REMARK Name = BDB030661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.623 -1.696 0.070 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.139 -0.371 -0.043 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -0.839 -0.054 0.355 0.00 0.00 +0.053 A ATOM 4 C LIG 1 0.001 -1.056 0.872 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -0.473 -2.370 0.983 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -1.776 -2.685 0.584 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.391 -4.066 -0.834 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.936 -4.161 -0.910 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.408 -3.216 -1.921 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.970 -2.739 -1.624 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.950 -1.968 -0.354 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.828 -2.520 0.710 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.300 -3.961 0.410 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 1.319 -0.723 1.280 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.801 0.541 1.198 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 3.044 0.550 1.658 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.376 -0.720 2.041 0.00 0.00 +0.167 A ATOM 18 C LIG 1 2.290 -1.541 1.805 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.651 -1.139 2.614 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.677 -0.236 2.770 0.00 0.00 -0.310 N ATOM 21 H LIG 1 6.489 -0.647 3.212 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.844 -2.301 2.973 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 5.707 1.165 2.395 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.048 1.833 2.670 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 8.277 1.244 1.959 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 8.342 1.243 0.506 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 7.746 0.094 -0.177 0.00 0.00 +0.112 C ATOM 28 C LIG 1 7.871 0.256 -1.701 0.00 0.00 +0.175 C ATOM 29 O LIG 1 7.190 1.409 -2.214 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 6.998 2.441 -1.238 0.00 0.00 +0.175 C ATOM 31 C LIG 1 8.121 2.514 -0.188 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -3.066 0.560 -0.554 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -3.948 0.110 -0.781 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -2.889 1.899 -0.815 0.00 0.00 +0.248 C ATOM 35 O LIG 1 -1.848 2.534 -0.714 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.109 2.611 -1.297 0.00 0.00 +0.038 A ATOM 37 C LIG 1 -5.398 2.250 -0.873 0.00 0.00 +0.028 A ATOM 38 C LIG 1 -6.525 2.946 -1.346 0.00 0.00 +0.091 A ATOM 39 C LIG 1 -6.337 4.005 -2.231 0.00 0.00 +0.135 A ATOM 40 F LIG 1 -7.395 4.684 -2.695 0.00 0.00 -0.205 F ATOM 41 C LIG 1 -5.064 4.385 -2.646 0.00 0.00 +0.039 A ATOM 42 C LIG 1 -3.948 3.690 -2.175 0.00 0.00 +0.016 A BRANCH 38 43 ATOM 43 C LIG 1 -7.916 2.587 -0.920 0.00 0.00 +0.420 C ATOM 44 F LIG 1 -8.725 2.261 -1.965 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -7.949 1.506 -0.087 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -8.543 3.588 -0.244 0.00 0.00 -0.166 F ENDBRANCH 38 43 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 10