REMARK Name = BDB025917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.895 -1.086 0.172 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -2.307 0.089 0.698 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.925 0.296 0.602 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -0.083 -0.657 -0.002 0.00 0.00 +0.022 A ATOM 5 C LIG 1 -0.690 -1.817 -0.508 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.058 -2.770 -1.087 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -2.065 -2.034 -0.430 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -6.105 -1.526 -3.130 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -5.066 -1.961 -2.082 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.261 -3.321 -1.515 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -6.003 -4.262 -2.339 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.757 -3.271 -0.135 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.773 -2.530 0.799 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -4.304 -1.231 0.254 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -4.971 -0.826 -1.010 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 1.368 -0.438 -0.094 0.00 0.00 +0.021 A ATOM 17 C LIG 1 2.126 0.105 0.924 0.00 0.00 +0.124 A ATOM 18 N LIG 1 3.460 0.319 0.866 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 4.099 -0.017 -0.264 0.00 0.00 +0.218 A ATOM 20 N LIG 1 3.458 -0.551 -1.315 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 2.125 -0.749 -1.206 0.00 0.00 +0.124 A BRANCH 19 22 ATOM 22 N LIG 1 5.451 0.199 -0.352 0.00 0.00 -0.294 N ATOM 23 C LIG 1 6.207 0.609 0.822 0.00 0.00 +0.142 C ATOM 24 C LIG 1 7.672 0.101 0.772 0.00 0.00 +0.080 C ATOM 25 C LIG 1 7.750 -1.410 1.040 0.00 0.00 +0.043 C ATOM 26 C LIG 1 8.483 0.822 1.860 0.00 0.00 +0.043 C ATOM 27 O LIG 1 8.361 0.368 -0.463 0.00 0.00 -0.365 OA ATOM 28 C LIG 1 7.550 0.538 -1.640 0.00 0.00 +0.080 C ATOM 29 C LIG 1 7.413 2.045 -1.907 0.00 0.00 +0.043 C ATOM 30 C LIG 1 8.356 -0.082 -2.791 0.00 0.00 +0.043 C ATOM 31 C LIG 1 6.163 -0.153 -1.571 0.00 0.00 +0.142 C ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 2 32 ATOM 32 N LIG 1 -3.199 0.990 1.318 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -4.158 0.647 1.291 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -2.905 2.154 1.981 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -1.801 2.647 2.171 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.114 2.806 2.559 0.00 0.00 +0.065 A ATOM 37 C LIG 1 -5.169 3.423 1.762 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -6.212 4.004 2.390 0.00 0.00 +0.083 A ATOM 39 C LIG 1 -6.295 4.015 3.872 0.00 0.00 +0.249 A ATOM 40 O LIG 1 -7.247 4.523 4.448 0.00 0.00 -0.268 OA ATOM 41 N LIG 1 -5.246 3.425 4.530 0.00 0.00 -0.328 N ATOM 42 H LIG 1 -5.290 3.450 5.543 0.00 0.00 +0.168 HD ATOM 43 C LIG 1 -4.175 2.841 3.900 0.00 0.00 +0.099 A BRANCH 37 44 ATOM 44 C LIG 1 -5.046 3.425 0.271 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -5.981 4.213 -0.323 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.841 3.868 -0.157 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -5.225 2.180 -0.239 0.00 0.00 -0.166 F ENDBRANCH 37 44 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 6