332 -1.0588 C.3 1 UNL1111111111 0.4818 25 C -3.5871 0.4994 -0.7255 C.3 1 UNL1111111111 -0.0455 26 C -0.6040 -0.6210 1.3029 C.3 1 UNL1111111111 -0.1202 27 C 1.1813 -0.5279 -0.5782 C.3 1 UNL1111111111 -0.3576 28 C -3.4820 1.8621 -0.0167 C.3 1 UNL1111111111 -0.0530 29 C 2.3499 -0.9634 0.3166 C.3 1 UNL1111111111 0.0471 30 C -2.5203 0.8377 1.8865 C.cat 1 UNL1111111111 0.5377 31 C -4.6364 -1.5267 -0.2734 C.cat 1 UNL1111111111 0.5213 32 C -5.9286 0.5174 0.2563 C.3 1 UNL1111111111 0.0783 33 C -4.7774 2.6419 -0.2799 C.2 1 UNL1111111111 0.5544 34 C 3.7324 -0.6484 -0.3091 C.3 1 UNL1111111111 -0.1804 35 C 1.0351 -3.1176 0.5470 C.2 1 UNL1111111111 0.6663 36 C 3.9678 0.8623 -0.4560 C.3 1 UNL1111111111 0.0530 37 C 3.9255 -1.3578 -1.6593 C.3 1 UNL1111111111 -0.0116 38 H -3.3947 0.6246 -1.8249 H 1 UNL1111111111 0.1921 39 H -0.5000 -1.4316 2.0649 H 1 UNL1111111111 0.1746 40 H -0.0194 0.2537 1.6595 H 1 UNL1111111111 0.1628 41 H 1.1163 0.5794 -0.6332 H 1 UNL1111111111 0.1877 42 H 1.3441 -0.8589 -1.6281 H 1 UNL1111111111 0.1839 43 H -2.6239 2.4479 -0.4661 H 1 UNL1111111111 0.1951 44 H 2.2893 -0.4376 1.3105 H 1 UNL1111111111 0.1596 45 H -5.6956 0.3584 1.3453 H 1 UNL1111111111 0.1652 46 H -6.9284 0.0646 0.0236 H 1 UNL1111111111 0.1739 47 H -1.9087 -2.6382 -1.6105 H 1 UNL1111111111 0.3931 48 H -1.0324 0.1964 -2.7219 H 1 UNL1111111111 0.3621 49 H 4.5223 -1.0470 0.3932 H 1 UNL1111111111 0.2010 50 H -2.0010 0.0352 3.7102 H 1 UNL1111111111 0.2990 51 H -2.5601 1.6346 3.7705 H 1 UNL1111111111 0.3109 52 H -5.4163 -3.4001 -0.0658 H 1 UNL1111111111 0.3199 53 H -6.5128 -2.2495 -0.6837 H 1 UNL1111111111 0.3099 54 H 4.3096 1.1255 -1.4786 H 1 UNL1111111111 0.1564 55 H 3.0820 1.4732 -0.1948 H 1 UNL1111111111 0.1279 56 H 3.3504 -0.8890 -2.4763 H 1 UNL1111111111 0.1137 57 H 3.6769 -2.4318 -1.5944 H 1 UNL1111111111 0.1325 58 H 3.3737 -3.6061 1.5617 H 1 UNL1111111111 0.3136 59 H -7.2875 3.1653 -0.6577 H 1 UNL1111111111 0.3097 60 H 5.6016 -1.8374 -2.6117 H 1 UNL1111111111 0.3143 61 H 7.7960 0.5701 0.7112 H 1 UNL1111111111 0.3881 @BOND 1 1 9 1 2 1 11 1 3 1 12 2 4 1 13 2 5 2 23 1 6 2 35 1 7 3 24 1 8 3 48 1 9 4 24 1 10 4 47 1 11 5 33 2 12 6 18 1 13 6 58 1 14 7 19 1 15 7 59 1 16 8 35 2 17 9 36 1 18 10 37 1 19 10 60 1 20 11 61 1 21 14 22 1 22 14 26 1 23 14 30 1 24 15 25 1 25 15 31 1 26 15 32 1 27 16 22 1 28 16 31 2 29 17 28 1 30 17 30 2 31 18 29 1 32 18 35 am 33 19 32 1 34 19 33 am 35 20 30 1 36 20 50 1 37 20 51 1 38 21 31 1 39 21 52 1 40 21 53 1 41 22 24 1 42 22 25 1 43 23 24 1 44 23 26 1 45 23 27 1 46 25 28 1 47 25 38 1 48 26 39 1 49 26 40 1 50 27 29 1 51 27 41 1 52 27 42 1 53 28 33 1 54 28 43 1 55 29 34 1 56 29 44 1 57 32 45 1 58 32 46 1 59 34 36 1 60 34 37 1 61 34 49 1 62 36 54 1 63 36 55 1 64 37 56 1 65 37 57 1