REMARK Name = BDB062660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.577 -0.699 -1.081 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.080 0.283 -0.089 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -1.650 0.177 -0.324 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -1.730 -0.946 -1.451 0.00 0.00 +0.067 C ATOM 5 N LIG 1 -0.431 -0.923 -2.130 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 -0.381 -0.131 -2.781 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.470 0.139 1.324 0.00 0.00 -0.005 A ATOM 8 C LIG 1 0.902 1.284 2.017 0.00 0.00 +0.145 A ATOM 9 F LIG 1 0.829 2.480 1.412 0.00 0.00 -0.204 F ATOM 10 C LIG 1 1.413 1.200 3.313 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 1.960 2.612 4.132 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 1.498 -0.035 3.948 0.00 0.00 +0.023 A ATOM 13 C LIG 1 1.077 -1.184 3.280 0.00 0.00 +0.002 A ATOM 14 C LIG 1 0.572 -1.099 1.979 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -2.323 1.483 -0.871 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -3.641 1.433 -1.377 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -4.312 0.270 -1.381 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -4.314 2.557 -1.848 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -3.683 3.790 -1.803 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -4.502 5.194 -2.361 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -2.399 3.895 -1.280 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -1.730 2.756 -0.809 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 2.932 -0.134 -0.835 0.00 0.00 -0.281 N ATOM 24 H LIG 1 2.800 -0.559 0.079 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 1.853 -0.075 -1.696 0.00 0.00 +0.235 C ATOM 26 O LIG 1 1.837 0.455 -2.804 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 5.098 0.317 0.097 0.00 0.00 +0.142 A ATOM 28 C LIG 1 4.225 0.403 -1.010 0.00 0.00 +0.076 A ATOM 29 C LIG 1 4.662 1.003 -2.192 0.00 0.00 +0.028 A ATOM 30 C LIG 1 5.961 1.514 -2.281 0.00 0.00 +0.017 A ATOM 31 C LIG 1 6.829 1.425 -1.189 0.00 0.00 +0.062 A ATOM 32 C LIG 1 6.396 0.825 0.001 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 5.335 -0.207 2.413 0.00 0.00 +0.277 C ATOM 34 O LIG 1 4.569 -0.287 1.216 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 8.215 1.950 -1.242 0.00 0.00 +0.337 C ATOM 36 O LIG 1 9.026 1.904 -0.336 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 8.519 2.508 -2.426 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 9.446 2.807 -2.319 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 -2.458 -0.210 0.960 0.00 0.00 +0.119 C BRANCH 39 40 ATOM 40 N LIG 1 -2.384 0.844 1.999 0.00 0.00 -0.193 NA ATOM 41 H LIG 1 -2.686 1.778 1.700 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 -2.979 0.491 3.534 0.00 0.00 +0.040 S ATOM 43 O LIG 1 -2.611 1.598 4.387 0.00 0.00 -0.158 OA ATOM 44 O LIG 1 -2.578 -0.863 3.852 0.00 0.00 -0.158 OA BRANCH 42 45 ATOM 45 C LIG 1 -4.736 0.499 3.321 0.00 0.00 +0.304 C BRANCH 45 46 ATOM 46 C LIG 1 -5.238 1.872 3.061 0.00 0.00 +0.328 C ATOM 47 O LIG 1 -6.168 2.407 3.644 0.00 0.00 -0.249 OA BRANCH 46 48 ATOM 48 O LIG 1 -4.666 2.497 2.011 0.00 0.00 -0.479 OA ATOM 49 H LIG 1 -5.135 3.362 1.972 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 50 ATOM 50 C LIG 1 -2.075 -2.376 -0.955 0.00 0.00 +0.025 C BRANCH 50 51 ATOM 51 C LIG 1 -2.218 -3.520 -2.008 0.00 0.00 -0.036 C ATOM 52 C LIG 1 -0.868 -3.931 -2.620 0.00 0.00 +0.010 C ATOM 53 C LIG 1 -3.190 -3.132 -3.133 0.00 0.00 +0.010 C ATOM 54 C LIG 1 -2.792 -4.754 -1.276 0.00 0.00 +0.010 C ENDBRANCH 50 51 ENDBRANCH 4 50 TORSDOF 15