@MOLECULE beclometasone dipropionate 73 76 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 1.7234 0.7048 -0.6461 C.3 1 UNL1 0.1429 2 C 0.4060 -0.1514 -0.6011 C.3 1 UNL1 0.0573 3 C 1.5088 1.7383 -1.7936 C.3 1 UNL1 -0.0982 4 C -0.6390 0.8854 -1.0850 C.3 1 UNL1 -0.1466 5 C -2.0028 0.2258 -1.2795 C.3 1 UNL1 -0.1485 6 C -1.4459 -1.1731 0.8411 C.3 1 UNL1 0.1346 7 C -2.4997 -0.3398 0.0626 C.3 1 UNL1 0.0707 8 C -3.8839 -1.0281 -0.0715 C.3 1 UNL1 0.0029 9 C 3.4974 -0.6312 0.6467 C.3 1 UNL1 -0.1340 10 C 2.4953 2.8988 2.2147 C.3 1 UNL1 -0.3182 11 C 6.3799 -2.7625 -0.0438 C.3 1 UNL1 -0.3234 12 C 0.5894 -1.3295 -1.5649 C.3 1 UNL1 -0.4790 13 C 2.5134 1.6575 -2.9292 C.3 1 UNL1 -0.4525 14 C 3.8064 3.4687 2.7430 C.3 1 UNL1 -0.4249 15 C -3.8306 -2.2825 -0.9683 C.3 1 UNL1 -0.4386 16 C 7.6066 -3.0181 0.8225 C.3 1 UNL1 -0.4261 17 H -1.0311 -2.6394 -0.4369 H 1 UNL1 0.3243 18 O 3.4273 -0.6001 -1.7325 O.2 1 UNL1 -0.4031 19 O 3.5796 2.5615 0.0566 O.2 1 UNL1 -0.4741 20 O 6.1595 -0.4717 0.7621 O.2 1 UNL1 -0.4951 21 O -7.6478 -0.1790 1.4753 O.2 1 UNL1 -0.4473 22 C -0.0105 -0.6223 0.7897 C.3 1 UNL1 -0.3524 23 C 0.0509 1.5297 -2.2934 C.3 1 UNL1 -0.2933 24 C -3.0125 1.2192 -1.8659 C.3 1 UNL1 -0.2702 25 C -4.3932 0.5693 -2.0026 C.3 1 UNL1 -0.2984 26 O -1.4844 -2.5113 0.4222 O.3 1 UNL1 -0.5609 27 C 2.9558 -0.2000 -0.7041 C.2 1 UNL1 0.4080 28 C 2.7156 2.3167 0.8526 C.2 1 UNL1 0.6044 29 C 5.6843 -1.5207 0.4218 C.2 1 UNL1 0.6145 30 O 1.7458 1.3836 0.6089 O.3 1 UNL1 -0.4878 31 O 4.3369 -1.7520 0.4480 O.3 1 UNL1 -0.4106 32 C -6.5265 -0.3665 1.0585 C.2 1 UNL1 0.4780 33 CL -2.8043 1.0538 1.1722 Cl 1 UNL1 -0.2032 34 C -4.3591 -1.5001 1.2815 C.2 1 UNL1 -0.0864 35 C -6.0491 0.2316 -0.1980 C.2 1 UNL1 -0.3355 36 C -5.5612 -1.2122 1.7881 C.2 1 UNL1 -0.2803 37 C -4.8445 -0.0470 -0.7148 C.2 1 UNL1 0.0909 38 H -0.7387 1.6836 -0.3001 H 1 UNL1 0.1690 39 H -1.8996 -0.6266 -1.9997 H 1 UNL1 0.1545 40 H 1.5753 2.7625 -1.3459 H 1 UNL1 0.1537 41 H 0.6756 -1.4096 1.1622 H 1 UNL1 0.1636 42 H 0.0713 0.2171 1.5154 H 1 UNL1 0.1812 43 H 1.2162 -2.1175 -1.1309 H 1 UNL1 0.1620 44 H -0.3623 -1.7811 -1.8661 H 1 UNL1 0.1413 45 H 1.0859 -1.0159 -2.4975 H 1 UNL1 0.1783 46 H -0.4106 2.4845 -2.5836 H 1 UNL1 0.1424 47 H 0.0164 0.8829 -3.1831 H 1 UNL1 0.1475 48 H 2.5134 0.6788 -3.4253 H 1 UNL1 0.1614 49 H 2.3098 2.4174 -3.6926 H 1 UNL1 0.1451 50 H 3.5381 1.8285 -2.5658 H 1 UNL1 0.1711 51 H 4.0371 0.1989 1.1497 H 1 UNL1 0.1814 52 H 2.7020 -1.0080 1.3186 H 1 UNL1 0.1670 53 H -1.7567 -1.2759 1.9162 H 1 UNL1 0.1594 54 H 2.0793 2.1397 2.9108 H 1 UNL1 0.1765 55 H 1.7165 3.6910 2.1503 H 1 UNL1 0.1778 56 H -3.0809 2.1322 -1.2409 H 1 UNL1 0.1633 57 H -2.6613 1.5712 -2.8544 H 1 UNL1 0.1462 58 H 3.6793 3.9193 3.7332 H 1 UNL1 0.1476 59 H 4.5853 2.6983 2.8279 H 1 UNL1 0.1603 60 H 4.2079 4.2435 2.0733 H 1 UNL1 0.1645 61 H -5.1214 1.3314 -2.3573 H 1 UNL1 0.1595 62 H -4.3748 -0.2071 -2.7972 H 1 UNL1 0.1570 63 H 6.6671 -2.6236 -1.1114 H 1 UNL1 0.1816 64 H 5.6940 -3.6369 -0.0350 H 1 UNL1 0.1753 65 H -3.6534 -2.1389 1.8162 H 1 UNL1 0.1644 66 H -3.4756 -3.1625 -0.4098 H 1 UNL1 0.1763 67 H -4.8289 -2.5329 -1.3493 H 1 UNL1 0.1601 68 H -3.1672 -2.1509 -1.8262 H 1 UNL1 0.1443 69 H 7.3294 -3.3105 1.8429 H 1 UNL1 0.1493 70 H 8.2312 -3.8196 0.4063 H 1 UNL1 0.1515 71 H 8.2351 -2.1178 0.9038 H 1 UNL1 0.1669 72 H -6.7482 0.9215 -0.6691 H 1 UNL1 0.1800 73 H -5.8999 -1.5792 2.7551 H 1 UNL1 0.1786 @BOND 1 49 13 1 2 48 13 1 3 47 23 1 4 13 50 1 5 13 3 1 6 57 24 1 7 62 25 1 8 46 23 1 9 45 12 1 10 61 25 1 11 23 3 1 12 23 4 1 13 25 24 1 14 25 37 1 15 39 5 1 16 44 12 1 17 24 5 1 18 24 56 1 19 68 15 1 20 3 40 1 21 3 1 1 22 18 27 2 23 12 43 1 24 12 2 1 25 67 15 1 26 5 4 1 27 5 7 1 28 63 11 1 29 4 2 1 30 4 38 1 31 15 66 1 32 15 8 1 33 37 35 2 34 37 8 1 35 27 1 1 36 27 9 1 37 72 35 1 38 1 2 1 39 1 30 1 40 2 22 1 41 17 26 1 42 35 32 1 43 8 7 1 44 8 34 1 45 11 64 1 46 11 29 1 47 11 16 1 48 19 28 2 49 7 6 1 50 7 33 1 51 70 16 1 52 29 31 1 53 29 20 2 54 26 6 1 55 31 9 1 56 30 28 1 57 9 51 1 58 9 52 1 59 22 6 1 60 22 41 1 61 22 42 1 62 16 71 1 63 16 69 1 64 6 53 1 65 28 10 1 66 32 21 2 67 32 36 1 68 34 36 2 69 34 65 1 70 36 73 1 71 60 14 1 72 55 10 1 73 10 14 1 74 10 54 1 75 14 59 1 76 14 58 1