REMARK Name = BDB036377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.989 -1.624 -0.560 0.00 0.00 -0.028 A ATOM 2 C LIG 1 0.806 -2.708 -1.420 0.00 0.00 -0.040 A ATOM 3 C LIG 1 1.755 -3.262 -2.444 0.00 0.00 +0.036 C ATOM 4 C LIG 1 0.821 -4.141 -3.288 0.00 0.00 +0.009 C ATOM 5 C LIG 1 -0.293 -4.622 -2.351 0.00 0.00 +0.036 C ATOM 6 C LIG 1 -0.357 -3.486 -1.371 0.00 0.00 -0.044 A ATOM 7 C LIG 1 -1.373 -3.211 -0.470 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -1.228 -2.127 0.414 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -0.045 -1.351 0.356 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.266 -0.809 -0.607 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 3.289 2.164 -1.252 0.00 0.00 +0.191 C ATOM 12 O LIG 1 4.346 1.194 -1.254 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 5.176 1.170 -0.185 0.00 0.00 +0.242 A ATOM 14 C LIG 1 4.821 0.816 1.100 0.00 0.00 +0.168 A ATOM 15 C LIG 1 5.816 0.753 2.089 0.00 0.00 +0.055 A ATOM 16 C LIG 1 7.129 1.041 1.750 0.00 0.00 +0.061 A ATOM 17 C LIG 1 7.404 1.377 0.437 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 8.375 0.982 2.928 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 3.183 0.471 1.603 0.00 0.00 +0.066 S ATOM 20 O LIG 1 2.759 1.620 2.376 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 3.194 -0.851 2.192 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 2.226 0.417 0.227 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 6.459 1.438 -0.533 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 2.027 1.684 -0.512 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 3.869 4.119 0.398 0.00 0.00 +0.007 C ATOM 26 C LIG 1 3.714 3.633 -1.034 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 8 27 ATOM 27 C LIG 1 -2.351 -1.812 1.407 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 -3.307 -0.737 0.862 0.00 0.00 -0.031 A ATOM 29 C LIG 1 -4.621 -1.065 0.409 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -5.161 -2.468 0.449 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -5.433 -0.011 -0.074 0.00 0.00 +0.119 A ATOM 32 N LIG 1 -6.719 -0.037 -0.559 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 -7.068 1.200 -0.883 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 -6.025 1.998 -0.595 0.00 0.00 -0.243 N ATOM 35 C LIG 1 -6.127 3.417 -0.805 0.00 0.00 +0.175 C ATOM 36 C LIG 1 -4.956 1.292 -0.111 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -3.666 1.632 0.287 0.00 0.00 +0.157 A ATOM 38 C LIG 1 -2.867 0.604 0.798 0.00 0.00 +0.052 A BRANCH 37 39 ATOM 39 O LIG 1 -3.228 2.929 0.259 0.00 0.00 -0.404 OA BRANCH 39 40 ATOM 40 C LIG 1 -2.243 3.130 -0.751 0.00 0.00 +0.575 C ATOM 41 F LIG 1 -2.688 2.715 -1.958 0.00 0.00 -0.133 F ATOM 42 F LIG 1 -1.978 4.455 -0.839 0.00 0.00 -0.133 F ATOM 43 F LIG 1 -1.088 2.498 -0.453 0.00 0.00 -0.133 F ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 27 28 BRANCH 27 44 ATOM 44 C LIG 1 -1.811 -1.504 2.817 0.00 0.00 +0.133 C BRANCH 44 45 ATOM 45 C LIG 1 -2.905 -1.634 3.846 0.00 0.00 +0.306 C ATOM 46 O LIG 1 -3.592 -0.702 4.238 0.00 0.00 -0.251 OA BRANCH 45 47 ATOM 47 O LIG 1 -3.068 -2.898 4.302 0.00 0.00 -0.481 OA ATOM 48 H LIG 1 -2.437 -3.550 3.938 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 27 44 ENDBRANCH 8 27 TORSDOF 10