@MOLECULE (2s,3s)-3-{[7-(benzylamino)-3-isopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino}-1,2,4-butanetriol 55 57 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 4.1289 -2.4805 -1.5549 O.3 1 UNL1 -0.5836 2 O 3.8085 -3.0283 2.3722 O.3 1 UNL1 -0.5534 3 O 5.4395 -0.1519 -2.0904 O.3 1 UNL1 -0.5643 4 N -0.7638 1.3317 0.1551 N.ar 1 UNL1 -0.2564 5 N 1.7311 -1.9132 0.4028 N.pl3 1 UNL1 -0.5167 6 N 1.4671 0.4034 0.3145 N.ar 1 UNL1 -0.5670 7 N -1.4027 2.5478 0.1140 N.ar 1 UNL1 -0.2987 8 N -2.7216 0.0480 -0.0806 N.pl3 1 UNL1 -0.5028 9 CA 3.1858 -1.6785 0.4549 C.3 1 UNL1 0.0011 10 C 0.8756 2.8783 0.2907 C.ar 1 UNL1 -0.2428 11 C 3.7544 -1.2700 -0.9263 C.3 1 UNL1 0.1094 12 C 2.1765 3.5859 0.3721 C.3 1 UNL1 -0.0075 13 C 0.6622 1.4933 0.2662 C.ar 1 UNL1 0.3451 14 C 0.8909 -0.8141 0.2551 C.ar 1 UNL1 0.4663 15 C -1.3686 0.0796 0.0688 C.ar 1 UNL1 0.4976 16 C 3.8712 -2.9639 0.9632 C.3 1 UNL1 -0.0023 17 C -0.5150 -1.0247 0.1175 C.ar 1 UNL1 -0.5589 18 C -0.4230 3.4712 0.1997 C.ar 1 UNL1 0.0059 19 C 4.9746 -0.3479 -0.7626 C.3 1 UNL1 -0.0603 20 C 3.0133 3.2839 -0.8831 C.3 1 UNL1 -0.4478 21 C 2.9366 3.1530 1.6354 C.3 1 UNL1 -0.4485 22 C -3.4564 -1.2238 -0.0258 C.3 1 UNL1 -0.0652 23 C -4.9311 -0.9458 -0.1311 C.ar 1 UNL1 -0.0528 24 C -5.7024 -0.8131 1.0237 C.ar 1 UNL1 -0.1403 25 C -5.5242 -0.8268 -1.3884 C.ar 1 UNL1 -0.1363 26 C -7.0722 -0.5813 0.9183 C.ar 1 UNL1 -0.1500 27 C -6.8948 -0.5942 -1.4891 C.ar 1 UNL1 -0.1504 28 C -7.6693 -0.4765 -0.3360 C.ar 1 UNL1 -0.1347 29 HA 3.3671 -0.8459 1.1965 H 1 UNL1 0.1900 30 H 2.9833 -0.7857 -1.5693 H 1 UNL1 0.1545 31 H 1.9983 4.6898 0.4245 H 1 UNL1 0.1288 32 H 1.4473 -2.7731 -0.0545 H 1 UNL1 0.3085 33 H1 3.4268 -3.8815 0.5427 H 1 UNL1 0.1269 34 H2 4.9568 -2.9622 0.7486 H 1 UNL1 0.1559 35 H -0.9035 -2.0297 0.0628 H 1 UNL1 0.1923 36 H -0.6522 4.5250 0.1948 H 1 UNL1 0.1840 37 H 4.6870 0.6200 -0.3117 H 1 UNL1 0.1406 38 H 5.7822 -0.8189 -0.1764 H 1 UNL1 0.1288 39 H 3.1815 2.2038 -0.9863 H 1 UNL1 0.1578 40 H 3.9855 3.7804 -0.8439 H 1 UNL1 0.1351 41 H 2.4955 3.6178 -1.7891 H 1 UNL1 0.1432 42 H 3.1047 2.0677 1.6361 H 1 UNL1 0.1622 43 H 2.3658 3.3899 2.5383 H 1 UNL1 0.1417 44 H 3.9089 3.6470 1.7064 H 1 UNL1 0.1355 45 H -3.2559 0.9147 -0.0643 H 1 UNL1 0.3514 46 H -3.2156 -1.7642 0.9235 H 1 UNL1 0.1549 47 H -3.1159 -1.8851 -0.8618 H 1 UNL1 0.1590 48 H 4.7144 -2.2855 -2.3201 H 1 UNL1 0.3447 49 H 2.8868 -2.9003 2.6742 H 1 UNL1 0.3222 50 H 6.0904 0.5718 -2.1218 H 1 UNL1 0.3214 51 H -5.2390 -0.8903 2.0063 H 1 UNL1 0.1579 52 H -4.9200 -0.9108 -2.2918 H 1 UNL1 0.1599 53 H -7.6784 -0.4811 1.8175 H 1 UNL1 0.1532 54 H -7.3610 -0.5031 -2.4682 H 1 UNL1 0.1531 55 H -8.7409 -0.3014 -0.4170 H 1 UNL1 0.1519 @BOND 1 54 27 1 2 48 1 1 3 52 25 1 4 50 3 1 5 3 19 1 6 41 20 1 7 30 11 1 8 1 11 1 9 27 25 ar 10 27 28 ar 11 25 23 ar 12 39 20 1 13 11 19 1 14 11 9 1 15 20 40 1 16 20 12 1 17 47 22 1 18 19 37 1 19 19 38 1 20 55 28 1 21 28 26 ar 22 23 22 1 23 23 24 ar 24 8 45 1 25 8 22 1 26 8 15 1 27 32 5 1 28 22 46 1 29 35 17 1 30 15 17 ar 31 15 4 ar 32 7 4 ar 33 7 18 ar 34 17 14 ar 35 4 13 ar 36 36 18 1 37 18 10 ar 38 14 6 ar 39 14 5 1 40 13 10 ar 41 13 6 ar 42 10 12 1 43 12 31 1 44 12 21 1 45 5 9 1 46 9 16 1 47 9 29 1 48 33 16 1 49 34 16 1 50 26 24 ar 51 26 53 1 52 16 2 1 53 24 51 1 54 21 42 1 55 21 44 1 56 21 43 1 57 2 49 1