REMARK Name = BDB050415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.165 0.779 0.484 0.00 0.00 +0.112 A ATOM 2 C LIG 1 -1.048 0.133 0.700 0.00 0.00 +0.038 A ATOM 3 C LIG 1 -0.765 -1.236 1.027 0.00 0.00 +0.010 A ATOM 4 C LIG 1 0.621 -1.369 1.076 0.00 0.00 +0.049 A ATOM 5 C LIG 1 1.270 -2.572 1.380 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.469 -3.691 1.619 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -0.916 -3.614 1.547 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 1.218 -5.197 1.990 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -1.542 -2.397 1.242 0.00 0.00 +0.012 A ATOM 10 N LIG 1 1.148 -0.138 0.789 0.00 0.00 -0.350 N ATOM 11 H LIG 1 2.136 0.075 0.816 0.00 0.00 +0.166 HD ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -2.481 0.788 0.609 0.00 0.00 +0.079 A ATOM 13 N LIG 1 -2.932 1.731 -0.294 0.00 0.00 -0.325 N ATOM 14 C LIG 1 -4.236 2.018 0.014 0.00 0.00 +0.200 A ATOM 15 N LIG 1 -4.670 1.295 1.015 0.00 0.00 -0.235 NA ATOM 16 C LIG 1 -3.586 0.552 1.422 0.00 0.00 +0.097 A BRANCH 16 17 ATOM 17 C LIG 1 -3.669 -0.247 2.633 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -4.778 -1.085 2.825 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -4.889 -1.855 3.985 0.00 0.00 +0.039 A ATOM 20 C LIG 1 -3.899 -1.774 4.957 0.00 0.00 +0.123 A ATOM 21 F LIG 1 -4.005 -2.513 6.069 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -2.807 -0.929 4.798 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -2.695 -0.158 3.639 0.00 0.00 +0.013 A ENDBRANCH 16 17 BRANCH 13 24 ATOM 24 C LIG 1 -2.260 2.236 -1.482 0.00 0.00 +0.158 C BRANCH 24 25 ATOM 25 C LIG 1 -3.063 2.027 -2.749 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -3.517 3.127 -3.492 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -4.250 2.933 -4.666 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -4.529 1.640 -5.104 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -5.429 1.405 -6.551 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -4.082 0.538 -4.380 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -3.349 0.730 -3.207 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 2 12 BRANCH 1 34 ATOM 32 N LIG 1 1.518 2.450 -0.637 0.00 0.00 -0.306 N ATOM 33 H LIG 1 1.619 3.449 -0.763 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 0.469 2.162 0.201 0.00 0.00 +0.261 C ATOM 35 O LIG 1 -0.169 3.108 0.657 0.00 0.00 -0.269 OA BRANCH 32 36 ATOM 36 C LIG 1 2.047 1.612 -1.699 0.00 0.00 +0.140 C BRANCH 36 40 ATOM 37 C LIG 1 5.704 -0.444 -0.627 0.00 0.00 +0.059 A ATOM 38 C LIG 1 5.515 0.892 -0.253 0.00 0.00 +0.015 A ATOM 39 C LIG 1 4.337 1.561 -0.600 0.00 0.00 +0.006 A ATOM 40 C LIG 1 3.322 0.905 -1.313 0.00 0.00 -0.030 A ATOM 41 C LIG 1 3.525 -0.428 -1.700 0.00 0.00 +0.006 A ATOM 42 C LIG 1 4.703 -1.098 -1.356 0.00 0.00 +0.015 A BRANCH 37 43 ATOM 43 C LIG 1 6.937 -1.204 -0.287 0.00 0.00 +0.339 C ATOM 44 O LIG 1 7.160 -2.336 -0.686 0.00 0.00 -0.245 OA BRANCH 43 46 ATOM 45 C LIG 1 8.946 -1.143 0.902 0.00 0.00 +0.280 C ATOM 46 O LIG 1 7.743 -0.472 0.521 0.00 0.00 -0.464 OA ENDBRANCH 43 46 ENDBRANCH 37 43 ENDBRANCH 36 40 ENDBRANCH 32 36 ENDBRANCH 1 34 TORSDOF 9