@MOLECULE 2-(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)ethyl tetrahydro-2h-pyran-2-ylmethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate 75 79 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 6.2655 1.2217 1.0848 S.O2 1 UNL1 2.3371 2 O -8.7234 0.9654 1.2083 O.3 1 UNL1 -0.4081 3 O -5.2421 1.2635 0.7449 O.3 1 UNL1 -0.4658 4 O 1.7931 0.8146 -0.3933 O.3 1 UNL1 -0.4729 5 O -3.9952 0.2265 2.2950 O.2 1 UNL1 -0.4799 6 O 5.5878 0.5422 2.1484 O.2 1 UNL1 -0.8356 7 O 6.4887 2.6366 1.1460 O.2 1 UNL1 -0.8470 8 O 0.8394 -0.6947 0.9551 O.2 1 UNL1 -0.4978 9 O 5.7972 -0.2344 -2.4238 O.2 1 UNL1 -0.4667 10 O -1.5352 -5.7088 -0.0907 O.2 1 UNL1 -0.4228 11 O -0.8199 -4.5733 1.5881 O.2 1 UNL1 -0.3845 12 N -1.8595 2.5681 -1.2623 N.pl3 1 UNL1 -0.4925 13 N 5.4227 0.8563 -0.4315 N.am 1 UNL1 -0.8041 14 N -1.3634 -4.6514 0.4998 N.pl3 1 UNL1 0.6228 15 C -7.5437 1.1393 0.4361 C.3 1 UNL1 0.0970 16 C -7.4958 0.1403 -0.7249 C.3 1 UNL1 -0.3144 17 C -8.7519 0.3009 -1.5868 C.3 1 UNL1 -0.2599 18 C -9.9971 0.1620 -0.7033 C.3 1 UNL1 -0.3150 19 C -1.7511 0.3060 0.4929 C.3 1 UNL1 -0.0279 20 C -9.9120 1.1514 0.4619 C.3 1 UNL1 -0.0244 21 C -6.4192 0.8789 1.4564 C.3 1 UNL1 -0.0401 22 C -2.9462 1.2113 0.3781 C.2 1 UNL1 -0.3095 23 C -0.5362 0.8982 -0.1742 C.2 1 UNL1 -0.3241 24 C -2.9788 2.2607 -0.4803 C.2 1 UNL1 0.3072 25 C -2.0401 -1.0357 -0.1474 C.ar 1 UNL1 -0.0253 26 C -0.6327 1.9349 -1.0473 C.2 1 UNL1 0.3271 27 C -4.0506 0.8367 1.2590 C.2 1 UNL1 0.6339 28 C 4.0485 1.2329 -0.7323 C.3 1 UNL1 -0.0607 29 C 7.7084 0.3598 0.5542 C.ar 1 UNL1 -0.3600 30 C 0.7079 0.2399 0.2040 C.2 1 UNL1 0.6408 31 C 7.5258 -0.1627 -0.7365 C.ar 1 UNL1 -0.1033 32 C 3.0644 0.2514 -0.0592 C.3 1 UNL1 -0.0337 33 C 6.1802 0.1117 -1.3348 C.2 1 UNL1 0.5772 34 C -4.1456 3.1651 -0.6828 C.3 1 UNL1 -0.4739 35 C -1.5826 -2.2000 0.4733 C.ar 1 UNL1 -0.0684 36 C 0.4975 2.4982 -1.8378 C.3 1 UNL1 -0.4780 37 C -2.7347 -1.1180 -1.3545 C.ar 1 UNL1 -0.1098 38 C 8.8988 0.1719 1.2238 C.ar 1 UNL1 -0.0670 39 C -1.8367 -3.4305 -0.1339 C.ar 1 UNL1 -0.0772 40 C 8.5272 -0.8704 -1.3723 C.ar 1 UNL1 -0.0919 41 C -2.9845 -2.3557 -1.9478 C.ar 1 UNL1 -0.1732 42 C -2.5364 -3.5234 -1.3413 C.ar 1 UNL1 -0.0948 43 C 9.9231 -0.5460 0.5837 C.ar 1 UNL1 -0.1374 44 C 9.7412 -1.0589 -0.6949 