REMARK Name = BDB007402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.681 0.157 -0.634 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.045 -0.842 0.306 0.00 0.00 +0.066 C ATOM 3 C LIG 1 -1.330 -0.088 0.752 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.587 -0.896 1.019 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -2.886 -0.859 2.383 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.974 -1.504 2.938 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -4.806 -2.209 2.068 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -4.538 -2.236 0.691 0.00 0.00 +0.142 A ATOM 9 F LIG 1 -5.351 -2.898 -0.146 0.00 0.00 -0.204 F ATOM 10 CL LIG 1 -6.180 -3.032 2.704 0.00 0.00 -0.081 Cl ATOM 11 N LIG 1 -1.972 -0.064 3.046 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -1.987 0.166 4.030 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -3.433 -1.573 0.153 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -1.045 0.484 2.172 0.00 0.00 +0.230 C ATOM 15 O LIG 1 -0.157 1.254 2.494 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -1.493 1.018 -0.302 0.00 0.00 +0.075 C ATOM 17 N LIG 1 -0.124 1.406 -0.677 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.273 2.032 0.041 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 19 ATOM 19 C LIG 1 -0.247 -2.221 -0.312 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -0.061 -3.357 0.495 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -0.254 -4.638 -0.024 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -0.024 -6.011 0.987 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -0.634 -4.812 -1.351 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -0.828 -3.696 -2.162 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.639 -2.411 -1.647 0.00 0.00 +0.004 A ENDBRANCH 2 19 BRANCH 1 27 ATOM 26 O LIG 1 2.459 1.558 0.280 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 2.110 0.457 -0.139 0.00 0.00 +0.231 C ATOM 28 N LIG 1 2.968 -0.624 -0.213 0.00 0.00 -0.314 N ATOM 29 H LIG 1 2.676 -1.459 -0.709 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 4.362 -0.508 0.164 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 5.195 0.119 -0.949 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 6.635 0.427 -0.524 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 7.327 0.958 -1.665 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 6.873 1.784 -1.915 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 7.422 -0.800 -0.049 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 7.425 -1.802 -1.065 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 7.724 -1.335 -1.871 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 1 27 BRANCH 16 38 ATOM 38 C LIG 1 -2.346 2.223 0.123 0.00 0.00 +0.025 C BRANCH 38 39 ATOM 39 C LIG 1 -2.551 3.226 -1.018 0.00 0.00 +0.037 C BRANCH 39 40 ATOM 40 C LIG 1 -3.484 4.336 -0.623 0.00 0.00 -0.040 A ATOM 41 C LIG 1 -3.097 5.495 0.025 0.00 0.00 +0.048 A ATOM 42 S LIG 1 -4.406 6.550 0.336 0.00 0.00 -0.105 S ATOM 43 C LIG 1 -5.514 5.475 -0.397 0.00 0.00 +0.045 A ATOM 44 C LIG 1 -4.897 4.337 -0.866 0.00 0.00 +0.011 A ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 16 38 TORSDOF 11