REMARK Name = BDB041055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.450 -0.067 -0.644 0.00 0.00 -0.310 N ATOM 2 C LIG 1 0.470 0.501 0.192 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -0.739 0.274 -0.446 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -2.213 0.509 -0.314 0.00 0.00 +0.173 C ATOM 5 C LIG 1 -2.644 -0.115 0.989 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -3.106 0.898 1.838 0.00 0.00 +0.041 A ATOM 7 C LIG 1 -3.570 0.644 3.111 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.567 -0.686 3.533 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -3.113 -1.720 2.694 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -4.131 -1.071 5.114 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -3.027 2.135 1.209 0.00 0.00 -0.283 N ATOM 12 H LIG 1 -3.313 3.021 1.604 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -2.647 -1.438 1.406 0.00 0.00 +0.010 A ATOM 14 N LIG 1 -2.731 -0.137 -1.547 0.00 0.00 -0.242 N ATOM 15 C LIG 1 -1.698 -0.559 -2.415 0.00 0.00 +0.254 C ATOM 16 O LIG 1 -1.754 -1.006 -3.547 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 -2.526 2.018 -0.093 0.00 0.00 +0.251 C ATOM 18 O LIG 1 -2.404 2.946 -0.877 0.00 0.00 -0.272 OA ATOM 19 C LIG 1 -0.488 -0.321 -1.681 0.00 0.00 +0.061 A ATOM 20 C LIG 1 0.855 -0.490 -1.826 0.00 0.00 +0.105 A ENDROOT BRANCH 14 21 ATOM 21 C LIG 1 -4.113 -0.390 -1.790 0.00 0.00 +0.075 A ATOM 22 C LIG 1 -4.532 -1.546 -2.474 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -3.656 -2.502 -2.816 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -5.881 -1.810 -2.718 0.00 0.00 +0.041 A ATOM 25 C LIG 1 -6.853 -0.923 -2.269 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -6.462 0.214 -1.571 0.00 0.00 +0.043 A ATOM 27 CL LIG 1 -7.658 1.313 -0.999 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 -5.109 0.481 -1.328 0.00 0.00 +0.046 A ENDBRANCH 14 21 BRANCH 1 32 ATOM 29 C LIG 1 5.444 -0.608 0.028 0.00 0.00 +0.324 A ATOM 30 N LIG 1 4.597 -1.330 0.769 0.00 0.00 -0.158 NA ATOM 31 C LIG 1 3.287 -1.138 0.533 0.00 0.00 +0.249 A ATOM 32 C LIG 1 2.820 -0.229 -0.391 0.00 0.00 +0.171 A ATOM 33 C LIG 1 3.779 0.433 -1.127 0.00 0.00 +0.249 A ATOM 34 N LIG 1 5.099 0.269 -0.926 0.00 0.00 -0.158 NA BRANCH 29 36 ATOM 35 C LIG 1 7.653 -0.066 -0.508 0.00 0.00 +0.280 C ATOM 36 O LIG 1 6.775 -0.831 0.306 0.00 0.00 -0.466 OA ENDBRANCH 29 36 BRANCH 31 37 ATOM 37 O LIG 1 2.371 -1.940 1.185 0.00 0.00 -0.478 OA ATOM 38 C LIG 1 2.963 -2.869 2.088 0.00 0.00 +0.279 C ENDBRANCH 31 37 BRANCH 33 39 ATOM 39 O LIG 1 3.360 1.345 -2.075 0.00 0.00 -0.478 OA ATOM 40 C LIG 1 4.422 1.948 -2.807 0.00 0.00 +0.279 C ENDBRANCH 33 39 ENDBRANCH 1 32 BRANCH 2 41 ATOM 41 C LIG 1 0.710 1.285 1.465 0.00 0.00 +0.030 C ATOM 42 C LIG 1 0.926 0.409 2.693 0.00 0.00 +0.014 C ATOM 43 C LIG 1 1.794 2.353 1.334 0.00 0.00 +0.014 C ENDBRANCH 2 41 TORSDOF 6