REMARK Name = BDB053900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.479 -0.212 2.620 0.00 0.00 +0.144 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 0.785 2.303 -0.002 0.00 0.00 -0.047 A ATOM 3 C LIG 1 -0.041 1.619 0.896 0.00 0.00 +0.010 A ATOM 4 C LIG 1 0.414 0.502 1.617 0.00 0.00 -0.011 A ATOM 5 C LIG 1 1.752 0.088 1.426 0.00 0.00 +0.049 A ATOM 6 CL LIG 1 2.361 -1.273 2.318 0.00 0.00 -0.083 Cl ATOM 7 C LIG 1 2.603 0.766 0.528 0.00 0.00 -0.028 A ATOM 8 C LIG 1 2.100 1.868 -0.183 0.00 0.00 +0.008 A BRANCH 2 9 ATOM 9 C LIG 1 0.264 3.515 -0.737 0.00 0.00 +0.037 C BRANCH 9 10 ATOM 10 C LIG 1 0.649 4.845 -0.082 0.00 0.00 +0.033 C BRANCH 10 11 ATOM 11 C LIG 1 0.061 5.055 1.315 0.00 0.00 +0.160 C BRANCH 11 13 ATOM 12 C LIG 1 -2.129 5.825 0.791 0.00 0.00 +0.193 C ATOM 13 O LIG 1 -1.340 4.801 1.380 0.00 0.00 -0.383 OA ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 7 14 ATOM 14 C LIG 1 4.042 0.361 0.286 0.00 0.00 +0.036 C BRANCH 14 15 ATOM 15 C LIG 1 4.162 -0.748 -0.763 0.00 0.00 +0.006 C BRANCH 15 16 ATOM 16 C LIG 1 5.629 -1.127 -0.991 0.00 0.00 +0.017 C BRANCH 16 17 ATOM 17 C LIG 1 5.810 -2.210 -2.055 0.00 0.00 +0.105 C BRANCH 17 18 ATOM 18 N LIG 1 5.331 -3.496 -1.546 0.00 0.00 -0.195 NA ATOM 19 H LIG 1 4.343 -3.594 -1.315 0.00 0.00 +0.148 HD BRANCH 18 20 ATOM 20 S LIG 1 6.044 -4.917 -2.075 0.00 0.00 +0.027 S ATOM 21 O LIG 1 5.290 -5.990 -1.466 0.00 0.00 -0.158 OA ATOM 22 O LIG 1 7.475 -4.796 -1.910 0.00 0.00 -0.158 OA ATOM 23 C LIG 1 5.671 -4.907 -3.818 0.00 0.00 +0.214 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 7 14 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.910 0.129 2.561 0.00 0.00 -0.294 N ATOM 25 C LIG 1 -2.782 -0.286 1.545 0.00 0.00 +0.224 C ATOM 26 O LIG 1 -3.873 0.267 1.387 0.00 0.00 -0.275 OA BRANCH 25 27 ATOM 27 C LIG 1 -2.368 -1.497 0.701 0.00 0.00 +0.125 C ATOM 28 C LIG 1 -3.057 -1.609 -0.675 0.00 0.00 +0.109 C ATOM 29 C LIG 1 -2.943 -0.390 -1.541 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -4.214 0.097 -1.823 0.00 0.00 -0.013 A ATOM 31 C LIG 1 -4.400 1.228 -2.603 0.00 0.00 +0.047 A ATOM 32 C LIG 1 -3.269 1.861 -3.111 0.00 0.00 +0.159 A ATOM 33 C LIG 1 -1.990 1.370 -2.838 0.00 0.00 +0.159 A ATOM 34 F LIG 1 -0.913 1.988 -3.343 0.00 0.00 -0.202 F ATOM 35 F LIG 1 -3.418 2.956 -3.870 0.00 0.00 -0.202 F ATOM 36 C LIG 1 -5.236 -0.749 -1.158 0.00 0.00 +0.196 C ATOM 37 C LIG 1 -1.812 0.240 -2.043 0.00 0.00 +0.048 A ATOM 38 O LIG 1 -4.494 -1.816 -0.524 0.00 0.00 -0.363 OA ATOM 39 C LIG 1 -2.529 -2.858 -1.427 0.00 0.00 +0.056 C ATOM 40 C LIG 1 -1.918 -3.903 -0.487 0.00 0.00 +0.084 C ATOM 41 N LIG 1 -2.663 -4.023 0.760 0.00 0.00 -0.315 NA ATOM 42 H LIG 1 -3.636 -4.252 0.532 0.00 0.00 +0.122 HD ATOM 43 C LIG 1 -2.669 -2.764 1.523 0.00 0.00 +0.096 C ENDBRANCH 25 27 BRANCH 24 44 ATOM 44 C LIG 1 -2.357 1.164 3.477 0.00 0.00 +0.077 C ATOM 45 C LIG 1 -3.577 0.962 4.342 0.00 0.00 +0.024 C ATOM 46 C LIG 1 -2.222 1.010 4.972 0.00 0.00 +0.024 C ENDBRANCH 24 44 ENDBRANCH 1 24 TORSDOF 14