@MOLECULE 3,3'-(4,4'-bipyridinium-1,1'-diyl)dipropane-1-sulfonate 46 47 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S -5.9579 -1.2608 -0.6149 S.3 1 UNL1 2.4357 2 S 5.9600 -1.2522 0.6253 S.3 1 UNL1 2.4361 3 O -4.8640 -1.7953 0.4349 O.3 1 UNL1 -0.9043 4 O 4.8666 -1.7996 -0.4177 O.3 1 UNL1 -0.9053 5 O -6.9996 -2.2454 -0.7808 O.3 1 UNL1 -0.9056 6 O -5.2735 -0.7068 -1.7623 O.3 1 UNL1 -0.9382 7 O 7.0025 -2.2345 0.7993 O.3 1 UNL1 -0.9052 8 O 5.2780 -0.6855 1.7678 O.3 1 UNL1 -0.9386 9 N -3.2955 1.0366 1.1587 N.pl3 1 UNL1 -0.1503 10 N 3.2918 1.0173 -1.1706 N.pl3 1 UNL1 -0.1504 11 C -4.6905 1.0259 1.6508 C.3 1 UNL1 -0.1172 12 C 4.6855 1.0003 -1.6662 C.3 1 UNL1 -0.1176 13 C -5.6963 1.2740 0.5059 C.3 1 UNL1 -0.2655 14 C 5.6907 1.2681 -0.5254 C.3 1 UNL1 -0.2661 15 C -0.6946 1.0437 0.2331 C.3 1 UNL1 0.0339 16 C 0.6945 1.0398 -0.2369 C.3 1 UNL1 0.0344 17 C -6.6680 0.1133 0.3169 C.3 1 UNL1 -0.5972 18 C 6.6674 0.1145 -0.3198 C.3 1 UNL1 -0.5973 19 C -2.5394 2.1863 1.3013 C.2 1 UNL1 -0.0275 20 C 2.8064 -0.0836 -0.5827 C.2 1 UNL1 -0.0764 21 C -2.8152 -0.0661 0.5699 C.2 1 UNL1 -0.0763 22 C 2.5456 2.1746 -1.3024 C.2 1 UNL1 -0.0273 23 C -1.2373 2.1980 0.8568 C.2 1 UNL1 -0.2347 24 C 1.4869 -0.0808 -0.0951 C.2 1 UNL1 -0.2308 25 C -1.4949 -0.0704 0.0847 C.2 1 UNL1 -0.2308 26 C 1.2453 2.1942 -0.8535 C.2 1 UNL1 -0.2348 27 H -4.8162 1.7841 2.4512 H 1 UNL1 0.1388 28 H -4.8750 0.0312 2.1363 H 1 UNL1 0.1929 29 H 4.8081 1.7469 -2.4786 H 1 UNL1 0.1391 30 H 4.8711 -0.0017 -2.1362 H 1 UNL1 0.1934 31 H -5.1599 1.4941 -0.4471 H 1 UNL1 0.1804 32 H -6.2680 2.2006 0.7169 H 1 UNL1 0.1429 33 H 5.1530 1.4981 0.4246 H 1 UNL1 0.1803 34 H 6.2585 2.1941 -0.7488 H 1 UNL1 0.1429 35 H -7.0422 -0.2578 1.2891 H 1 UNL1 0.1757 36 H -7.5742 0.4612 -0.2174 H 1 UNL1 0.1759 37 H 7.0482 -0.2653 -1.2860 H 1 UNL1 0.1756 38 H 7.5690 0.4742 0.2146 H 1 UNL1 0.1760 39 H -2.9993 3.0556 1.7751 H 1 UNL1 0.1687 40 H 3.9018 -1.3523 -0.3882 H 1 UNL1 0.4398 41 H -3.9007 -1.3469 0.3930 H 1 UNL1 0.4394 42 H 3.0125 3.0438 -1.7697 H 1 UNL1 0.1688 43 H -0.6194 3.0847 0.9890 H 1 UNL1 0.1774 44 H 1.1280 -0.9861 0.3974 H 1 UNL1 0.1860 45 H -1.1415 -0.9759 -0.4113 H 1 UNL1 0.1860 46 H 0.6350 3.0867 -0.9755 H 1 UNL1 0.1772 @BOND 1 29 12 1 2 30 12 1 3 42 22 1 4 6 1 1 5 12 10 1 6 12 14 1 7 22 10 1 8 22 26 2 9 37 18 1 10 10 20 1 11 46 26 1 12 26 16 1 13 5 1 1 14 34 14 1 15 1 17 1 16 1 3 1 17 20 24 2 18 14 18 1 19 14 33 1 20 31 13 1 21 4 40 1 22 4 2 1 23 45 25 1 24 18 38 1 25 18 2 1 26 16 24 1 27 16 15 1 28 36 17 1 29 24 44 1 30 25 15 1 31 25 21 2 32 15 23 1 33 17 13 1 34 17 35 1 35 41 3 1 36 13 32 1 37 13 11 1 38 21 9 1 39 2 7 1 40 2 8 1 41 23 43 1 42 23 19 2 43 9 19 1 44 9 11 1 45 19 39 1 46 11 28 1 47 11 27 1