@MOLECULE 5-[1-(2-fluoro-3-pyridinyl)-5-methyl-1h-1,2,3-triazol-4-yl]-2-isopropyl-1-isoindolinone 44 47 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 F -4.8995 -1.2177 1.4385 F 1 UNL1 -0.0993 2 O 5.6050 -1.6914 0.4576 O.2 1 UNL1 -0.5004 3 N 4.9635 0.5197 0.3726 N.am 1 UNL1 -0.5356 4 N -3.0388 -0.2583 -0.4501 N.ar 1 UNL1 -0.1956 5 N -1.6148 -1.7163 -1.1588 N.ar 1 UNL1 -0.1669 6 N -2.8601 -1.4183 -1.1697 N.ar 1 UNL1 -0.0156 7 N -6.4499 0.3165 0.8994 N.ar 1 UNL1 -0.3764 8 C 3.7300 1.2818 0.0554 C.3 1 UNL1 -0.0851 9 C 6.2911 1.0969 0.1606 C.3 1 UNL1 0.1501 10 C 2.6710 0.2104 -0.0223 C.ar 1 UNL1 0.0112 11 C 3.2717 -1.0525 0.1448 C.ar 1 UNL1 -0.1582 12 C 4.7356 -0.8651 0.3276 C.2 1 UNL1 0.5824 13 C 1.3112 0.3299 -0.2160 C.ar 1 UNL1 -0.2013 14 C 0.5465 -0.8514 -0.2442 C.ar 1 UNL1 0.0713 15 C 2.5288 -2.2156 0.1063 C.ar 1 UNL1 -0.0574 16 C 6.6157 1.2438 -1.3360 C.3 1 UNL1 -0.4911 17 C 6.3962 2.4528 0.8735 C.3 1 UNL1 -0.4734 18 C 1.1488 -2.1050 -0.0944 C.ar 1 UNL1 -0.1570 19 C -0.8862 -0.7622 -0.4275 C.ar 1 UNL1 -0.0625 20 C -1.8087 0.1882 0.0400 C.ar 1 UNL1 0.0873 21 C -1.6410 1.3875 0.8679 C.3 1 UNL1 -0.4403 22 C -4.3111 0.3236 -0.2633 C.ar 1 UNL1 -0.0017 23 C -4.7271 1.4190 -1.0298 C.ar 1 UNL1 -0.0584 24 C -5.2244 -0.1895 0.6851 C.ar 1 UNL1 0.3399 25 C -5.9939 1.9528 -0.8135 C.ar 1 UNL1 -0.2546 26 C -6.8260 1.3744 0.1558 C.ar 1 UNL1 0.1005 27 H 3.8250 1.8459 -0.8956 H 1 UNL1 0.1520 28 H 3.5266 2.0109 0.8696 H 1 UNL1 0.1594 29 H 7.0258 0.3749 0.6252 H 1 UNL1 0.1638 30 H 0.8413 1.2971 -0.3604 H 1 UNL1 0.1597 31 H 3.0055 -3.1890 0.2313 H 1 UNL1 0.1743 32 H 5.9288 1.9263 -1.8432 H 1 UNL1 0.1455 33 H 6.5574 0.2726 -1.8446 H 1 UNL1 0.1623 34 H 5.7630 3.2139 0.4087 H 1 UNL1 0.1446 35 H 6.0980 2.3664 1.9260 H 1 UNL1 0.1590 36 H 7.4277 2.8213 0.8515 H 1 UNL1 0.1524 37 H 7.6316 1.6267 -1.4785 H 1 UNL1 0.1537 38 H 0.5314 -3.0050 -0.1405 H 1 UNL1 0.1801 39 H -0.7815 1.2793 1.5573 H 1 UNL1 0.1895 40 H -2.5205 1.6019 1.4966 H 1 UNL1 0.1710 41 H -1.4522 2.2867 0.2569 H 1 UNL1 0.1735 42 H -4.0627 1.8375 -1.7903 H 1 UNL1 0.1813 43 H -6.3414 2.8046 -1.3950 H 1 UNL1 0.1810 44 H -7.8365 1.7565 0.3586 H 1 UNL1 0.1851 @BOND 1 33 16 1 2 32 16 1 3 42 23 1 4 37 16 1 5 43 25 1 6 16 9 1 7 6 5 ar 8 6 4 ar 9 5 19 ar 10 23 25 ar 11 23 22 ar 12 27 8 1 13 25 26 ar 14 4 22 1 15 4 20 ar 16 19 14 1 17 19 20 ar 18 30 13 1 19 22 24 ar 20 14 13 ar 21 14 18 ar 22 13 10 ar 23 38 18 1 24 18 15 ar 25 10 8 1 26 10 11 ar 27 20 21 1 28 8 3 1 29 8 28 1 30 15 11 ar 31 15 31 1 32 11 12 1 33 26 44 1 34 26 7 ar 35 9 3 1 36 9 29 1 37 9 17 1 38 41 21 1 39 12 3 am 40 12 2 2 41 34 17 1 42 24 7 ar 43 24 1 1 44 36 17 1 45 21 40 1 46 21 39 1 47 17 35 1