REMARK Name = BDB034201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.531 2.734 0.507 0.00 0.00 +0.190 C ATOM 2 C LIG 1 2.029 2.795 0.049 0.00 0.00 +0.097 C ATOM 3 C LIG 1 2.247 4.080 -0.788 0.00 0.00 +0.022 C ATOM 4 C LIG 1 1.855 5.337 -0.012 0.00 0.00 +0.002 C ATOM 5 C LIG 1 0.418 5.275 0.487 0.00 0.00 +0.004 C ATOM 6 C LIG 1 0.160 4.003 1.290 0.00 0.00 +0.046 C ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.421 1.612 -0.760 0.00 0.00 -0.295 NA ATOM 8 C LIG 1 2.424 0.354 0.024 0.00 0.00 +0.094 C ATOM 9 C LIG 1 3.945 0.491 0.252 0.00 0.00 +0.047 C ATOM 10 C LIG 1 3.893 1.499 -0.917 0.00 0.00 +0.094 C BRANCH 9 11 ATOM 11 C LIG 1 4.878 -0.790 0.137 0.00 0.00 -0.042 A ATOM 12 C LIG 1 4.794 -1.705 -0.930 0.00 0.00 +0.007 A ATOM 13 C LIG 1 5.619 -2.836 -1.021 0.00 0.00 +0.046 A ATOM 14 C LIG 1 6.566 -3.092 -0.035 0.00 0.00 +0.130 A ATOM 15 C LIG 1 6.677 -2.201 1.032 0.00 0.00 +0.046 A ATOM 16 C LIG 1 5.851 -1.074 1.113 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 7.428 -4.148 0.015 0.00 0.00 -0.406 OA BRANCH 17 18 ATOM 18 C LIG 1 7.369 -5.100 -1.033 0.00 0.00 +0.575 C ATOM 19 F LIG 1 7.668 -4.536 -2.223 0.00 0.00 -0.133 F ATOM 20 F LIG 1 6.150 -5.679 -1.102 0.00 0.00 -0.133 F ATOM 21 F LIG 1 8.278 -6.069 -0.788 0.00 0.00 -0.133 F ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 1 22 ATOM 22 O LIG 1 -0.318 2.649 -0.651 0.00 0.00 -0.487 OA BRANCH 22 29 ATOM 23 N LIG 1 -4.717 -1.181 0.579 0.00 0.00 -0.282 N ATOM 24 C LIG 1 -4.455 -1.074 -0.776 0.00 0.00 +0.248 C ATOM 25 O LIG 1 -5.030 -1.613 -1.701 0.00 0.00 -0.270 OA ATOM 26 C LIG 1 -3.345 -0.127 -0.922 0.00 0.00 +0.042 A ATOM 27 C LIG 1 -3.029 0.369 0.341 0.00 0.00 -0.015 A ATOM 28 C LIG 1 -2.017 1.304 0.498 0.00 0.00 +0.051 A ATOM 29 C LIG 1 -1.317 1.716 -0.642 0.00 0.00 +0.121 A ATOM 30 C LIG 1 -1.663 1.214 -1.913 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -2.687 0.277 -2.066 0.00 0.00 +0.017 A ATOM 32 C LIG 1 -3.939 -0.228 1.361 0.00 0.00 +0.144 C BRANCH 23 39 ATOM 33 O LIG 1 -8.881 -3.491 -1.202 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 -7.956 -3.039 -0.530 0.00 0.00 +0.219 C ATOM 35 N LIG 1 -8.070 -1.813 0.069 0.00 0.00 -0.255 N ATOM 36 H LIG 1 -8.919 -1.308 -0.139 0.00 0.00 +0.158 HD ATOM 37 C LIG 1 -7.154 -1.150 0.844 0.00 0.00 +0.240 C ATOM 38 O LIG 1 -7.367 0.004 1.220 0.00 0.00 -0.273 OA ATOM 39 C LIG 1 -5.852 -1.883 1.170 0.00 0.00 +0.163 C ATOM 40 C LIG 1 -5.915 -3.386 0.912 0.00 0.00 +0.041 C ATOM 41 C LIG 1 -6.659 -3.785 -0.350 0.00 0.00 +0.098 C ENDBRANCH 23 39 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 7