@MOLECULE 3-[(e)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]-2-pyridinyl}diazenyl]-7-nitro-1,5-naphthalenedisulfonic acid 39 41 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 1.9939 3.2466 1.1555 S.3 1 UNL1 2.2711 2 S 2.5264 -3.4909 0.0562 S.3 1 UNL1 2.2549 3 C -4.2150 0.1423 -0.3450 C.3 1 UNL1 -0.2903 4 C 2.7083 1.6974 0.7276 C.ar 1 UNL1 -0.4914 5 C 2.5358 -0.7538 0.4310 C.ar 1 UNL1 -0.0701 6 C 1.7804 -1.9637 0.5141 C.ar 1 UNL1 -0.4155 7 C -3.7482 -0.6028 0.8405 C.2 1 UNL1 0.3142 8 N 5.9751 0.4486 -0.7468 N.pl3 1 UNL1 0.6554 9 C 1.9515 0.4933 0.8551 C.ar 1 UNL1 0.0670 10 C -5.6380 0.3764 -0.4186 C.2 1 UNL1 -0.3871 11 N -4.4768 -1.1068 1.7783 N.2 1 UNL1 -0.2883 12 C 4.6262 0.4320 -0.2176 C.ar 1 UNL1 -0.2034 13 P -0.5581 0.2262 -2.2678 P.3 1 UNL1 0.3752 14 C 3.9453 1.5658 0.2218 C.ar 1 UNL1 0.1987 15 C -6.5108 -0.1892 0.6200 C.2 1 UNL1 0.5655 16 C 3.8313 -0.6582 -0.0709 C.ar 1 UNL1 0.2389 17 N -2.3349 -0.8340 0.7444 N.pl3 1 UNL1 -0.1781 18 C -5.8686 -0.9502 1.7045 C.2 1 UNL1 -0.5200 19 N -1.5648 -0.5821 1.6850 N.pl3 1 UNL1 -0.0275 20 C -3.2935 0.5012 -1.2352 C.3 1 UNL1 0.5027 21 C 0.5110 -1.8323 0.9312 C.ar 1 UNL1 0.1257 22 O 1.6536 -4.2957 -0.7417 O.3 1 UNL1 -0.8035 23 O 3.8774 -3.1565 -0.3060 O.3 1 UNL1 -0.8472 24 O 0.7405 2.9697 1.7994 O.3 1 UNL1 -0.8471 25 O 2.1594 4.1782 0.0814 O.3 1 UNL1 -0.8172 26 C -0.1842 -0.6848 1.3214 C.ar 1 UNL1 0.0269 27 O 6.2592 -0.3613 -1.6039 O.2 1 UNL1 -0.3401 28 C 0.6406 0.4024 1.3055 C.ar 1 UNL1 0.1183 29 O -2.4346 0.8337 -1.9532 O.3 1 UNL1 -0.1242 30 O 6.7334 1.2867 -0.2936 O.2 1 UNL1 -0.3789 31 O -0.9100 -1.0693 -2.7579 O.3 1 UNL1 -0.1859 32 C -6.2208 1.0948 -1.3819 C.1 1 UNL1 0.5261 33 O 2.5928 -4.2515 1.5204 O.3 1 UNL1 -0.3356 34 O 3.0191 3.7634 2.3407 O.3 1 UNL1 -0.3329 35 O -0.0378 0.6225 -0.9395 O.3 1 UNL1 -0.2384 36 O -0.2509 1.5014 -2.9615 O.2 1 UNL1 -0.0742 37 O -6.7281 1.7101 -2.2133 O.2 1 UNL1 -0.1604 38 O -7.7138 -0.0320 0.5906 O.2 1 UNL1 -0.5083 39 C -6.6129 -1.5106 2.6826 C.2 1 UNL1 0.6248 @BOND 1 36 13 2 2 31 13 1 3 13 29 1 4 13 35 1 5 37 32 2 6 29 20 1 7 27 8 2 8 32 10 2 9 20 3 1 10 8 30 2 11 8 12 1 12 22 2 1 13 10 3 1 14 10 15 1 15 3 7 1 16 23 2 1 17 12 16 ar 18 12 14 ar 19 16 5 ar 20 2 6 1 21 2 33 1 22 25 1 1 23 14 4 ar 24 5 6 ar 25 5 9 ar 26 6 21 ar 27 38 15 2 28 15 18 1 29 4 9 ar 30 4 1 1 31 17 7 1 32 17 19 1 33 7 11 2 34 9 28 ar 35 21 26 ar 36 1 24 1 37 1 34 1 38 28 26 ar 39 26 19 1 40 18 11 1 41 18 39 2