REMARK Name = BDB009717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.235 -0.125 0.364 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.406 0.705 -0.030 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.771 0.075 0.383 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.826 -1.460 0.283 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.584 -2.144 -0.305 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.485 -2.022 -1.837 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.319 -1.517 0.303 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.616 -2.247 0.639 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.352 2.146 0.502 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.339 2.422 1.881 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.318 3.740 2.344 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.315 4.793 1.434 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.288 6.416 2.005 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.335 4.542 0.065 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.355 3.224 -0.400 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.947 0.738 -0.336 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.799 1.599 0.377 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.862 2.237 -0.265 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.885 3.295 0.627 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.097 2.027 -1.620 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.261 1.175 -2.339 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.193 0.537 -1.703 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.122 0.516 0.421 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 1.777 -0.554 2.737 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.722 0.670 1.839 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.135 0.013 -0.650 0.00 0.00 +0.128 C BRANCH 26 27 ATOM 27 N LIG 1 2.787 -1.241 -0.282 0.00 0.00 -0.188 NA ATOM 28 H LIG 1 2.182 -1.978 0.109 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 S LIG 1 4.034 -1.825 -1.228 0.00 0.00 +0.058 S ATOM 30 O LIG 1 3.811 -1.376 -2.585 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 4.195 -3.224 -0.903 0.00 0.00 -0.153 OA BRANCH 29 32 ATOM 32 C LIG 1 5.426 -0.958 -0.555 0.00 0.00 +0.105 A ATOM 33 C LIG 1 6.104 -0.011 -1.328 0.00 0.00 +0.028 A ATOM 34 C LIG 1 7.195 0.664 -0.781 0.00 0.00 +0.002 A ATOM 35 C LIG 1 7.605 0.389 0.526 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.928 -0.563 1.291 0.00 0.00 +0.002 A ATOM 37 C LIG 1 5.836 -1.242 0.752 0.00 0.00 +0.028 A ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 38 ATOM 38 C LIG 1 -1.571 -3.657 0.079 0.00 0.00 +0.136 C BRANCH 38 39 ATOM 39 C LIG 1 -2.730 -4.493 -0.415 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -3.692 -4.085 -1.044 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -2.598 -5.796 -0.072 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -1.776 -5.998 0.416 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 11