REMARK Name = BDB040975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.926 2.465 -0.627 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.740 1.351 -0.863 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.276 0.070 -1.079 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.392 -0.655 -1.563 0.00 0.00 +0.086 A ATOM 5 N LIG 1 -3.489 0.114 -1.575 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.150 -0.311 -0.914 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.042 0.930 -1.100 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.129 1.232 -0.883 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.456 2.239 -0.505 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.221 3.096 -0.044 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.241 -1.000 0.446 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.024 -0.345 1.663 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.088 -1.024 2.879 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.481 -2.356 2.889 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.593 -3.003 4.056 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.751 -3.027 1.706 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.637 -2.351 0.490 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.130 1.939 -0.162 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.826 2.595 1.039 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.831 3.251 1.752 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.143 3.242 1.280 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.457 2.562 0.104 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -5.458 1.899 -0.610 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.415 0.767 -0.612 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.792 1.559 -0.099 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.268 -0.161 -1.161 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.926 -0.931 -2.051 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.660 -0.177 -0.634 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.968 0.253 0.664 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.293 0.207 1.136 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.302 -0.276 0.289 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.994 -0.716 -1.002 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.676 -0.675 -1.457 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 6.611 0.677 2.535 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.864 0.346 2.953 0.00 0.00 -0.166 F ATOM 36 F LIG 1 6.514 2.028 2.657 0.00 0.00 -0.166 F ATOM 37 F LIG 1 5.760 0.159 3.464 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -0.881 4.624 -1.847 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.369 3.860 -0.621 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.447 -2.070 -2.038 0.00 0.00 +0.165 C BRANCH 40 41 ATOM 41 N LIG 1 -2.424 -2.958 -0.906 0.00 0.00 -0.275 N ATOM 42 H LIG 1 -2.204 -2.620 0.023 0.00 0.00 +0.152 HD ATOM 43 C LIG 1 -2.514 -4.301 -1.056 0.00 0.00 +0.400 C ATOM 44 O LIG 1 -2.699 -4.881 -2.113 0.00 0.00 -0.226 OA BRANCH 43 45 ATOM 45 O LIG 1 -2.338 -4.892 0.150 0.00 0.00 -0.454 OA ATOM 46 C LIG 1 -2.381 -6.316 0.108 0.00 0.00 +0.282 C ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 9