REMARK Name = BDB036047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.114 -0.284 -1.494 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.707 0.657 -0.419 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -2.186 0.190 -0.298 0.00 0.00 +0.038 C ATOM 4 C LIG 1 -2.816 0.596 0.997 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -3.716 1.632 0.772 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -4.349 2.256 1.824 0.00 0.00 +0.063 A ATOM 7 C LIG 1 -4.078 1.747 3.081 0.00 0.00 +0.131 A ATOM 8 N LIG 1 -3.233 0.717 3.342 0.00 0.00 -0.243 NA ATOM 9 CL LIG 1 -4.823 2.418 4.474 0.00 0.00 -0.062 Cl ATOM 10 N LIG 1 -3.826 2.011 -0.593 0.00 0.00 -0.343 N ATOM 11 H LIG 1 -3.322 2.888 -0.730 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 -2.603 0.163 2.285 0.00 0.00 +0.118 A ATOM 13 C LIG 1 -3.165 0.879 -1.292 0.00 0.00 +0.115 C ATOM 14 C LIG 1 -2.013 -1.329 -0.520 0.00 0.00 +0.068 C ATOM 15 N LIG 1 -1.131 -1.355 -1.701 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -0.634 -2.252 -1.749 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.431 2.141 -0.600 0.00 0.00 -0.005 A ATOM 18 C LIG 1 -0.126 2.920 0.531 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -0.081 2.329 1.735 0.00 0.00 -0.204 F ATOM 20 C LIG 1 0.147 4.284 0.424 0.00 0.00 +0.076 A ATOM 21 CL LIG 1 0.538 5.213 1.819 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 0.116 4.902 -0.822 0.00 0.00 +0.023 A ATOM 23 C LIG 1 -0.185 4.150 -1.957 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -0.454 2.782 -1.848 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 27 ATOM 25 N LIG 1 2.207 0.045 -0.821 0.00 0.00 -0.281 N ATOM 26 H LIG 1 1.981 1.024 -0.978 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 1.227 -0.903 -1.028 0.00 0.00 +0.235 C ATOM 28 O LIG 1 1.348 -2.118 -0.884 0.00 0.00 -0.274 OA BRANCH 25 30 ATOM 29 C LIG 1 4.283 1.035 -0.138 0.00 0.00 +0.142 A ATOM 30 C LIG 1 3.525 -0.137 -0.351 0.00 0.00 +0.076 A ATOM 31 C LIG 1 4.092 -1.385 -0.094 0.00 0.00 +0.028 A ATOM 32 C LIG 1 5.406 -1.478 0.375 0.00 0.00 +0.015 A ATOM 33 C LIG 1 6.157 -0.318 0.596 0.00 0.00 +0.040 A ATOM 34 C LIG 1 5.596 0.938 0.327 0.00 0.00 +0.060 A BRANCH 33 35 ATOM 35 C LIG 1 7.559 -0.366 1.090 0.00 0.00 +0.242 C ATOM 36 O LIG 1 8.325 0.577 0.934 0.00 0.00 -0.270 OA ATOM 37 N LIG 1 7.958 -1.488 1.761 0.00 0.00 -0.325 N ATOM 38 H LIG 1 8.874 -1.443 2.191 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 7.302 -2.152 2.146 0.00 0.00 +0.145 HD ENDBRANCH 33 35 BRANCH 29 41 ATOM 40 C LIG 1 4.306 3.421 -0.083 0.00 0.00 +0.277 C ATOM 41 O LIG 1 3.630 2.215 -0.422 0.00 0.00 -0.493 OA ENDBRANCH 29 41 ENDBRANCH 25 30 ENDBRANCH 1 27 BRANCH 14 42 ATOM 42 C LIG 1 -3.308 -2.135 -0.745 0.00 0.00 +0.025 C BRANCH 42 43 ATOM 43 C LIG 1 -3.263 -3.658 -0.422 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -2.155 -4.394 -1.188 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -4.621 -4.267 -0.831 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -3.071 -3.889 1.088 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 14 42 TORSDOF 7