@MOLECULE 3-{3-[4-(2-methoxyphenyl)-1-piperazinyl]propyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-2,5-dihydro-3,5-pyridinedicarboxylate 77 80 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.5326 -3.1811 -0.4298 O.3 1 UNL1 -0.4117 2 O -5.4502 0.6190 1.7016 O.3 1 UNL1 -0.3584 3 O 4.0635 3.3472 0.1466 O.3 1 UNL1 -0.4058 4 O 2.5631 -2.3656 1.6700 O.2 1 UNL1 -0.5034 5 O 5.2263 1.6811 1.1158 O.2 1 UNL1 -0.4748 6 O -2.2970 2.8334 0.1805 O.2 1 UNL1 -0.3976 7 O -1.4006 2.0997 -1.6357 O.2 1 UNL1 -0.3982 8 N -1.7256 -2.6191 0.1669 N.3 1 UNL1 -0.4209 9 N -3.8445 -0.7082 -0.2519 N.pl3 1 UNL1 -0.4127 10 N 5.3213 -0.4738 -1.7438 N.2 1 UNL1 -0.3922 11 N -1.4452 2.2012 -0.4210 N.pl3 1 UNL1 0.6315 12 C -1.6337 -1.5908 -0.8984 C.3 1 UNL1 -0.1260 13 C -2.5286 -2.0903 1.2983 C.3 1 UNL1 -0.1227 14 C -3.0483 -1.2136 -1.3945 C.3 1 UNL1 -0.1140 15 C -3.9501 -1.7591 0.7914 C.3 1 UNL1 -0.1075 16 C -0.3725 -3.0088 0.6374 C.3 1 UNL1 -0.1177 17 C 0.2688 -3.9515 -0.3965 C.3 1 UNL1 -0.3167 18 C -5.0939 -0.1241 -0.5979 C.ar 1 UNL1 0.1188 19 C 1.7084 -4.2825 -0.0259 C.3 1 UNL1 -0.0195 20 C 3.7857 1.2421 -0.8107 C.3 1 UNL1 -0.2680 21 C 3.0296 0.1237 -0.1486 C.2 1 UNL1 0.0197 22 C 3.5350 -1.1173 -0.1396 C.2 1 UNL1 -0.1461 23 C 4.8635 -1.4600 -0.7751 C.3 1 UNL1 0.0759 24 C -5.8119 0.6077 0.3755 C.ar 1 UNL1 0.1466 25 C 4.8584 0.7171 -1.7605 C.2 1 UNL1 0.2387 26 C -5.6202 -0.1519 -1.8975 C.ar 1 UNL1 -0.2262 27 C 2.8337 -2.2497 0.5010 C.2 1 UNL1 0.6073 28 C 1.7607 0.5100 0.4774 C.ar 1 UNL1 -0.0707 29 C 5.9231 -1.6012 0.3301 C.3 1 UNL1 -0.4555 30 C 4.4638 2.0584 0.2696 C.2 1 UNL1 0.5959 31 C -6.9939 1.2753 0.0679 C.ar 1 UNL1 -0.1744 32 C -6.7986 0.5235 -2.2086 C.ar 1 UNL1 -0.1303 33 C 5.3446 1.6990 -2.7750 C.3 1 UNL1 -0.4636 34 C -7.4911 1.2321 -1.2322 C.ar 1 UNL1 -0.1695 35 C 0.7575 1.1147 -0.2805 C.ar 1 UNL1 -0.0896 36 C 1.5750 0.3074 1.8503 C.ar 1 UNL1 -0.0714 37 C -0.4083 1.5382 0.3604 C.ar 1 UNL1 -0.0704 38 C 0.3959 0.7167 2.4690 C.ar 1 UNL1 -0.1625 39 C -0.6009 1.3474 1.7305 C.ar 1 UNL1 -0.0789 40 C -4.3207 1.4503 1.9600 C.3 1 UNL1 -0.1935 41 C 4.5774 4.2590 1.1135 C.3 1 UNL1 -0.1691 42 H -1.0588 -2.0146 -1.7500 H 1 UNL1 0.1395 43 H -1.0992 -0.6777 -0.5636 H 1 UNL1 0.1224 44 H -2.0747 -1.1894 1.7638 H 1 UNL1 0.1217 45 H -2.5965 -2.8764 2.0801 H 1 