REMARK Name = BDB036329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.292 1.787 1.563 0.00 0.00 -0.017 A ATOM 2 C LIG 1 0.641 3.157 1.647 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.141 4.154 1.047 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.412 5.463 1.261 0.00 0.00 +0.016 A ATOM 5 C LIG 1 1.569 5.444 2.000 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.308 3.768 0.336 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -1.694 2.424 0.244 0.00 0.00 -0.039 A ATOM 8 S LIG 1 2.006 3.859 2.444 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -0.897 1.467 0.874 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.112 0.641 2.120 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 4.361 -0.434 1.214 0.00 0.00 +0.191 C ATOM 12 O LIG 1 4.373 -1.839 0.916 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 3.803 -2.180 -0.273 0.00 0.00 +0.242 A ATOM 14 C LIG 1 2.427 -2.253 -0.421 0.00 0.00 +0.168 A ATOM 15 C LIG 1 1.882 -2.658 -1.641 0.00 0.00 +0.055 A ATOM 16 C LIG 1 2.756 -3.005 -2.667 0.00 0.00 +0.061 A ATOM 17 C LIG 1 4.125 -2.915 -2.435 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 2.168 -3.533 -4.190 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 1.444 -1.749 0.932 0.00 0.00 +0.066 S ATOM 20 O LIG 1 0.056 -1.874 0.553 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 1.918 -2.399 2.135 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 1.800 -0.099 1.034 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 4.672 -2.502 -1.259 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 3.162 0.397 0.695 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 5.757 -0.967 3.294 0.00 0.00 +0.007 C ATOM 26 C LIG 1 4.514 -0.272 2.739 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -2.973 2.038 -0.512 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 -2.936 0.612 -1.104 0.00 0.00 -0.034 A ATOM 29 C LIG 1 -2.148 0.333 -2.260 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -1.426 1.416 -3.017 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -2.043 -1.013 -2.679 0.00 0.00 +0.116 A ATOM 32 N LIG 1 -1.333 -1.539 -3.727 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 -1.506 -2.850 -3.732 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 -2.321 -3.156 -2.706 0.00 0.00 -0.246 N ATOM 35 C LIG 1 -2.637 -4.542 -2.466 0.00 0.00 +0.175 C ATOM 36 C LIG 1 -2.699 -2.037 -2.000 0.00 0.00 +0.101 A ATOM 37 C LIG 1 -3.504 -1.808 -0.872 0.00 0.00 +0.082 A ATOM 38 C LIG 1 -3.598 -0.455 -0.460 0.00 0.00 +0.019 A BRANCH 37 39 ATOM 39 C LIG 1 -4.241 -2.881 -0.115 0.00 0.00 +0.419 C ATOM 40 F LIG 1 -4.850 -2.446 1.021 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.436 -3.914 0.262 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -5.228 -3.443 -0.870 0.00 0.00 -0.166 F ENDBRANCH 37 39 ENDBRANCH 27 28 BRANCH 27 43 ATOM 43 C LIG 1 -4.249 2.432 0.268 0.00 0.00 +0.133 C BRANCH 43 44 ATOM 44 C LIG 1 -4.169 2.214 1.758 0.00 0.00 +0.306 C ATOM 45 O LIG 1 -4.050 1.151 2.345 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 -4.245 3.370 2.451 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 -4.137 3.097 3.387 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 27 43 ENDBRANCH 7 27 TORSDOF 9