REMARK Name = BDB007325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.559 -0.978 0.234 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.606 0.539 -0.079 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.493 1.270 0.928 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.536 1.901 0.250 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.513 2.641 0.884 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -4.437 2.736 2.274 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -3.408 2.091 2.976 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -3.346 2.175 4.311 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -5.628 3.651 3.119 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -3.428 1.668 -1.107 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.033 2.048 -1.821 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.431 1.347 2.312 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -2.302 0.920 -1.412 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.937 0.670 -2.548 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.114 0.922 -0.111 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.528 -0.002 0.938 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.462 -1.072 1.236 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.009 -1.980 1.180 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 0.204 2.410 -0.024 0.00 0.00 -0.040 A ATOM 20 C LIG 1 0.311 3.144 -1.221 0.00 0.00 +0.024 A ATOM 21 C LIG 1 0.599 4.508 -1.200 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 0.727 5.376 -2.677 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 0.782 5.169 0.009 0.00 0.00 +0.020 A ATOM 24 C LIG 1 0.670 4.462 1.204 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.381 3.094 1.188 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 1.846 -0.615 0.427 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.888 0.281 0.307 0.00 0.00 -0.314 N ATOM 28 H LIG 1 2.700 1.273 0.405 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.966 -1.811 0.179 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.187 -0.111 -0.213 0.00 0.00 +0.112 C BRANCH 30 31 ATOM 31 C LIG 1 4.936 -1.053 0.722 0.00 0.00 +0.095 C BRANCH 31 32 ATOM 32 C LIG 1 6.330 -1.331 0.208 0.00 0.00 +0.160 C ATOM 33 O LIG 1 6.965 -0.514 -0.463 0.00 0.00 -0.295 OA BRANCH 32 34 ATOM 34 C LIG 1 6.942 -2.675 0.584 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 O LIG 1 8.340 -2.702 0.331 0.00 0.00 -0.388 OA ATOM 36 H LIG 1 8.518 -2.003 -0.332 0.00 0.00 +0.210 HD ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 37 ATOM 37 C LIG 1 -1.286 -1.945 -0.949 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -2.735 -3.876 -0.134 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -2.445 -2.920 -1.307 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -3.731 -2.171 -1.684 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -2.008 -3.770 -2.520 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 9