REMARK Name = BDB037498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.187 1.792 -2.239 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.778 1.042 -1.544 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.846 -0.335 -1.555 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.170 -0.644 -1.143 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.811 0.466 -0.739 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 0.245 -1.185 -2.111 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.533 -0.346 -2.300 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.887 1.462 -0.817 0.00 0.00 -0.217 N ATOM 9 C LIG 1 1.208 1.048 -2.883 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.899 1.523 -3.788 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.398 -2.400 -1.201 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.450 -2.313 0.206 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.594 -3.460 0.990 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.699 -4.700 0.376 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.842 -5.799 1.128 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.662 -4.816 -1.006 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.514 -3.671 -1.792 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -2.096 2.651 -0.067 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -1.015 3.413 0.389 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -1.241 4.561 1.152 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.542 4.942 1.474 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.622 4.171 1.048 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.402 3.021 0.288 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 C LIG 1 -2.836 -1.961 -1.216 0.00 0.00 +0.268 C ATOM 25 N LIG 1 -3.646 -2.368 -0.148 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -4.345 -3.639 -0.290 0.00 0.00 +0.133 C ATOM 27 O LIG 1 -2.671 -2.667 -2.211 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.637 -1.721 1.184 0.00 0.00 +0.176 C ATOM 29 C LIG 1 -4.961 -1.003 1.450 0.00 0.00 +0.044 C BRANCH 28 30 ATOM 30 C LIG 1 -3.334 -2.670 2.284 0.00 0.00 +0.085 C ATOM 31 N LIG 1 -3.094 -3.405 3.151 0.00 0.00 -0.195 NA ENDBRANCH 28 30 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 7 32 ATOM 32 N LIG 1 2.314 -0.098 -1.079 0.00 0.00 -0.299 N ATOM 33 H LIG 1 1.945 0.564 -0.412 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 3.389 -0.891 -0.745 0.00 0.00 +0.245 C ATOM 35 O LIG 1 3.797 -1.813 -1.440 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 4.025 -0.603 0.567 0.00 0.00 +0.037 A ATOM 37 C LIG 1 4.107 0.699 1.077 0.00 0.00 +0.025 A ATOM 38 C LIG 1 4.694 0.936 2.332 0.00 0.00 +0.056 A ATOM 39 C LIG 1 5.217 -0.149 3.054 0.00 0.00 +0.012 A ATOM 40 C LIG 1 5.151 -1.444 2.538 0.00 0.00 +0.001 A ATOM 41 C LIG 1 4.558 -1.671 1.296 0.00 0.00 +0.013 A BRANCH 38 42 ATOM 42 C LIG 1 4.793 2.342 2.871 0.00 0.00 +0.417 C ATOM 43 F LIG 1 3.726 3.112 2.515 0.00 0.00 -0.166 F ATOM 44 F LIG 1 5.895 2.997 2.418 0.00 0.00 -0.166 F ATOM 45 F LIG 1 4.851 2.396 4.230 0.00 0.00 -0.166 F ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 7 32 BRANCH 1 47 ATOM 46 C LIG 1 1.033 4.141 -2.439 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -0.069 3.140 -2.768 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 9