REMARK Name = BDB009838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.349 1.873 2.264 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -0.750 2.358 0.927 0.00 0.00 +0.055 C ATOM 3 C LIG 1 0.656 1.773 0.714 0.00 0.00 +0.223 C ATOM 4 O LIG 1 1.656 2.463 0.902 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 0.745 0.429 0.346 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -0.501 -0.335 0.073 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -1.482 0.517 -0.785 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -1.666 1.957 -0.252 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.302 -1.742 -0.500 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.051 -1.963 -1.842 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.226 -3.261 -2.331 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.050 -4.351 -1.485 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.267 -5.947 -2.088 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.299 -4.156 -0.152 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.473 -2.860 0.338 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -2.841 -0.130 -1.034 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.315 -0.260 -2.350 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.553 -0.852 -2.603 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.109 -1.006 -4.224 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.340 -1.318 -1.555 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.887 -1.188 -0.243 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.648 -0.597 0.016 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 2.086 -0.214 0.245 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 2.736 -0.001 -1.111 0.00 0.00 +0.011 C ATOM 25 C LIG 1 3.476 1.268 -1.473 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.205 0.923 -2.188 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 3.016 0.108 1.425 0.00 0.00 +0.198 C BRANCH 27 28 ATOM 28 S LIG 1 4.214 -1.168 1.758 0.00 0.00 +0.064 S ATOM 29 O LIG 1 4.937 -1.441 0.525 0.00 0.00 -0.166 OA ATOM 30 O LIG 1 4.960 -0.729 2.930 0.00 0.00 -0.166 OA BRANCH 28 31 ATOM 31 C LIG 1 3.172 -2.590 2.206 0.00 0.00 +0.522 C ATOM 32 F LIG 1 2.023 -2.202 2.833 0.00 0.00 -0.150 F ATOM 33 F LIG 1 3.795 -3.464 3.043 0.00 0.00 -0.150 F ATOM 34 F LIG 1 2.780 -3.309 1.117 0.00 0.00 -0.150 F ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 35 ATOM 35 C LIG 1 -0.656 3.912 0.930 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 0.145 4.518 2.061 0.00 0.00 +0.306 C ATOM 37 O LIG 1 0.252 4.101 3.201 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 0.717 5.685 1.702 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 1.222 5.953 2.498 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 10