@MOLECULE coumaphos 38 39 0 0 0 SMALL GASTEIGER @ATOM 1 CL -5.9617 -0.1560 -0.1545 Cl 1 UNL111111111 -0.0157 2 S 3.0299 0.0372 -2.2728 S.2 1 UNL111111111 -0.0405 3 P 3.1463 0.2597 -0.4186 P.3 1 UNL111111111 0.2592 4 O 1.9956 -0.3573 0.5691 O.3 1 UNL111111111 -0.3753 5 O -2.3294 1.3600 -0.2592 O.2 1 UNL111111111 -0.3633 6 O 4.3447 -0.2903 0.4970 O.3 1 UNL111111111 -0.2573 7 O 3.2273 1.7926 -0.0153 O.3 1 UNL111111111 -0.2340 8 O -4.2758 2.2824 -0.5799 O.2 1 UNL111111111 -0.3808 9 C -2.0872 -0.9840 0.2931 C.ar 1 UNL111111111 -0.2846 10 C -1.5569 0.2928 0.0256 C.ar 1 UNL111111111 0.3533 11 C -3.5161 -1.1510 0.2446 C.ar 1 UNL111111111 0.2083 12 C 0.6766 -0.4835 0.3421 C.ar 1 UNL111111111 0.4073 13 C -0.1842 0.5667 0.0382 C.ar 1 UNL111111111 -0.3782 14 C -1.1733 -2.0191 0.5826 C.ar 1 UNL111111111 -0.0033 15 C 0.1820 -1.7903 0.6066 C.ar 1 UNL111111111 -0.3165 16 C -4.2713 -0.0631 -0.0565 C.ar 1 UNL111111111 -0.2973 17 C -4.1521 -2.4671 0.5076 C.3 1 UNL111111111 -0.4673 18 C -3.7294 1.2492 -0.3183 C.ar 1 UNL111111111 0.5897 19 C 4.5128 -1.6684 0.8933 C.3 1 UNL111111111 0.0104 20 C 3.3383 2.3250 1.3249 C.3 1 UNL111111111 0.0023 21 C 5.3832 -2.4113 -0.1120 C.3 1 UNL111111111 -0.4814 22 C 1.9634 2.7943 1.7820 C.3 1 UNL111111111 -0.4741 23 H 0.1615 1.5759 -0.1836 H 1 UNL111111111 0.2076 24 H -1.5531 -3.0231 0.7860 H 1 UNL111111111 0.1491 25 H 0.8894 -2.5847 0.8242 H 1 UNL111111111 0.1724 26 H -4.6993 -2.8298 -0.3809 H 1 UNL111111111 0.1825 27 H -4.8923 -2.4025 1.3250 H 1 UNL111111111 0.1818 28 H -3.4447 -3.2578 0.7878 H 1 UNL111111111 0.1610 29 H 3.5795 -2.2141 1.1222 H 1 UNL111111111 0.1335 30 H 5.0572 -1.4885 1.8513 H 1 UNL111111111 0.1350 31 H 4.0217 3.1809 1.1168 H 1 UNL111111111 0.1337 32 H 3.8178 1.6635 2.0678 H 1 UNL111111111 0.1318 33 H 6.1821 -1.7646 -0.5031 H 1 UNL111111111 0.1657 34 H 5.8623 -3.2800 0.3527 H 1 UNL111111111 0.1482 35 H 4.8128 -2.7755 -0.9760 H 1 UNL111111111 0.1603 36 H 1.3209 1.9559 2.0845 H 1 UNL111111111 0.1631 37 H 1.4370 3.3333 0.9815 H 1 UNL111111111 0.1641 38 H 2.0451 3.4713 2.6395 H 1 UNL111111111 0.1494 @BOND 1 1 16 1 2 2 3 2 3 3 4 1 4 3 6 1 5 3 7 1 6 4 12 1 7 5 10 ar 8 5 18 ar 9 6 19 1 10 7 20 1 11 8 18 2 12 9 10 ar 13 9 11 ar 14 9 14 ar 15 10 13 ar 16 11 16 ar 17 11 17 1 18 12 13 ar 19 12 15 ar 20 13 23 1 21 14 15 ar 22 14 24 1 23 15 25 1 24 16 18 ar 25 17 26 1 26 17 27 1 27 17 28 1 28 19 21 1 29 19 29 1 30 19 30 1 31 20 22 1 32 20 31 1 33 20 32 1 34 21 33 1 35 21 34 1 36 21 35 1 37 22 36 1 38 22 37 1 39 22 38 1