@MOLECULE (1z)-1-{[4-(2-{[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl](methyl)amino}ethyl)phenyl](methyl)amino}-2-diazonio-3,3,3-trifluoro-1-propen-1-olate 40 41 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 F -10.5371 1.5623 -0.2997 F 1 UNL1 -0.2049 2 F -8.8045 2.1818 -1.3345 F 1 UNL1 -0.1801 3 F -9.3099 0.1297 -1.2485 F 1 UNL1 -0.1753 4 O 11.9567 1.9514 0.3660 O.2 1 UNL1 -0.6018 5 O 9.7576 2.8786 1.3165 O.3 1 UNL1 -0.2974 6 O -6.4447 0.5105 1.7640 O.2 1 UNL1 -0.4272 7 N 1.4059 -2.1266 0.6270 N.pl3 1 UNL1 0.2647 8 N 5.8521 -0.9261 -3.6637 N.1 1 UNL1 -0.2547 9 N -6.4541 0.4675 -0.5028 N.am 1 UNL1 -0.5624 10 N -9.0162 1.3513 1.9031 N.3 1 UNL1 0.3926 11 N -9.4690 1.5698 2.9079 N.3 1 UNL1 0.0040 12 C 5.5464 -0.1688 -1.2243 C.3 1 UNL1 -0.2513 13 C 2.3539 -5.8560 1.0068 C.1 1 UNL1 -0.7819 14 C 4.4225 -0.5458 -0.5319 C.1 1 UNL1 0.2054 15 C 3.4269 -0.8860 0.1164 C.1 1 UNL1 -0.3383 16 C 6.5349 0.5974 -0.6228 C.ar 1 UNL1 0.2812 17 C 2.4289 -1.1912 0.9732 C.3 1 UNL1 0.2897 18 C 2.6661 -7.0825 1.1052 C.1 1 UNL1 0.3229 19 C 2.0238 -4.6063 0.8946 C.1 1 UNL1 0.5149 20 C 5.7096 -0.5901 -2.5645 C.1 1 UNL1 0.1575 21 C 6.6419 1.1579 0.6787 C.ar 1 UNL1 -0.0492 22 C 7.7962 1.0531 -1.0971 C.ar 1 UNL1 -0.0402 23 C 0.2136 -1.7256 0.3476 C.1 1 UNL1 -0.1443 24 C 7.5343 1.8220 1.2818 C.ar 1 UNL1 -0.0690 25 C 8.7545 1.7061 -0.5898 C.ar 1 UNL1 -0.1175 26 C 1.7275 -3.3948 0.7757 C.1 1 UNL1 -0.5759 27 C -0.9556 -1.3425 0.0765 C.1 1 UNL1 0.1045 28 C 8.7404 2.1902 0.7093 C.ar 1 UNL1 0.0618 29 C -2.1727 -0.9353 -0.2104 C.3 1 UNL1 0.0459 30 C -3.4081 -1.6669 -0.4249 C.2 1 UNL1 -0.0251 31 C -2.7331 0.3885 -0.4150 C.2 1 UNL1 -0.0434 32 C -4.5626 -1.2972 -0.6825 C.2 1 UNL1 -0.1103 33 C -3.8830 0.7717 -0.6741 C.2 1 UNL1 -0.1075 34 C -5.1229 0.0334 -0.9227 C.3 1 UNL1 -0.0008 35 C 12.3401 1.1297 -0.3419 C.2 1 UNL1 0.6185 36 C 10.7381 3.3564 1.6975 C.3 1 UNL1 0.7952 37 C -6.3755 0.4431 -1.8379 C.3 1 UNL1 0.5120 38 C -7.0599 0.6717 0.7401 C.2 1 UNL1 0.6785 39 C -8.4675 1.0972 0.7367 C.3 1 UNL1 -0.4897 40 C -9.2601 1.2378 -0.5143 C.3 1 UNL1 0.5991 @BOND 1 8 20 3 2 20 12 1 3 37 34 1 4 37 9 1 5 2 40 1 6 3 40 1 7 12 16 1 8 12 14 1 9 22 16 ar 10 22 25 ar 11 34 32 1 12 34 33 1 13 34 9 1 14 32 30 2 15 33 31 2 16 16 21 ar 17 25 28 ar 18 14 15 3 19 40 1 1 20 40 39 1 21 9 38 am 22 30 29 1 23 31 29 1 24 35 4 2 25 29 27 1 26 27 23 3 27 15 17 1 28 23 7 1 29 7 26 1 30 7 17 1 31 21 24 ar 32 28 24 ar 33 28 5 1 34 39 38 1 35 39 10 1 36 38 6 2 37 26 19 3 38 19 13 1 39 13 18 3 40 5 36 1 41 10 11 1