REMARK Name = BDB026231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.289 -0.428 0.602 0.00 0.00 +0.038 A ATOM 2 C LIG 1 1.075 0.955 0.499 0.00 0.00 +0.134 A ATOM 3 F LIG 1 2.080 1.821 0.709 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -0.180 1.492 0.209 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -1.278 0.653 0.011 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -1.089 -0.744 0.128 0.00 0.00 +0.056 A ATOM 7 C LIG 1 0.176 -1.269 0.407 0.00 0.00 +0.038 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -2.580 1.138 -0.264 0.00 0.00 -0.326 N ATOM 9 C LIG 1 -3.240 1.741 0.924 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -3.382 3.288 0.812 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -4.096 3.817 2.059 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -4.120 3.733 -0.404 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 -3.682 5.066 -0.826 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -3.984 2.760 -1.513 0.00 0.00 +0.103 C ATOM 15 C LIG 1 -2.666 1.957 -1.495 0.00 0.00 +0.120 C ENDBRANCH 5 8 BRANCH 1 18 ATOM 16 C LIG 1 4.898 -0.859 0.468 0.00 0.00 +0.218 A ATOM 17 N LIG 1 3.654 -0.405 0.248 0.00 0.00 -0.214 NA ATOM 18 C LIG 1 2.620 -0.983 0.896 0.00 0.00 +0.079 A ATOM 19 C LIG 1 2.809 -2.038 1.763 0.00 0.00 +0.048 A ATOM 20 C LIG 1 4.105 -2.452 1.925 0.00 0.00 +0.116 A ATOM 21 N LIG 1 5.149 -1.885 1.298 0.00 0.00 -0.223 NA BRANCH 16 27 ATOM 22 C LIG 1 6.906 1.149 -2.867 0.00 0.00 +0.039 C ATOM 23 C LIG 1 6.868 1.697 -1.441 0.00 0.00 +0.133 C ATOM 24 O LIG 1 8.133 1.516 -0.776 0.00 0.00 -0.374 OA ATOM 25 C LIG 1 8.379 0.145 -0.432 0.00 0.00 +0.179 C ATOM 26 C LIG 1 7.263 -0.446 0.440 0.00 0.00 +0.136 C ATOM 27 N LIG 1 5.962 -0.263 -0.216 0.00 0.00 -0.295 N ATOM 28 C LIG 1 5.693 1.127 -0.616 0.00 0.00 +0.139 C ENDBRANCH 16 27 ENDBRANCH 1 18 BRANCH 6 29 ATOM 29 N LIG 1 -2.243 -1.532 -0.064 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -3.060 -0.961 -0.274 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -2.378 -2.890 0.088 0.00 0.00 +0.249 C ATOM 32 O LIG 1 -1.526 -3.691 0.442 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.740 -3.403 -0.203 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -4.389 -4.271 0.695 0.00 0.00 +0.070 A ATOM 35 C LIG 1 -5.661 -4.764 0.346 0.00 0.00 +0.051 A ATOM 36 C LIG 1 -6.258 -4.390 -0.854 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -7.470 -4.868 -1.162 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -5.617 -3.531 -1.736 0.00 0.00 +0.039 A ATOM 39 C LIG 1 -4.353 -3.038 -1.416 0.00 0.00 +0.016 A BRANCH 34 40 ATOM 40 C LIG 1 -3.767 -4.673 2.009 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -3.195 -3.636 2.679 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.828 -5.647 1.889 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -4.694 -5.178 2.878 0.00 0.00 -0.166 F ENDBRANCH 34 40 ENDBRANCH 31 33 ENDBRANCH 6 29 TORSDOF 6