REMARK Name = BDB019255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.794 -0.588 0.250 0.00 0.00 +0.103 A ATOM 2 C LIG 1 5.793 0.486 -0.657 0.00 0.00 +0.146 A ATOM 3 C LIG 1 4.603 0.940 -1.251 0.00 0.00 +0.074 A ATOM 4 C LIG 1 3.418 0.304 -0.867 0.00 0.00 +0.072 A ATOM 5 C LIG 1 3.389 -0.754 0.037 0.00 0.00 +0.090 A ATOM 6 N LIG 1 2.107 -1.198 0.235 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 1.346 -0.448 -0.534 0.00 0.00 +0.116 A ATOM 8 C LIG 1 -0.137 -0.543 -0.717 0.00 0.00 +0.082 C ATOM 9 C LIG 1 -0.903 -0.675 0.615 0.00 0.00 +0.068 C ATOM 10 C LIG 1 -2.294 -0.099 0.257 0.00 0.00 +0.134 C ATOM 11 C LIG 1 -3.132 0.252 1.467 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -4.309 -0.500 1.446 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -5.269 -0.406 2.431 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -5.022 0.491 3.471 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -3.848 1.265 3.507 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -6.180 0.658 4.735 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -4.348 -1.302 0.316 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -5.098 -1.925 0.055 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -2.889 1.150 2.495 0.00 0.00 +0.009 A ATOM 20 N LIG 1 -1.934 1.065 -0.577 0.00 0.00 -0.281 NA ATOM 21 C LIG 1 -3.215 -1.128 -0.476 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -3.026 -1.677 -1.550 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 -0.775 0.702 -1.403 0.00 0.00 +0.071 C ATOM 24 C LIG 1 0.170 1.906 -1.539 0.00 0.00 +0.041 C ATOM 25 C LIG 1 1.527 1.477 -2.080 0.00 0.00 +0.125 C ATOM 26 N LIG 1 2.104 0.475 -1.210 0.00 0.00 -0.327 N ATOM 27 C LIG 1 4.586 -1.216 0.601 0.00 0.00 +0.048 A ENDROOT BRANCH 9 28 ATOM 28 C LIG 1 -0.888 -2.015 1.339 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.916 -3.258 0.694 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.974 -3.320 -0.643 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.905 -4.453 1.419 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.955 -5.973 0.608 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.867 -4.430 2.811 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.838 -3.208 3.476 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.848 -2.015 2.748 0.00 0.00 +0.007 A ENDBRANCH 9 28 BRANCH 1 37 ATOM 36 O LIG 1 7.129 -2.249 1.361 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.019 -1.135 0.882 0.00 0.00 +0.340 C BRANCH 37 38 ATOM 38 O LIG 1 8.031 -0.254 0.951 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.742 -0.750 1.410 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 2 40 ATOM 40 O LIG 1 6.971 1.053 -1.072 0.00 0.00 -0.405 OA BRANCH 40 41 ATOM 41 C LIG 1 7.152 2.349 -0.510 0.00 0.00 +0.575 C ATOM 42 F LIG 1 6.807 2.398 0.795 0.00 0.00 -0.133 F ATOM 43 F LIG 1 8.452 2.702 -0.625 0.00 0.00 -0.133 F ATOM 44 F LIG 1 6.414 3.256 -1.191 0.00 0.00 -0.133 F ENDBRANCH 40 41 ENDBRANCH 2 40 BRANCH 20 45 ATOM 45 C LIG 1 -2.974 1.892 -1.171 0.00 0.00 +0.089 C BRANCH 45 46 ATOM 46 C LIG 1 -3.532 1.438 -2.485 0.00 0.00 +0.003 C ATOM 47 C LIG 1 -2.959 1.917 -3.797 0.00 0.00 +0.005 C ATOM 48 C LIG 1 -4.298 2.420 -3.339 0.00 0.00 +0.005 C ENDBRANCH 45 46 ENDBRANCH 20 45 TORSDOF 7