REMARK Name = BDB037851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.618 1.960 -1.129 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.390 0.962 -0.509 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.259 -0.400 -0.743 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -1.917 -1.016 0.361 0.00 0.00 +0.090 A ATOM 5 N LIG 1 -2.458 -0.076 1.157 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 -0.453 -0.819 -1.931 0.00 0.00 +0.102 C ATOM 7 C LIG 1 0.819 0.040 -1.964 0.00 0.00 +0.173 C ATOM 8 N LIG 1 -2.412 1.065 0.425 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.425 1.542 -1.998 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.116 2.352 -2.622 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.340 -2.321 -2.031 0.00 0.00 +0.051 A ATOM 12 N LIG 1 -1.461 -2.965 -2.469 0.00 0.00 -0.259 NA ATOM 13 C LIG 1 -1.389 -4.303 -2.684 0.00 0.00 +0.111 A ATOM 14 C LIG 1 -0.259 -5.058 -2.445 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.871 -4.403 -1.980 0.00 0.00 +0.003 A ATOM 16 C LIG 1 0.838 -3.023 -1.781 0.00 0.00 +0.024 A ENDBRANCH 6 11 BRANCH 8 17 ATOM 17 C LIG 1 -3.429 2.041 0.591 0.00 0.00 +0.067 A ATOM 18 C LIG 1 -4.110 2.124 1.814 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -5.140 3.052 1.979 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -5.510 3.881 0.922 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.862 3.776 -0.308 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.829 2.851 -0.480 0.00 0.00 +0.028 A ENDBRANCH 8 17 BRANCH 7 23 ATOM 23 N LIG 1 1.687 -0.093 -0.773 0.00 0.00 -0.299 N ATOM 24 H LIG 1 1.313 0.293 0.086 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 3.059 -0.132 -0.903 0.00 0.00 +0.245 C ATOM 26 O LIG 1 3.628 -0.322 -1.970 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 3.849 0.075 0.342 0.00 0.00 +0.037 A ATOM 28 C LIG 1 5.144 0.597 0.225 0.00 0.00 +0.025 A ATOM 29 C LIG 1 5.935 0.817 1.365 0.00 0.00 +0.056 A ATOM 30 C LIG 1 5.414 0.483 2.624 0.00 0.00 +0.012 A ATOM 31 C LIG 1 4.129 -0.051 2.744 0.00 0.00 +0.001 A ATOM 32 C LIG 1 3.347 -0.258 1.606 0.00 0.00 +0.013 A BRANCH 29 33 ATOM 33 C LIG 1 7.336 1.364 1.230 0.00 0.00 +0.417 C ATOM 34 F LIG 1 7.467 2.248 0.203 0.00 0.00 -0.166 F ATOM 35 F LIG 1 8.253 0.384 1.005 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.759 2.024 2.344 0.00 0.00 -0.166 F ENDBRANCH 29 33 ENDBRANCH 25 27 ENDBRANCH 7 23 BRANCH 1 38 ATOM 37 C LIG 1 0.469 3.592 0.378 0.00 0.00 +0.025 C ATOM 38 C LIG 1 -0.566 3.366 -0.718 0.00 0.00 +0.112 C ENDBRANCH 1 38 BRANCH 4 39 ATOM 39 C LIG 1 -2.048 -2.482 0.734 0.00 0.00 +0.128 C ATOM 40 C LIG 1 -2.327 -2.704 2.223 0.00 0.00 +0.035 C BRANCH 39 41 ATOM 41 N LIG 1 -3.142 -3.064 -0.106 0.00 0.00 -0.274 N ATOM 42 H LIG 1 -2.958 -2.812 -1.093 0.00 0.00 +0.158 HD BRANCH 41 43 ATOM 43 C LIG 1 -3.631 -4.295 0.084 0.00 0.00 +0.167 C ATOM 44 N LIG 1 -4.024 -5.373 0.223 0.00 0.00 -0.174 NA ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 4 39 TORSDOF 9