REMARK Name = BDB001308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.896 0.461 -0.490 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -3.090 0.760 0.447 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.664 -0.110 -0.688 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.683 0.293 0.209 0.00 0.00 -0.285 N ATOM 5 C LIG 1 0.676 -0.235 0.029 0.00 0.00 +0.116 C ATOM 6 C LIG 1 1.649 0.929 -0.228 0.00 0.00 +0.043 C ATOM 7 C LIG 1 1.699 1.843 1.019 0.00 0.00 +0.010 C ATOM 8 C LIG 1 0.446 1.740 1.898 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.821 1.448 1.098 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -1.446 -0.888 -1.612 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -4.056 0.091 -1.307 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -5.040 1.278 -1.403 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -7.057 2.159 -2.394 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -6.162 1.015 -2.308 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -5.808 0.784 -3.237 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -4.665 -1.270 -0.885 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -5.474 -1.435 0.426 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -6.931 -0.954 0.328 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -7.719 -1.318 1.587 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -7.046 -0.781 2.848 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -5.586 -1.219 2.942 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -4.803 -0.859 1.678 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 3.043 0.491 -0.805 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 3.705 -0.584 0.070 0.00 0.00 -0.015 A ATOM 25 C LIG 1 4.488 -0.265 1.197 0.00 0.00 +0.018 A ATOM 26 C LIG 1 5.090 -1.261 1.989 0.00 0.00 +0.055 A ATOM 27 C LIG 1 4.878 -2.609 1.665 0.00 0.00 +0.012 A ATOM 28 C LIG 1 4.101 -2.952 0.562 0.00 0.00 +0.001 A ATOM 29 C LIG 1 3.525 -1.952 -0.224 0.00 0.00 +0.006 A BRANCH 26 30 ATOM 30 C LIG 1 5.929 -0.891 3.190 0.00 0.00 +0.417 C ATOM 31 F LIG 1 6.415 0.383 3.139 0.00 0.00 -0.166 F ATOM 32 F LIG 1 7.016 -1.696 3.346 0.00 0.00 -0.166 F ATOM 33 F LIG 1 5.229 -0.977 4.357 0.00 0.00 -0.166 F ENDBRANCH 26 30 ENDBRANCH 23 24 BRANCH 23 34 ATOM 34 O LIG 1 2.841 -0.079 -2.116 0.00 0.00 -0.384 OA ATOM 35 H LIG 1 1.899 -0.018 -2.361 0.00 0.00 +0.211 HD ENDBRANCH 23 34 BRANCH 23 36 ATOM 36 C LIG 1 3.925 1.754 -1.058 0.00 0.00 +0.040 C BRANCH 36 37 ATOM 37 C LIG 1 5.128 1.608 -2.011 0.00 0.00 +0.005 C BRANCH 37 38 ATOM 38 C LIG 1 6.285 0.766 -1.472 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 7.484 0.779 -2.420 0.00 0.00 +0.159 C BRANCH 39 40 ATOM 40 O LIG 1 8.649 0.200 -1.826 0.00 0.00 -0.383 OA ATOM 41 C LIG 1 8.543 -1.199 -1.599 0.00 0.00 +0.193 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 23 36 ENDBRANCH 6 23 TORSDOF 14