REMARK Name = BDB009890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.163 -0.977 -0.715 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.765 0.167 -0.473 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.291 -0.172 -0.441 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.647 -1.318 -1.388 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.744 -2.539 -1.179 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.136 -3.588 -2.248 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.295 -2.108 -1.415 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.449 -2.798 -2.112 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 -3.167 1.052 -0.719 0.00 0.00 -0.038 A ATOM 10 C LIG 1 -3.972 1.580 0.305 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -4.765 2.709 0.079 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -5.736 3.337 1.353 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -4.772 3.332 -1.164 0.00 0.00 +0.058 A ATOM 14 C LIG 1 -3.978 2.813 -2.176 0.00 0.00 +0.125 A ATOM 15 F LIG 1 -3.971 3.407 -3.376 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -3.180 1.689 -1.969 0.00 0.00 +0.042 A ENDBRANCH 3 9 BRANCH 2 17 ATOM 17 C LIG 1 -0.443 0.947 0.803 0.00 0.00 -0.026 A ATOM 18 C LIG 1 -0.393 0.305 2.054 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -0.120 1.028 3.217 0.00 0.00 +0.020 A ATOM 20 C LIG 1 0.092 2.402 3.143 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 0.440 3.290 4.574 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 0.025 3.060 1.918 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -0.246 2.337 0.753 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 24 ATOM 24 C LIG 1 1.652 -0.739 -0.856 0.00 0.00 +0.097 C BRANCH 24 26 ATOM 25 C LIG 1 2.028 1.529 -2.126 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.022 0.007 -2.163 0.00 0.00 +0.021 C ENDBRANCH 24 26 BRANCH 24 27 ATOM 27 C LIG 1 2.342 -0.249 0.418 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 S LIG 1 4.103 -0.517 0.406 0.00 0.00 -0.026 S ATOM 29 O LIG 1 4.370 -1.935 0.285 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 4.722 0.449 -0.479 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 4.572 -0.089 2.116 0.00 0.00 +0.131 C ATOM 32 C LIG 1 5.957 0.479 2.257 0.00 0.00 +0.028 C ATOM 33 C LIG 1 4.756 1.382 2.371 0.00 0.00 +0.028 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 5 34 ATOM 34 C LIG 1 -1.906 -3.189 0.216 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 -0.653 -3.848 0.733 0.00 0.00 +0.306 C ATOM 36 O LIG 1 0.138 -3.344 1.515 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -0.462 -5.078 0.230 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 0.422 -5.351 0.553 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 10