REMARK Name = BDB035570 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.912 2.098 0.333 0.00 0.00 +0.030 A ATOM 2 C LIG 1 -3.765 1.091 -0.117 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -3.314 -0.163 -0.587 0.00 0.00 -0.030 A ATOM 4 C LIG 1 -1.917 -0.347 -0.633 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -1.006 0.644 -0.236 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -1.531 1.854 0.234 0.00 0.00 +0.046 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 0.397 0.415 -0.320 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.410 1.276 0.118 0.00 0.00 +0.251 C ATOM 9 O LIG 1 1.360 2.354 0.682 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.690 0.637 -0.216 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.973 1.099 0.010 0.00 0.00 +0.018 A ATOM 12 C LIG 1 5.045 0.300 -0.413 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.786 -0.946 -1.032 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.471 -1.404 -1.251 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.430 -0.581 -0.832 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.953 -0.789 -0.922 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.193 -2.728 -1.911 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.311 -3.448 -2.192 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.411 -3.532 -1.137 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.526 -2.585 -3.088 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.469 0.753 -0.167 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.865 0.445 1.206 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.604 -0.518 1.415 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.282 0.766 1.478 0.00 0.00 +0.017 C ATOM 25 C LIG 1 9.205 -0.360 0.939 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.062 -1.091 2.289 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.599 0.242 2.910 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.671 2.210 1.233 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 5 7 BRANCH 3 29 ATOM 29 C LIG 1 -4.371 -1.293 -1.016 0.00 0.00 +0.060 C ATOM 30 C LIG 1 -5.196 -0.980 -2.313 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -5.144 -2.483 -2.665 0.00 0.00 +0.120 C ATOM 32 C LIG 1 -3.884 -2.573 -1.772 0.00 0.00 +0.051 C BRANCH 29 33 ATOM 33 C LIG 1 -5.293 -1.670 0.228 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -4.894 -2.080 1.472 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -3.556 -2.272 1.958 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -6.036 -2.269 2.188 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -7.076 -2.001 1.434 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -6.609 -1.622 0.199 0.00 0.00 -0.134 NA ENDBRANCH 29 33 BRANCH 31 39 ATOM 39 O LIG 1 -4.928 -2.812 -4.053 0.00 0.00 -0.380 OA ATOM 40 C LIG 1 -6.058 -2.658 -4.901 0.00 0.00 +0.194 C ENDBRANCH 31 39 ENDBRANCH 3 29 BRANCH 1 41 ATOM 41 N LIG 1 -3.320 3.351 0.763 0.00 0.00 -0.338 N ATOM 42 H LIG 1 -2.624 3.785 1.365 0.00 0.00 +0.147 HD BRANCH 41 43 ATOM 43 C LIG 1 -4.665 3.821 1.086 0.00 0.00 +0.090 C ATOM 44 C LIG 1 -5.559 3.963 -0.141 0.00 0.00 +0.032 C BRANCH 43 46 ATOM 45 C LIG 1 -5.362 3.397 3.471 0.00 0.00 +0.006 C ATOM 46 C LIG 1 -5.260 2.997 2.195 0.00 0.00 -0.013 C ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 1 41 TORSDOF 11