@MOLECULE (1r)-4-(3-phenoxyphenyl)-1-phosphono-1-butanesulfonic acid 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.5234 -0.4939 0.9875 C.ar 1 UNL1111111111 -0.2577 2 C -6.1932 -1.5947 1.5162 C.ar 1 UNL1111111111 -0.0893 3 C -6.8075 -2.5190 0.6719 C.ar 1 UNL1111111111 -0.2002 4 C -6.7623 -2.3472 -0.7126 C.ar 1 UNL1111111111 -0.0958 5 C -6.0964 -1.2581 -1.2656 C.ar 1 UNL1111111111 -0.2233 6 C -5.4849 -0.3490 -0.3980 C.ar 1 UNL1111111111 0.2295 7 O -4.9398 0.7454 -1.0264 O.3 1 UNL1111111111 -0.3214 8 C -3.8060 1.3025 -0.4865 C.ar 1 UNL1111111111 0.2435 9 C -2.7861 0.5469 0.0878 C.ar 1 UNL1111111111 -0.2988 10 C -3.7122 2.6855 -0.6592 C.ar 1 UNL1111111111 -0.2386 11 C -2.5506 3.3209 -0.2314 C.ar 1 UNL1111111111 -0.0837 12 C -1.5184 2.5898 0.3539 C.ar 1 UNL1111111111 -0.2341 13 C -1.6308 1.2050 0.5091 C.ar 1 UNL1111111111 0.0668 14 C -0.5000 0.4278 1.1098 C.3 1 UNL1111111111 -0.2920 15 C 0.6244 0.2778 0.0719 C.3 1 UNL1111111111 -0.2676 16 C 1.8081 -0.4924 0.6800 C.3 1 UNL1111111111 -0.2413 17 C 3.0628 -0.3479 -0.2273 C.3 1 UNL1111111111 -0.3711 18 P 4.1542 -1.8753 -0.2089 P.3 1 UNL1111111111 0.3278 19 O 4.7455 -1.6764 -1.6895 O.3 1 UNL1111111111 -0.4618 20 O 5.4097 -1.6904 0.7461 O.3 1 UNL1111111111 -0.3683 21 O 3.5209 -3.1602 0.0517 O.2 1 UNL1111111111 -0.2854 22 S 3.8403 1.2574 0.0975 S.O2 1 UNL1111111111 2.4038 23 O 3.6554 2.0981 -1.0565 O.2 1 UNL1111111111 -0.9196 24 O 3.5187 1.7272 1.4127 O.2 1 UNL1111111111 -0.8679 25 O 5.4799 0.9301 0.0939 O.3 1 UNL1111111111 -0.8654 26 H -5.0507 0.2385 1.6368 H 1 UNL1111111111 0.1714 27 H -6.2391 -1.7299 2.5962 H 1 UNL1111111111 0.1507 28 H -7.3261 -3.3765 1.0932 H 1 UNL1111111111 0.1528 29 H -7.2489 -3.0711 -1.3655 H 1 UNL1111111111 0.1510 30 H -6.0483 -1.1042 -2.3405 H 1 UNL1111111111 0.1734 31 H -2.8875 -0.5297 0.1917 H 1 UNL1111111111 0.1733 32 H -4.5296 3.2362 -1.1171 H 1 UNL1111111111 0.1762 33 H -2.4492 4.3993 -0.3535 H 1 UNL1111111111 0.1537 34 H -0.6165 3.0993 0.6881 H 1 UNL1111111111 0.1625 35 H -0.1170 0.9441 2.0160 H 1 UNL1111111111 0.1594 36 H -0.8356 -0.5681 1.4596 H 1 UNL1111111111 0.1493 37 H 0.2415 -0.2520 -0.8224 H 1 UNL1111111111 0.1463 38 H 0.9228 1.2826 -0.2844 H 1 UNL1111111111 0.1493 39 H 2.0055 -0.1389 1.7187 H 1 UNL1111111111 0.1707 40 H 1.4872 -1.5524 0.8189 H 1 UNL1111111111 0.1715 41 H 2.6947 -0.3140 -1.3181 H 1 UNL1111111111 0.2269 42 H 5.2942 -2.4868 -1.9563 H 1 UNL1111111111 0.3361 43 H 5.8563 -0.7782 0.5837 H 1 UNL1111111111 0.3406 44 H 6.0158 1.4221 -0.5450 H 1 UNL1111111111 0.3968 @BOND 1 1 2 ar 2 1 6 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 1 14 8 9 ar 15 8 10 ar 16 9 13 ar 17 9 31 1 18 10 11 ar 19 10 32 1 20 11 12 ar 21 11 33 1 22 12 13 ar 23 12 34 1 24 13 14 1 25 14 15 1 26 14 35 1 27 14 36 1 28 15 16 1 29 15 37 1 30 15 38 1 31 16 17 1 32 16 39 1 33 16 40 1 34 17 18 1 35 17 22 1 36 17 41 1 37 18 19 1 38 18 20 1 39 18 21 2 40 19 42 1 41 20 43 1 42 22 23 2 43 22 24 2 44 22 25 1 45 25 44 1