REMARK Name = BDB030425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.287 1.165 1.798 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.913 0.001 2.246 0.00 0.00 +0.164 A ATOM 3 F LIG 1 0.451 -0.615 3.345 0.00 0.00 -0.202 F ATOM 4 C LIG 1 2.011 -0.542 1.576 0.00 0.00 +0.180 A ATOM 5 F LIG 1 2.518 -1.693 2.046 0.00 0.00 -0.200 F ATOM 6 C LIG 1 2.540 0.058 0.423 0.00 0.00 +0.082 A ATOM 7 C LIG 1 1.913 1.247 -0.021 0.00 0.00 +0.061 A ATOM 8 C LIG 1 0.794 1.784 0.649 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 2.417 1.939 -1.241 0.00 0.00 +0.246 C ATOM 10 N LIG 1 2.436 3.321 -1.186 0.00 0.00 -0.308 N ATOM 11 H LIG 1 2.296 3.780 -0.295 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 2.807 1.280 -2.198 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 2.946 4.106 -2.265 0.00 0.00 +0.073 C ATOM 14 C LIG 1 2.690 5.588 -2.322 0.00 0.00 +0.024 C ATOM 15 C LIG 1 2.014 4.672 -3.300 0.00 0.00 +0.024 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 16 ATOM 16 N LIG 1 3.682 -0.427 -0.251 0.00 0.00 -0.309 N ATOM 17 H LIG 1 3.677 -0.212 -1.257 0.00 0.00 +0.152 HD BRANCH 16 18 ATOM 18 C LIG 1 4.806 -1.174 0.142 0.00 0.00 +0.067 A ATOM 19 C LIG 1 5.541 -1.864 -0.833 0.00 0.00 +0.145 A ATOM 20 F LIG 1 5.168 -1.780 -2.120 0.00 0.00 -0.204 F ATOM 21 C LIG 1 6.655 -2.641 -0.514 0.00 0.00 +0.044 A ATOM 22 C LIG 1 7.093 -2.758 0.810 0.00 0.00 -0.041 A ATOM 23 C LIG 1 6.355 -2.075 1.790 0.00 0.00 +0.006 A ATOM 24 C LIG 1 5.234 -1.295 1.463 0.00 0.00 +0.026 A BRANCH 22 25 ATOM 25 C LIG 1 8.285 -3.608 1.174 0.00 0.00 +0.019 C ATOM 26 C LIG 1 9.618 -3.369 0.503 0.00 0.00 +0.009 C ATOM 27 C LIG 1 9.437 -3.007 1.945 0.00 0.00 +0.009 C ENDBRANCH 22 25 ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 1 28 ATOM 28 C LIG 1 -0.914 1.720 2.523 0.00 0.00 +0.076 C BRANCH 28 32 ATOM 29 C LIG 1 -4.034 0.102 1.099 0.00 0.00 +0.175 A ATOM 30 C LIG 1 -2.843 0.265 1.798 0.00 0.00 +0.168 A ATOM 31 F LIG 1 -2.314 -0.765 2.474 0.00 0.00 -0.202 F ATOM 32 C LIG 1 -2.215 1.509 1.792 0.00 0.00 -0.003 A ATOM 33 C LIG 1 -2.828 2.546 1.080 0.00 0.00 +0.026 A ATOM 34 C LIG 1 -4.027 2.294 0.423 0.00 0.00 +0.113 A ATOM 35 N LIG 1 -4.652 1.095 0.420 0.00 0.00 -0.236 NA BRANCH 29 36 ATOM 36 N LIG 1 -4.705 -1.152 1.111 0.00 0.00 -0.187 N ATOM 37 H LIG 1 -4.221 -1.833 1.697 0.00 0.00 +0.176 HD BRANCH 36 38 ATOM 38 S LIG 1 -4.903 -1.840 -0.403 0.00 0.00 +0.111 S ATOM 39 O LIG 1 -5.432 -3.164 -0.184 0.00 0.00 -0.138 OA ATOM 40 O LIG 1 -3.696 -1.623 -1.163 0.00 0.00 -0.138 OA BRANCH 38 41 ATOM 41 N LIG 1 -6.107 -0.862 -1.026 0.00 0.00 -0.171 NA ATOM 42 H LIG 1 -5.778 0.108 -0.975 0.00 0.00 +0.150 HD BRANCH 41 44 ATOM 43 C LIG 1 -7.969 -0.876 0.619 0.00 0.00 +0.029 C ATOM 44 C LIG 1 -7.588 -1.030 -0.847 0.00 0.00 +0.038 C ATOM 45 C LIG 1 -8.447 -0.138 -1.800 0.00 0.00 +0.023 C ATOM 46 C LIG 1 -8.494 -1.326 -2.778 0.00 0.00 +0.004 C ATOM 47 C LIG 1 -8.234 -2.250 -1.573 0.00 0.00 +0.023 C ENDBRANCH 41 44 ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 11