REMARK Name = BDB017938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.061 -0.438 0.676 0.00 0.00 -0.007 A ATOM 2 C LIG 1 2.216 0.075 -0.325 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.850 0.111 -0.086 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.211 0.600 -0.961 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.420 0.417 -0.306 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.227 -0.131 1.055 0.00 0.00 +0.194 C ATOM 7 O LIG 1 0.008 1.054 -2.068 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.267 -0.342 1.085 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.079 -0.842 2.079 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.563 -1.268 3.238 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.462 -0.890 1.882 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.958 -1.448 1.340 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.604 -1.684 2.568 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.247 -2.899 2.828 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.237 -3.907 1.870 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.040 -5.394 2.186 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.572 -3.720 0.664 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.927 -2.506 0.408 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -1.391 0.885 2.055 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -2.603 1.608 2.116 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 4.584 -0.476 0.515 0.00 0.00 +0.134 C BRANCH 21 22 ATOM 22 C LIG 1 5.065 0.848 1.103 0.00 0.00 +0.099 A ATOM 23 N LIG 1 5.934 0.832 2.134 0.00 0.00 -0.173 NA ATOM 24 N LIG 1 6.145 2.134 2.405 0.00 0.00 -0.274 N ATOM 25 C LIG 1 7.021 2.502 3.490 0.00 0.00 +0.172 C ATOM 26 C LIG 1 5.476 2.978 1.571 0.00 0.00 +0.108 A ATOM 27 C LIG 1 4.775 2.178 0.701 0.00 0.00 +0.047 A ENDBRANCH 21 22 BRANCH 21 29 ATOM 28 C LIG 1 4.741 -2.013 -1.548 0.00 0.00 +0.007 C ATOM 29 C LIG 1 5.118 -0.672 -0.922 0.00 0.00 +0.043 C ENDBRANCH 21 29 BRANCH 21 30 ATOM 30 O LIG 1 5.096 -1.576 1.294 0.00 0.00 -0.378 OA ATOM 31 H LIG 1 5.760 -1.150 1.878 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 1 21 BRANCH 5 32 ATOM 32 C LIG 1 -2.732 0.663 -0.929 0.00 0.00 +0.110 C BRANCH 32 33 ATOM 33 C LIG 1 -3.167 -0.440 -1.891 0.00 0.00 -0.027 A ATOM 34 C LIG 1 -2.505 -0.681 -3.105 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -2.929 -1.698 -3.965 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -4.024 -2.486 -3.622 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -4.540 -3.743 -4.675 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -4.705 -2.259 -2.429 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -4.281 -1.241 -1.572 0.00 0.00 +0.007 A ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -2.820 2.067 -1.573 0.00 0.00 +0.038 C BRANCH 40 41 ATOM 41 C LIG 1 -4.262 2.483 -1.881 0.00 0.00 +0.122 C BRANCH 41 42 ATOM 42 C LIG 1 -4.334 3.915 -2.340 0.00 0.00 +0.305 C ATOM 43 O LIG 1 -3.484 4.779 -2.208 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 -5.521 4.202 -2.911 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 -5.442 5.149 -3.155 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 5 32 TORSDOF 12