UNL1 0.1380 46 H -3.5168 -2.0977 -1.8798 H 1 UNL1 0.1344 47 H -2.9564 -0.4029 -2.1531 H 1 UNL1 0.1527 48 H -4.5707 -1.3869 1.6367 H 1 UNL1 0.1650 49 H -4.4364 -2.6798 0.4013 H 1 UNL1 0.1354 50 H -0.4673 -3.5414 1.6093 H 1 UNL1 0.1405 51 H 0.2816 -2.1305 0.8258 H 1 UNL1 0.1250 52 H 0.2395 -3.4960 -1.4076 H 1 UNL1 0.1629 53 H -0.3372 -4.8758 -0.4782 H 1 UNL1 0.1642 54 H 1.8425 -4.5056 1.0472 H 1 UNL1 0.1489 55 H 2.1216 -5.1099 -0.6336 H 1 UNL1 0.1430 56 H 3.0745 1.8949 -1.3920 H 1 UNL1 0.2061 57 H 4.7705 -2.4315 -1.3461 H 1 UNL1 0.1784 58 H -5.1179 -0.7086 -2.6847 H 1 UNL1 0.1572 59 H 6.0193 -0.6708 0.9117 H 1 UNL1 0.1775 60 H 5.6709 -2.4060 1.0279 H 1 UNL1 0.1557 61 H 6.9093 -1.8162 -0.1010 H 1 UNL1 0.1664 62 H -7.5128 1.8253 0.8505 H 1 UNL1 0.1649 63 H -7.1803 0.4903 -3.2278 H 1 UNL1 0.1493 64 H 5.5730 2.6759 -2.3266 H 1 UNL1 0.1664 65 H 4.5953 1.8577 -3.5656 H 1 UNL1 0.1721 66 H 6.2633 1.3455 -3.2747 H 1 UNL1 0.1832 67 H -8.4118 1.7537 -1.4801 H 1 UNL1 0.1515 68 H 0.8754 1.2570 -1.3596 H 1 UNL1 0.1869 69 H 2.3631 -0.1755 2.4407 H 1 UNL1 0.1882 70 H 0.2588 0.5472 3.5376 H 1 UNL1 0.1691 71 H -1.5199 1.6936 2.2135 H 1 UNL1 0.1834 72 H -3.4259 1.0206 1.4949 H 1 UNL1 0.1431 73 H -4.4902 2.4651 1.5844 H 1 UNL1 0.1395 74 H -4.2567 1.4381 3.0526 H 1 UNL1 0.1365 75 H 4.1221 5.2116 0.8168 H 1 UNL1 0.1514 76 H 5.6700 4.3003 1.0530 H 1 UNL1 0.1424 77 H 4.2595 3.9604 2.1181 H 1 UNL1 0.1424 @BOND 1 65 33 1 2 66 33 1 3 63 32 1 4 33 64 1 5 33 25 1 6 58 26 1 7 32 26 ar 8 32 34 ar 9 47 14 1 10 26 18 ar 11 46 14 1 12 25 10 2 13 25 20 1 14 42 12 1 15 10 23 1 16 7 11 2 17 67 34 1 18 52 17 1 19 14 12 1 20 14 9 1 21 56 20 1 22 68 35 1 23 57 23 1 24 34 31 ar 25 12 43 1 26 12 8 1 27 20 21 1 28 20 30 1 29 23 22 1 30 23 29 1 31 55 19 1 32 18 9 1 33 18 24 ar 34 53 17 1 35 1 19 1 36 1 27 1 37 11 6 2 38 11 37 1 39 17 19 1 40 17 16 1 41 35 37 ar 42 35 28 ar 43 9 15 1 44 21 22 2 45 21 28 1 46 22 27 1 47 61 29 1 48 19 54 1 49 31 24 ar 50 31 62 1 51 3 30 1 52 3 41 1 53 8 16 1 54 8 13 1 55 30 5 2 56 29 59 1 57 29 60 1 58 37 39 ar 59 24 2 1 60 49 15 1 61 28 36 ar 62 27 4 2 63 16 51 1 64 16 50 1 65 15 13 1 66 15 48 1 67 75 41 1 68 76 41 1 69 41 77 1 70 13 44 1 71 13 45 1 72 72 40 1 73 73 40 1 74 2 40 1 75 39 71 1 76 39 38 ar 77 36 69 1 78 36 38 ar 79 40 74 1 80 38 70 1