@MOLECULE (2r)-2-hydroxypropyl methyl (4r)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate 50 51 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.7364 0.3934 0.5490 C.3 1 UNL1 -0.0371 2 C 4.5573 0.2288 -0.5210 C.3 1 UNL1 0.1620 3 C 0.1211 -2.9577 -1.1663 C.ar 1 UNL1 -0.0926 4 C 0.0536 -2.5847 -2.5005 C.ar 1 UNL1 -0.1680 5 C -0.2054 -1.2524 -2.8295 C.ar 1 UNL1 -0.0989 6 C -0.4281 -0.3167 -1.8282 C.ar 1 UNL1 -0.1664 7 C 3.7213 0.5000 0.7390 C.3 1 UNL1 -0.0899 8 C 0.9575 3.7381 -0.4924 C.3 1 UNL1 -0.4789 9 C -3.7394 2.5398 -0.7517 C.3 1 UNL1 -0.4895 10 C -5.0607 -1.2585 -0.0440 C.3 1 UNL1 -0.1715 11 C 6.0401 0.1301 -0.1801 C.3 1 UNL1 -0.4745 12 H -1.5344 3.7802 -1.1842 H 1 UNL1 0.3158 13 H 3.2479 -1.1806 -0.9923 H 1 UNL1 0.3266 14 C -0.3847 -0.6727 -0.4731 C.ar 1 UNL1 0.0572 15 C -0.0729 -1.9977 -0.1611 C.ar 1 UNL1 -0.0926 16 O -3.3341 -0.5099 1.7937 O.2 1 UNL1 -0.4714 17 O 1.8118 1.5517 2.2562 O.2 1 UNL1 -0.4677 18 O 0.5905 -1.7181 2.0268 O.2 1 UNL1 -0.3911 19 O 4.2102 -1.0311 -1.0722 O.3 1 UNL1 -0.5668 20 C -3.1784 -0.0431 0.6962 C.2 1 UNL1 0.6179 21 C 1.5282 1.3252 1.1106 C.2 1 UNL1 0.6311 22 O -4.0025 -0.3581 -0.3463 O.3 1 UNL1 -0.4255 23 O 2.4356 0.8449 0.2161 O.3 1 UNL1 -0.4420 24 C -2.3804 2.0374 -0.3996 C.2 1 UNL1 0.3055 25 C -2.1306 0.8719 0.2451 C.2 1 UNL1 -0.3074 26 C 0.2373 1.5258 0.4360 C.2 1 UNL1 -0.2774 27 C -0.0463 2.6666 -0.2339 C.2 1 UNL1 0.2768 28 O -0.2359 -3.6197 1.4534 O.2 1 UNL1 -0.3959 29 N 0.0913 -2.4700 1.2075 N.pl3 1 UNL1 0.6255 30 N -1.3287 2.8931 -0.7487 N.pl3 1 UNL1 -0.4890 31 H -0.7118 -0.0146 1.6043 H 1 UNL1 0.2100 32 H 0.3240 -3.9972 -0.8923 H 1 UNL1 0.1809 33 H 0.2040 -3.3234 -3.2857 H 1 UNL1 0.1600 34 H -0.2398 -0.9473 -3.8748 H 1 UNL1 0.1510 35 H -0.6492 0.7161 -2.1002 H 1 UNL1 0.1658 36 H 1.6653 3.4201 -1.2795 H 1 UNL1 0.1851 37 H 0.5307 4.6972 -0.8097 H 1 UNL1 0.1577 38 H 1.5554 3.9490 0.4110 H 1 UNL1 0.1881 39 H -4.1885 3.0869 0.0936 H 1 UNL1 0.1801 40 H -3.7526 3.2047 -1.6251 H 1 UNL1 0.1616 41 H -4.4328 1.7118 -0.9933 H 1 UNL1 0.2015 42 H -4.6601 -2.1921 0.3678 H 1 UNL1 0.1484 43 H -5.7515 -0.7966 0.6668 H 1 UNL1 0.1364 44 H -5.5320 -1.4243 -1.0183 H 1 UNL1 0.1400 45 H 3.6055 -0.3960 1.3769 H 1 UNL1 0.1596 46 H 4.1179 1.3269 1.3504 H 1 UNL1 0.1468 47 H 4.3553 0.9880 -1.3112 H 1 UNL1 0.1256 48 H 6.2183 -0.6011 0.6193 H 1 UNL1 0.1634 49 H 6.6118 -0.2219 -1.0518 H 1 UNL1 0.1660 50 H 6.4534 1.0947 0.1265 H 1 UNL1 0.1475 @BOND 1 34 5 1 2 33 4 1 3 5 4 ar 4 5 6 ar 5 4 3 ar 6 35 6 1 7 6 14 ar 8 40 9 1 9 47 2 1 10 36 8 1 11 12 30 1 12 3 32 1 13 3 15 ar 14 19 13 1 15 19 2 1 16 49 11 1 17 44 10 1 18 41 9 1 19 37 8 1 20 9 24 1 21 9 39 1 22 30 24 1 23 30 27 1 24 2 11 1 25 2 7 1 26 8 27 1 27 8 38 1 28 14 15 ar 29 14 1 1 30 24 25 2 31 22 10 1 32 22 20 1 33 27 26 2 34 11 50 1 35 11 48 1 36 15 29 1 37 10 42 1 38 10 43 1 39 23 7 1 40 23 21 1 41 25 1 1 42 25 20 1 43 26 1 1 44 26 21 1 45 1 31 1 46 20 16 2 47 7 46 1 48 7 45 1 49 21 17 2 50 29 28 2 51 29 18 2