REMARK Name = BDB025918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.472 1.125 -0.218 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.927 0.009 0.459 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.546 -0.213 0.466 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.334 0.657 -0.206 0.00 0.00 +0.022 A ATOM 5 C LIG 1 -0.233 1.754 -0.876 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.550 2.612 -1.548 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.607 1.990 -0.888 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.991 1.900 -3.356 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -5.327 2.290 -2.028 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -6.341 2.772 -1.050 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.865 4.092 -1.406 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.826 2.772 0.346 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -6.603 1.708 1.134 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -4.295 2.554 0.475 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.874 1.306 -0.195 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -4.525 1.061 -1.507 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 1.785 0.419 -0.204 0.00 0.00 +0.021 A ATOM 18 C LIG 1 2.729 1.416 -0.061 0.00 0.00 +0.124 A ATOM 19 N LIG 1 4.068 1.219 -0.049 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 4.517 -0.037 -0.190 0.00 0.00 +0.218 A ATOM 21 N LIG 1 3.685 -1.079 -0.340 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 2.356 -0.831 -0.342 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 5.870 -0.264 -0.191 0.00 0.00 -0.294 N ATOM 24 C LIG 1 6.791 0.800 0.183 0.00 0.00 +0.142 C ATOM 25 C LIG 1 8.053 0.251 0.899 0.00 0.00 +0.080 C ATOM 26 C LIG 1 7.732 -0.197 2.334 0.00 0.00 +0.043 C ATOM 27 C LIG 1 9.105 1.368 0.972 0.00 0.00 +0.043 C ATOM 28 O LIG 1 8.699 -0.844 0.226 0.00 0.00 -0.365 OA ATOM 29 C LIG 1 7.884 -1.648 -0.646 0.00 0.00 +0.080 C ATOM 30 C LIG 1 8.405 -3.084 -0.493 0.00 0.00 +0.043 C ATOM 31 C LIG 1 8.146 -1.193 -2.090 0.00 0.00 +0.043 C ATOM 32 C LIG 1 6.370 -1.625 -0.312 0.00 0.00 +0.142 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 33 ATOM 33 N LIG 1 -2.869 -0.824 1.097 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -3.822 -0.490 0.957 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 -2.642 -1.958 1.833 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -1.564 -2.461 2.121 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.904 -2.563 2.343 0.00 0.00 +0.065 A ATOM 38 C LIG 1 -4.882 -3.235 1.495 0.00 0.00 +0.073 A ATOM 39 C LIG 1 -5.995 -3.750 2.056 0.00 0.00 +0.083 A ATOM 40 C LIG 1 -6.226 -3.640 3.518 0.00 0.00 +0.249 A ATOM 41 O LIG 1 -7.239 -4.091 4.035 0.00 0.00 -0.268 OA ATOM 42 N LIG 1 -5.238 -3.009 4.232 0.00 0.00 -0.328 N ATOM 43 H LIG 1 -5.387 -2.950 5.234 0.00 0.00 +0.168 HD ATOM 44 C LIG 1 -4.101 -2.486 3.669 0.00 0.00 +0.099 A BRANCH 38 45 ATOM 45 C LIG 1 -4.601 -3.364 0.030 0.00 0.00 +0.418 C ATOM 46 F LIG 1 -3.376 -3.883 -0.223 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.668 -2.162 -0.596 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -5.498 -4.169 -0.598 0.00 0.00 -0.166 F ENDBRANCH 38 45 ENDBRANCH 35 37 ENDBRANCH 2 33 TORSDOF 6