REMARK Name = BDB056136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.249 -1.105 0.949 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.823 0.319 0.736 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -2.280 0.085 0.214 0.00 0.00 +0.109 C ATOM 4 C LIG 1 -2.069 -1.247 -0.580 0.00 0.00 +0.080 C ATOM 5 N LIG 1 -1.207 -2.052 0.314 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -0.667 -2.731 -0.237 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.661 1.290 1.898 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -0.338 2.632 1.630 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -0.160 3.013 0.355 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -0.185 3.564 2.656 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 0.226 5.197 2.303 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -0.361 3.173 3.981 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -0.691 1.849 4.270 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -0.840 0.916 3.239 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -2.785 1.242 -0.674 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -2.110 1.602 -1.856 0.00 0.00 +0.130 A ATOM 17 F LIG 1 -0.999 0.950 -2.222 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -2.543 2.635 -2.683 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -3.681 3.348 -2.340 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -4.235 4.621 -3.355 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -4.376 3.035 -1.177 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.932 1.995 -0.350 0.00 0.00 +0.009 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 2.112 -0.456 0.887 0.00 0.00 -0.284 N ATOM 24 H LIG 1 1.825 0.092 1.689 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 1.148 -1.256 0.294 0.00 0.00 +0.235 C ATOM 26 O LIG 1 1.322 -2.036 -0.639 0.00 0.00 -0.274 OA BRANCH 23 31 ATOM 27 C LIG 1 5.612 0.744 0.957 0.00 0.00 +0.136 A ATOM 28 C LIG 1 6.183 0.103 -0.149 0.00 0.00 +0.100 A ATOM 29 C LIG 1 5.389 -0.774 -0.900 0.00 0.00 +0.020 A ATOM 30 C LIG 1 4.043 -0.985 -0.574 0.00 0.00 +0.024 A ATOM 31 C LIG 1 3.464 -0.319 0.507 0.00 0.00 +0.037 A ATOM 32 C LIG 1 4.257 0.552 1.266 0.00 0.00 +0.069 A BRANCH 27 34 ATOM 33 C LIG 1 6.471 1.212 3.065 0.00 0.00 +0.277 C ATOM 34 O LIG 1 6.368 1.621 1.696 0.00 0.00 -0.494 OA ENDBRANCH 27 34 BRANCH 28 35 ATOM 35 C LIG 1 7.603 0.271 -0.573 0.00 0.00 +0.340 C ATOM 36 O LIG 1 8.153 -0.507 -1.337 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 8.227 1.360 -0.078 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 7.664 1.888 0.526 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 23 31 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 -3.191 -0.189 1.367 0.00 0.00 +0.076 C ATOM 40 N LIG 1 -3.899 -0.370 2.271 0.00 0.00 -0.196 NA ENDBRANCH 3 39 BRANCH 4 41 ATOM 41 C LIG 1 -3.371 -1.988 -0.960 0.00 0.00 +0.026 C BRANCH 41 42 ATOM 42 C LIG 1 -3.316 -2.938 -2.193 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -4.682 -3.647 -2.304 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -2.224 -4.010 -2.068 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -3.087 -2.133 -3.486 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 4 41 TORSDOF 10