REMARK Name = BDB040932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.368 1.267 -0.141 0.00 0.00 -0.238 N ATOM 2 C LIG 1 -1.770 -0.043 0.150 0.00 0.00 +0.137 A ATOM 3 C LIG 1 -1.353 -1.175 -0.527 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.919 -2.261 0.188 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -2.559 -1.839 1.281 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -1.875 -3.719 -0.094 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.542 -1.096 -1.770 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.101 0.293 -1.983 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.659 -0.491 1.131 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.579 1.487 -1.274 0.00 0.00 +0.243 C ATOM 11 O LIG 1 -0.340 2.638 -1.673 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.431 -2.265 -1.863 0.00 0.00 -0.037 A ATOM 13 C LIG 1 0.575 -2.930 -3.096 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.488 -3.977 -3.243 0.00 0.00 +0.038 A ATOM 15 C LIG 1 2.269 -4.363 -2.162 0.00 0.00 +0.123 A ATOM 16 F LIG 1 3.147 -5.364 -2.307 0.00 0.00 -0.205 F ATOM 17 C LIG 1 2.156 -3.723 -0.937 0.00 0.00 +0.038 A ATOM 18 C LIG 1 1.243 -2.678 -0.788 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -3.725 0.171 1.802 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -4.194 -0.349 3.018 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -5.255 0.270 3.684 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -5.865 1.393 3.130 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.428 1.890 1.903 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.368 1.275 1.232 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 1.559 0.407 -1.801 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.133 0.151 -2.593 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.150 0.403 -0.556 0.00 0.00 +0.245 C ATOM 28 O LIG 1 1.521 0.415 0.494 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 3.635 0.333 -0.534 0.00 0.00 +0.037 A ATOM 30 C LIG 1 4.255 -0.309 0.547 0.00 0.00 +0.025 A ATOM 31 C LIG 1 5.653 -0.417 0.609 0.00 0.00 +0.056 A ATOM 32 C LIG 1 6.422 0.154 -0.417 0.00 0.00 +0.012 A ATOM 33 C LIG 1 5.808 0.812 -1.485 0.00 0.00 +0.001 A ATOM 34 C LIG 1 4.417 0.904 -1.545 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 C LIG 1 6.311 -1.105 1.780 0.00 0.00 +0.417 C ATOM 36 F LIG 1 6.435 -0.288 2.860 0.00 0.00 -0.166 F ATOM 37 F LIG 1 5.618 -2.197 2.208 0.00 0.00 -0.166 F ATOM 38 F LIG 1 7.568 -1.552 1.501 0.00 0.00 -0.166 F ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 39 ATOM 39 C LIG 1 -1.414 2.377 0.803 0.00 0.00 +0.222 C BRANCH 39 42 ATOM 40 C LIG 1 -3.058 5.732 0.394 0.00 0.00 +0.109 C ATOM 41 C LIG 1 -2.502 4.531 1.111 0.00 0.00 +0.211 C ATOM 42 N LIG 1 -2.151 3.497 0.279 0.00 0.00 -0.299 N ATOM 43 H LIG 1 -1.894 3.739 -0.672 0.00 0.00 +0.150 HD ATOM 44 O LIG 1 -2.379 4.500 2.330 0.00 0.00 -0.276 OA ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 7