REMARK Name = BDB037019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.605 -0.347 -0.053 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -1.246 -0.212 0.046 0.00 0.00 +0.256 C ATOM 3 O LIG 1 -0.520 0.582 -0.525 0.00 0.00 -0.269 OA ATOM 4 C LIG 1 -0.785 -1.212 1.013 0.00 0.00 +0.070 A ATOM 5 C LIG 1 -1.912 -1.856 1.496 0.00 0.00 +0.051 A ATOM 6 C LIG 1 -1.839 -2.852 2.446 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -0.566 -3.200 2.895 0.00 0.00 +0.003 A ATOM 8 C LIG 1 0.584 -2.547 2.396 0.00 0.00 +0.024 A ATOM 9 C LIG 1 0.501 -1.507 1.454 0.00 0.00 +0.040 A ATOM 10 C LIG 1 -3.077 -1.277 0.831 0.00 0.00 +0.255 C ATOM 11 O LIG 1 -4.226 -1.587 1.078 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 -6.846 2.726 -1.709 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -5.846 2.066 -1.446 0.00 0.00 +0.219 C ATOM 14 N LIG 1 -5.101 2.326 -0.322 0.00 0.00 -0.255 N ATOM 15 H LIG 1 -5.464 3.042 0.292 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -3.994 1.646 0.136 0.00 0.00 +0.240 C ATOM 17 O LIG 1 -3.479 1.947 1.211 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 -3.434 0.579 -0.810 0.00 0.00 +0.171 C ATOM 19 C LIG 1 -4.569 -0.085 -1.586 0.00 0.00 +0.041 C ATOM 20 C LIG 1 -5.332 0.979 -2.362 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 9 21 ATOM 21 N LIG 1 1.616 -0.898 0.876 0.00 0.00 -0.338 N ATOM 22 H LIG 1 1.359 -0.015 0.422 0.00 0.00 +0.146 HD BRANCH 21 23 ATOM 23 C LIG 1 2.850 -0.757 1.658 0.00 0.00 +0.160 C BRANCH 23 24 ATOM 24 C LIG 1 3.931 0.060 1.028 0.00 0.00 +0.100 A ATOM 25 N LIG 1 4.963 0.559 1.781 0.00 0.00 -0.133 NA ATOM 26 N LIG 1 5.769 1.242 0.980 0.00 0.00 -0.065 NA ATOM 27 N LIG 1 5.268 1.161 -0.263 0.00 0.00 -0.251 N ATOM 28 C LIG 1 4.109 0.446 -0.285 0.00 0.00 +0.135 A BRANCH 27 29 ATOM 29 C LIG 1 5.911 1.844 -1.364 0.00 0.00 +0.156 C BRANCH 29 30 ATOM 30 C LIG 1 6.562 0.899 -2.356 0.00 0.00 +0.103 C ATOM 31 BR LIG 1 8.216 0.150 -1.651 0.00 0.00 -0.090 Br ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 9 21 TORSDOF 6