REMARK Name = BDB007416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.461 -0.139 -0.466 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -0.758 1.146 -1.013 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -1.317 2.390 -0.335 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -1.889 3.224 -1.297 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.481 4.432 -0.991 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.494 4.811 0.352 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -1.928 3.982 1.334 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -1.947 4.347 2.625 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -3.218 6.311 0.793 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -1.753 2.661 -2.553 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.050 3.077 -3.424 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.336 2.762 1.001 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.058 1.459 -2.505 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.734 0.812 -3.486 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.764 0.868 -0.839 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.778 -0.213 0.245 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.358 -1.064 -0.175 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.583 -1.715 0.581 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 1.649 2.089 -0.639 0.00 0.00 -0.040 A ATOM 20 C LIG 1 2.174 2.465 0.607 0.00 0.00 +0.024 A ATOM 21 C LIG 1 2.980 3.601 0.724 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 3.610 4.042 2.264 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 3.280 4.378 -0.392 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.774 4.014 -1.637 0.00 0.00 +0.002 A ATOM 25 C LIG 1 1.969 2.879 -1.759 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 2.028 -1.098 0.425 0.00 0.00 +0.231 C ATOM 27 N LIG 1 3.108 -0.857 -0.391 0.00 0.00 -0.314 N ATOM 28 H LIG 1 3.046 -0.180 -1.138 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.042 -1.972 1.295 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.333 -1.631 -0.299 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 5.189 -1.190 0.887 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 6.600 -1.770 0.826 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 6.541 -3.195 0.731 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 7.394 -3.525 1.077 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 7.418 -1.388 2.065 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 8.723 -1.963 1.954 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 9.206 -1.460 1.274 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 38 ATOM 38 C LIG 1 -2.540 -0.755 -1.383 0.00 0.00 +0.026 C BRANCH 38 39 ATOM 39 C LIG 1 -3.435 -1.917 -0.821 0.00 0.00 -0.033 C ATOM 40 C LIG 1 -4.520 -2.186 -1.888 0.00 0.00 +0.011 C ATOM 41 C LIG 1 -2.601 -3.201 -0.658 0.00 0.00 +0.011 C BRANCH 39 42 ATOM 42 C LIG 1 -4.082 -1.469 0.525 0.00 0.00 +0.009 C BRANCH 42 44 ATOM 43 C LIG 1 -5.857 -1.470 2.297 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -5.330 -2.210 1.058 0.00 0.00 -0.017 C ATOM 45 C LIG 1 -5.078 -3.670 1.424 0.00 0.00 +0.007 C ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 12