REMARK Name = BDB004739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.880 -2.127 -0.699 0.00 0.00 +0.116 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.858 -1.416 -1.580 0.00 0.00 -0.024 A ATOM 3 C LIG 1 0.361 -0.929 -1.081 0.00 0.00 +0.028 A ATOM 4 C LIG 1 1.285 -0.269 -1.906 0.00 0.00 +0.034 A ATOM 5 C LIG 1 0.980 -0.092 -3.254 0.00 0.00 +0.023 A ATOM 6 C LIG 1 -0.226 -0.570 -3.771 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -1.136 -1.225 -2.944 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 2.480 0.175 -1.299 0.00 0.00 -0.281 N ATOM 9 H LIG 1 2.561 -0.040 -0.311 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 3.533 0.847 -1.890 0.00 0.00 +0.251 C ATOM 11 O LIG 1 3.601 1.182 -3.068 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 4.689 1.189 -1.003 0.00 0.00 +0.072 A ATOM 13 C LIG 1 4.718 0.910 0.365 0.00 0.00 +0.136 A ATOM 14 F LIG 1 3.682 0.309 0.971 0.00 0.00 -0.205 F ATOM 15 C LIG 1 5.820 1.249 1.151 0.00 0.00 +0.051 A ATOM 16 C LIG 1 6.936 1.878 0.579 0.00 0.00 +0.058 A ATOM 17 C LIG 1 6.912 2.171 -0.792 0.00 0.00 +0.013 A ATOM 18 C LIG 1 5.802 1.827 -1.573 0.00 0.00 +0.016 A BRANCH 16 19 ATOM 19 C LIG 1 8.118 2.265 1.435 0.00 0.00 +0.418 C ATOM 20 F LIG 1 7.947 3.477 2.028 0.00 0.00 -0.166 F ATOM 21 F LIG 1 8.350 1.381 2.444 0.00 0.00 -0.166 F ATOM 22 F LIG 1 9.282 2.347 0.735 0.00 0.00 -0.166 F ENDBRANCH 16 19 ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 N LIG 1 -3.080 -1.286 -0.483 0.00 0.00 -0.320 N ATOM 24 H LIG 1 -3.453 -0.997 -1.383 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.022 -0.142 0.334 0.00 0.00 +0.130 A ATOM 26 C LIG 1 -4.189 0.637 0.508 0.00 0.00 +0.041 A ATOM 27 C LIG 1 -4.070 1.790 1.311 0.00 0.00 +0.088 A ATOM 28 C LIG 1 -5.221 2.588 1.484 0.00 0.00 +0.063 A ATOM 29 C LIG 1 -6.449 2.242 0.887 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -6.561 1.099 0.113 0.00 0.00 +0.002 A ATOM 31 N LIG 1 -2.889 2.098 1.889 0.00 0.00 -0.235 NA ATOM 32 C LIG 1 -1.858 1.273 1.683 0.00 0.00 +0.223 A ATOM 33 C LIG 1 -5.439 0.303 -0.073 0.00 0.00 +0.013 A ATOM 34 N LIG 1 -1.873 0.165 0.946 0.00 0.00 -0.220 NA BRANCH 28 35 ATOM 35 C LIG 1 -5.236 3.842 2.301 0.00 0.00 +0.244 C ATOM 36 O LIG 1 -6.263 4.492 2.463 0.00 0.00 -0.270 OA ATOM 37 N LIG 1 -4.071 4.261 2.873 0.00 0.00 -0.325 N ATOM 38 H LIG 1 -4.076 5.094 3.442 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 -3.218 3.718 2.773 0.00 0.00 +0.145 HD ENDBRANCH 28 35 ENDBRANCH 23 25 ENDBRANCH 1 23 BRANCH 1 40 ATOM 40 C LIG 1 -1.388 -2.820 0.619 0.00 0.00 +0.110 C BRANCH 40 42 ATOM 41 C LIG 1 0.120 -4.289 1.802 0.00 0.00 +0.104 C ATOM 42 N LIG 1 -0.326 -3.852 0.477 0.00 0.00 -0.306 NA ATOM 43 C LIG 1 -0.779 -5.007 -0.299 0.00 0.00 +0.104 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 9