@MOLECULE n,n-diethyl-2-[2-(3-iodo-4-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide 53 55 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 I 3.3689 0.1799 -1.3533 I 1 UNL1 0.0159 2 O -0.8088 -1.9106 -0.9626 O.2 1 UNL1 -0.5451 3 O 3.6591 1.8401 1.3558 O.3 1 UNL1 -0.3056 4 N -3.8241 1.2030 -0.2843 N.ar 1 UNL1 -0.1506 5 N 0.3654 -2.7186 0.7702 N.am 1 UNL1 -0.5179 6 N -2.6255 1.8466 -0.1941 N.ar 1 UNL1 -0.2674 7 N -4.8411 -0.9373 0.2430 N.ar 1 UNL1 -0.4062 8 C -2.4067 -0.3041 0.6273 C.ar 1 UNL1 -0.1654 9 C -1.7908 -1.5172 1.1873 C.3 1 UNL1 -0.3111 10 C -3.7381 -0.1411 0.2224 C.ar 1 UNL1 0.2487 11 C -1.7646 0.9463 0.3497 C.ar 1 UNL1 0.1281 12 C -0.7181 -2.0371 0.2439 C.2 1 UNL1 0.5969 13 C -4.9988 1.7104 -0.8022 C.ar 1 UNL1 0.2872 14 C -0.3643 1.2557 0.6031 C.ar 1 UNL1 -0.0781 15 C 0.6835 -2.7668 2.1971 C.3 1 UNL1 -0.0356 16 C 1.4149 -3.1907 -0.1474 C.3 1 UNL1 -0.0377 17 C -5.9757 -0.4531 -0.2411 C.ar 1 UNL1 0.2773 18 C -6.0903 0.8703 -0.7789 C.ar 1 UNL1 -0.3954 19 C -5.0046 3.0908 -1.3431 C.3 1 UNL1 -0.4610 20 C 0.6101 0.7718 -0.2766 C.ar 1 UNL1 -0.0582 21 C 0.0019 1.9849 1.7330 C.ar 1 UNL1 -0.0513 22 C 1.3215 -4.7106 -0.3338 C.3 1 UNL1 -0.4650 23 C 1.4132 -1.5021 2.6694 C.3 1 UNL1 -0.4840 24 C -7.1723 -1.3429 -0.2132 C.3 1 UNL1 -0.4519 25 C 1.9550 0.9817 -0.0019 C.ar 1 UNL1 -0.1810 26 C 1.3471 2.2056 2.0116 C.ar 1 UNL1 -0.3075 27 C 2.3245 1.6969 1.1513 C.ar 1 UNL1 0.2505 28 C 4.0785 2.5478 2.5141 C.3 1 UNL1 -0.1992 29 H -2.5582 -2.3213 1.3135 H 1 UNL1 0.1935 30 H -1.3975 -1.3066 2.2047 H 1 UNL1 0.1712 31 H -0.2487 -2.9220 2.7855 H 1 UNL1 0.1364 32 H 1.3160 -3.6638 2.3935 H 1 UNL1 0.1373 33 H 1.2989 -2.6858 -1.1392 H 1 UNL1 0.1712 34 H 2.4152 -2.9053 0.2434 H 1 UNL1 0.1276 35 H -7.0476 1.1982 -1.1702 H 1 UNL1 0.1872 36 H -4.6763 3.8249 -0.5839 H 1 UNL1 0.1901 37 H -5.9924 3.4013 -1.7079 H 1 UNL1 0.1682 38 H -4.2865 3.1947 -2.1797 H 1 UNL1 0.1953 39 H 0.2785 0.2165 -1.1674 H 1 UNL1 0.2034 40 H -0.7673 2.3800 2.3985 H 1 UNL1 0.1643 41 H 1.6162 -1.5387 3.7432 H 1 UNL1 0.1456 42 H 0.8278 -0.5951 2.4678 H 1 UNL1 0.1628 43 H 2.3721 -1.3771 2.1523 H 1 UNL1 0.1551 44 H 2.0933 -5.0670 -1.0233 H 1 UNL1 0.1447 45 H 0.3454 -4.9896 -0.7530 H 1 UNL1 0.1610 46 H 1.4371 -5.2473 0.6120 H 1 UNL1 0.1393 47 H -7.5661 -1.5133 -1.2265 H 1 UNL1 0.1702 48 H -7.9797 -0.9093 0.3944 H 1 UNL1 0.1659 49 H -6.9371 -2.3338 0.2143 H 1 UNL1 0.1841 50 H 1.6210 2.7751 2.8938 H 1 UNL1 0.1671 51 H 5.1731 2.4985 2.4204 H 1 UNL1 0.1567 52 H 3.7501 2.0405 3.4261 H 1 UNL1 0.1346 53 H 3.7399 3.5881 2.4826 H 1 UNL1 0.1381 @BOND 1 38 19 1 2 37 19 1 3 1 25 1 4 19 13 1 5 19 36 1 6 47 24 1 7 35 18 1 8 39 20 1 9 33 16 1 10 44 22 1 11 2 12 2 12 13 18 ar 13 13 4 ar 14 18 17 ar 15 45 22 1 16 22 16 1 17 22 46 1 18 4 6 ar 19 4 10 ar 20 20 25 ar 21 20 14 ar 22 17 24 1 23 17 7 ar 24 24 49 1 25 24 48 1 26 6 11 ar 27 16 34 1 28 16 5 1 29 25 27 ar 30 10 7 ar 31 10 8 ar 32 12 5 am 33 12 9 1 34 11 14 1 35 11 8 ar 36 14 21 ar 37 8 9 1 38 5 15 1 39 27 3 1 40 27 26 ar 41 9 29 1 42 9 30 1 43 3 28 1 44 21 26 ar 45 21 40 1 46 26 50 1 47 43 23 1 48 15 32 1 49 15 23 1 50 15 31 1 51 51 28 1 52 42 23 1 53 53 28 1 54 28 52 1 55 23 41 1