@MOLECULE 2-[(3,4-dichlorobenzyl)sulfanyl]-4-(4-hydroxy-1-butyn-1-yl)benzoic acid 38 39 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8024 -0.5549 -0.0834 C.ar 1 UNL1111 0.1037 2 C 4.2560 -1.8501 -0.3652 C.ar 1 UNL1111 -0.1845 3 C 3.3625 -2.9137 -0.3182 C.ar 1 UNL1111 -0.0608 4 C 2.0227 -2.6943 0.0122 C.ar 1 UNL1111 -0.1475 5 C 1.5620 -1.4007 0.2785 C.ar 1 UNL1111 -0.0229 6 C 2.4558 -0.3338 0.2371 C.ar 1 UNL1111 -0.2068 7 C 4.6915 0.5346 -0.1209 C.1 1 UNL1111 -0.1563 8 C 5.4500 1.4819 -0.1498 C.1 1 UNL1111 -0.0215 9 C 6.3336 2.6029 -0.1802 C.3 1 UNL1111 -0.2723 10 S -0.1515 -1.1869 0.6667 S.3 1 UNL1111 0.1148 11 C -0.4616 0.6001 0.3385 C.3 1 UNL1111 -0.3516 12 C -1.9382 0.7614 0.4092 C.ar 1 UNL1111 0.0264 13 C -2.5636 0.9483 1.6476 C.ar 1 UNL1111 -0.1490 14 C -3.9451 1.1025 1.7259 C.ar 1 UNL1111 -0.1423 15 C -4.6964 1.0742 0.5556 C.ar 1 UNL1111 -0.0233 16 C -4.0789 0.8888 -0.6738 C.ar 1 UNL1111 -0.0104 17 C -2.7016 0.7280 -0.7616 C.ar 1 UNL1111 -0.1638 18 CL -4.9931 0.8538 -2.1087 Cl 1 UNL1111 -0.0367 19 CL -6.3825 1.2703 0.6637 Cl 1 UNL1111 -0.0358 20 C 1.1342 -3.8700 0.0780 C.2 1 UNL1111 0.6382 21 O 0.3699 -4.2052 0.9426 O.2 1 UNL1111 -0.4705 22 O 1.3121 -4.6483 -1.0263 O.3 1 UNL1111 -0.5543 23 C 5.5421 3.9206 -0.0865 C.3 1 UNL1111 0.0187 24 O 6.5468 4.9215 -0.0623 O.3 1 UNL1111 -0.5524 25 H 5.3015 -2.0161 -0.6204 H 1 UNL1111 0.1695 26 H 3.7053 -3.9269 -0.5467 H 1 UNL1111 0.1727 27 H 2.1426 0.6858 0.4582 H 1 UNL1111 0.1655 28 H 7.0788 2.5629 0.6538 H 1 UNL1111 0.1877 29 H 6.9597 2.6122 -1.1065 H 1 UNL1111 0.1849 30 H 0.0564 1.2301 1.0880 H 1 UNL1111 0.1702 31 H -0.0542 0.8917 -0.6495 H 1 UNL1111 0.1726 32 H -1.9685 0.9665 2.5622 H 1 UNL1111 0.1705 33 H -4.4278 1.2414 2.6952 H 1 UNL1111 0.1770 34 H -2.2213 0.5712 -1.7296 H 1 UNL1111 0.1820 35 H 0.7321 -5.4500 -1.0346 H 1 UNL1111 0.3537 36 H 4.8934 4.0740 -0.9664 H 1 UNL1111 0.1192 37 H 4.9472 3.9778 0.8417 H 1 UNL1111 0.1194 38 H 6.1454 5.8094 -0.0105 H 1 UNL1111 0.3160 @BOND 1 1 2 ar 2 1 7 1 3 2 25 1 4 3 2 ar 5 3 26 1 6 4 3 ar 7 5 4 ar 8 5 6 ar 9 6 1 ar 10 6 27 1 11 7 8 3 12 8 9 1 13 9 23 1 14 9 28 1 15 9 29 1 16 10 5 1 17 10 11 1 18 11 30 1 19 11 31 1 20 12 11 1 21 13 12 ar 22 13 32 1 23 14 13 ar 24 14 33 1 25 15 14 ar 26 15 16 ar 27 16 17 ar 28 17 12 ar 29 17 34 1 30 18 16 1 31 19 15 1 32 20 4 1 33 21 20 2 34 22 20 1 35 22 35 1 36 23 24 1 37 23 36 1 38 23 37 1 39 24 38 1