REMARK Name = BDB040181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.622 0.509 -0.276 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.338 0.888 -0.362 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.381 0.090 0.153 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -1.700 -1.117 0.768 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.034 -1.566 0.877 0.00 0.00 -0.034 A ATOM 6 C LIG 1 -3.991 -0.683 0.342 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.057 0.554 0.041 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.105 -0.083 0.451 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.276 -1.166 0.978 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.215 0.825 0.130 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.567 0.646 0.355 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.441 1.670 -0.039 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.919 2.834 -0.651 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.536 3.003 -0.870 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.696 1.970 -0.467 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.207 1.851 -0.566 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 1.990 4.246 -1.525 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.938 5.201 -1.740 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.026 4.844 -0.776 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.439 3.988 -2.741 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.930 1.517 0.182 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.479 0.523 -0.739 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.328 0.840 -1.696 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.876 0.185 -0.433 0.00 0.00 +0.017 C ATOM 25 C LIG 1 7.934 -0.719 0.831 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.844 -1.674 0.030 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.218 -1.093 -1.256 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.862 1.331 -0.569 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -3.417 -2.988 1.635 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -3.195 -2.939 3.188 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -2.444 -4.277 3.119 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -2.317 -4.114 1.598 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -4.822 -3.467 1.179 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C LIG 1 -5.299 -4.784 1.691 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -5.406 -5.936 0.955 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -5.101 -6.128 -0.437 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -5.895 -6.883 1.800 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -6.097 -6.353 2.982 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -5.737 -5.029 2.911 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 1 40 ATOM 40 N LIG 1 -4.639 1.351 -0.771 0.00 0.00 -0.327 N ATOM 41 H LIG 1 -5.242 0.796 -1.374 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -4.146 2.554 -1.463 0.00 0.00 +0.127 C BRANCH 42 43 ATOM 43 C LIG 1 -3.735 3.633 -0.477 0.00 0.00 +0.203 C BRANCH 43 44 ATOM 44 S LIG 1 -2.824 4.932 -1.289 0.00 0.00 +0.031 S ATOM 45 O LIG 1 -2.628 6.024 -0.361 0.00 0.00 -0.158 OA ATOM 46 O LIG 1 -1.713 4.349 -2.009 0.00 0.00 -0.158 OA BRANCH 44 48 ATOM 47 C LIG 1 -4.901 6.453 -2.075 0.00 0.00 +0.127 C ATOM 48 N LIG 1 -3.899 5.461 -2.472 0.00 0.00 -0.198 NA ATOM 49 H LIG 1 -3.395 5.669 -3.338 0.00 0.00 +0.147 HD ENDBRANCH 44 48 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 13