C.ar 1 UNL1 -0.1202 45 H -1.9075 3.3461 -1.9056 H 1 UNL1 0.3171 46 H -7.5099 2.1873 0.0669 H 1 UNL1 0.1193 47 H -7.4355 -0.8937 -0.3333 H 1 UNL1 0.1573 48 H -6.5781 0.2955 -1.3197 H 1 UNL1 0.1462 49 H -8.7653 -0.4582 -2.3904 H 1 UNL1 0.1362 50 H -8.7477 1.2818 -2.0964 H 1 UNL1 0.1312 51 H -10.0644 -0.8714 -0.3099 H 1 UNL1 0.1545 52 H -10.9171 0.3315 -1.2882 H 1 UNL1 0.1384 53 H -1.5270 0.1513 1.5933 H 1 UNL1 0.1963 54 H -9.9688 2.1990 0.1196 H 1 UNL1 0.1123 55 H -10.6913 0.9691 1.2255 H 1 UNL1 0.1392 56 H -6.5107 1.5137 2.3539 H 1 UNL1 0.1460 57 H -6.3599 -0.1798 1.7642 H 1 UNL1 0.1570 58 H 3.8850 1.2285 -1.8385 H 1 UNL1 0.1667 59 H 3.8513 2.2756 -0.3899 H 1 UNL1 0.1536 60 H 3.1227 -0.7681 -0.4766 H 1 UNL1 0.1485 61 H 3.1768 0.2032 1.0409 H 1 UNL1 0.1668 62 H -3.9232 4.0760 -1.2500 H 1 UNL1 0.1529 63 H -4.5747 3.4858 0.2854 H 1 UNL1 0.1957 64 H -4.9634 2.6362 -1.2071 H 1 UNL1 0.1912 65 H -1.0201 -2.1481 1.4173 H 1 UNL1 0.2098 66 H 0.2101 3.2646 -2.5671 H 1 UNL1 0.1549 67 H 1.0231 1.7001 -2.3976 H 1 UNL1 0.1975 68 H 1.2594 2.9459 -1.1718 H 1 UNL1 0.1933 69 H -3.0856 -0.2069 -1.8384 H 1 UNL1 0.1533 70 H 9.0653 0.5626 2.2299 H 1 UNL1 0.1652 71 H 8.3739 -1.2724 -2.3760 H 1 UNL1 0.1772 72 H -3.5304 -2.4066 -2.8878 H 1 UNL1 0.1549 73 H -2.7240 -4.4994 -1.7962 H 1 UNL1 0.1790 74 H 10.8701 -0.6994 1.1015 H 1 UNL1 0.1564 75 H 10.5442 -1.6146 -1.1801 H 1 UNL1 0.1571 @BOND 1 72 41 1 2 66 36 1 3 9 33 2 4 67 36 1 5 49 17 1 6 71 40 1 7 50 17 1 8 41 37 ar 9 41 42 ar 10 45 12 1 11 58 28 1 12 69 37 1 13 36 68 1 14 36 26 1 15 73 42 1 16 17 16 1 17 17 18 1 18 40 31 ar 19 40 44 ar 20 37 25 ar 21 42 39 ar 22 33 31 1 23 33 13 am 24 48 16 1 25 52 18 1 26 12 26 1 27 12 24 1 28 62 34 1 29 64 34 1 30 75 44 1 31 26 23 2 32 31 29 ar 33 28 13 1 34 28 59 1 35 28 32 1 36 16 47 1 37 16 15 1 38 18 51 1 39 18 20 1 40 44 43 ar 41 34 24 1 42 34 63 1 43 24 22 2 44 60 32 1 45 13 1 1 46 4 32 1 47 4 30 1 48 23 30 1 49 23 19 1 50 25 35 ar 51 25 19 1 52 39 35 ar 53 39 14 1 54 10 14 2 55 32 61 1 56 46 15 1 57 54 20 1 58 30 8 2 59 22 19 1 60 22 27 1 61 15 2 1 62 15 21 1 63 20 2 1 64 20 55 1 65 35 65 1 66 19 53 1 67 14 11 2 68 29 1 1 69 29 38 ar 70 43 74 1 71 43 38 ar 72 3 27 1 73 3 21 1 74 1 7 2 75 1 6 2 76 38 70 1 77 27 5 2 78 21 57 1 79 21 56 1