@MOLECULE 1,1'-[(2,3-dihydroxy-1,4-dioxo-1,4-butanediyl)bis(oxy)]bis(2,5-dioxo-3-pyrrolidinesulfonic acid) 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.4770 -2.7190 0.2885 S.O2 1 UNL1111111111 2.4253 2 S 2.6353 -2.4613 -0.2650 S.O2 1 UNL1111111111 2.4491 3 O -2.0685 2.1074 -0.5661 O.3 1 UNL1111111111 -0.1288 4 O 1.8294 2.3284 0.5680 O.3 1 UNL1111111111 -0.1181 5 O -1.2390 -3.2172 -0.6059 O.3 1 UNL1111111111 -0.8546 6 O 3.7073 -3.5315 0.3934 O.3 1 UNL1111111111 -0.8495 7 O -0.8929 -0.3303 -1.3136 O.2 1 UNL1111111111 -0.4025 8 O 0.8637 -0.1865 1.2765 O.2 1 UNL1111111111 -0.3342 9 O -4.7088 1.6255 0.3186 O.2 1 UNL1111111111 -0.4032 10 O 4.5236 2.0805 -0.2807 O.2 1 UNL1111111111 -0.3876 11 O -3.5098 -3.7186 0.2800 O.2 1 UNL1111111111 -0.8830 12 O -2.0146 -2.1518 1.5192 O.2 1 UNL1111111111 -0.8737 13 O 3.0170 -2.1996 -1.6131 O.2 1 UNL1111111111 -0.8384 14 O 1.3446 -3.0008 0.0756 O.2 1 UNL1111111111 -0.9281 15 O -0.0284 3.8781 1.7663 O.3 1 UNL1111111111 -0.4733 16 O -0.3891 3.7917 -1.8206 O.3 1 UNL1111111111 -0.4700 17 O -1.6047 1.6324 1.6202 O.2 1 UNL1111111111 -0.3462 18 O 1.4013 1.7037 -1.5827 O.2 1 UNL1111111111 -0.3663 19 N -2.7421 0.9228 -0.6955 N.am 1 UNL1111111111 -0.4310 20 N 2.6187 1.2203 0.7318 N.am 1 UNL1111111111 -0.4189 21 C -3.0571 -1.3935 -0.8162 C.3 1 UNL1111111111 -0.5245 22 C 3.1025 -1.0819 0.7832 C.3 1 UNL1111111111 -0.5200 23 C -4.3486 -0.7304 -0.3000 C.3 1 UNL1111111111 -0.3327 24 C 4.3294 -0.3129 0.2486 C.3 1 UNL1111111111 -0.3394 25 C -2.0334 -0.2859 -0.9598 C.2 1 UNL1111111111 0.5862 26 C 1.9991 -0.0417 0.9439 C.2 1 UNL1111111111 0.5410 27 C -4.0348 0.7455 -0.1257 C.2 1 UNL1111111111 0.5834 28 C 3.9150 1.1449 0.1396 C.2 1 UNL1111111111 0.5781 29 C -0.6947 3.6417 0.5658 C.3 1 UNL1111111111 0.0233 30 C 0.3038 3.6687 -0.6176 C.3 1 UNL1111111111 0.0239 31 C -1.4791 2.3432 0.6734 C.2 1 UNL1111111111 0.4068 32 C 1.2101 2.4515 -0.6746 C.2 1 UNL1111111111 0.4132 33 H -3.2240 -1.8575 -1.8225 H 1 UNL1111111111 0.2164 34 H 3.3302 -1.4923 1.8076 H 1 UNL1111111111 0.2245 35 H -5.1891 -0.8573 -1.0151 H 1 UNL1111111111 0.1923 36 H -4.7292 -1.1482 0.6580 H 1 UNL1111111111 0.2042 37 H 4.6896 -0.6608 -0.7499 H 1 UNL1111111111 0.2164 38 H 5.2088 -0.4184 0.9171 H 1 UNL1111111111 0.1922 39 H -1.4020 4.5147 0.4784 H 1 UNL1111111111 0.2130 40 H 0.9223 4.6083 -0.5694 H 1 UNL1111111111 0.2114 41 H -0.3035 -3.0809 -0.3007 H 1 UNL1111111111 0.4527 42 H 3.4568 -4.4643 0.4428 H 1 UNL1111111111 0.4002 43 H 0.4980 3.0840 2.0428 H 1 UNL1111111111 0.3348 44 H -0.8578 2.9436 -2.0391 H 1 UNL1111111111 0.3360 @BOND 1 1 5 1 2 1 11 2 3 1 12 2 4 1 21 1 5 2 6 1 6 2 13 2 7 2 14 2 8 2 22 1 9 3 19 1 10 3 31 1 11 4 20 1 12 4 32 1 13 5 41 1 14 6 42 1 15 7 25 2 16 8 26 2 17 9 27 2 18 10 28 2 19 15 29 1 20 15 43 1 21 16 30 1 22 16 44 1 23 17 31 2 24 18 32 2 25 19 25 am 26 19 27 am 27 20 26 am 28 20 28 am 29 21 23 1 30 21 25 1 31 21 33 1 32 22 24 1 33 22 26 1 34 22 34 1 35 23 27 1 36 23 35 1 37 23 36 1 38 24 28 1 39 24 37 1 40 24 38 1 41 29 30 1 42 29 31 1 43 29 39 1 44 30 32 1 45 30 40 1