REMARK Name = BDB063663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.423 1.735 -0.150 0.00 0.00 -0.009 A ATOM 2 C LIG 1 -0.168 1.306 -0.615 0.00 0.00 +0.030 A ATOM 3 C LIG 1 0.847 0.928 0.277 0.00 0.00 +0.035 A ATOM 4 C LIG 1 0.604 1.006 1.648 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.633 1.448 2.122 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -1.639 1.815 1.230 0.00 0.00 +0.007 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.076 0.517 -0.282 0.00 0.00 -0.269 N ATOM 8 H LIG 1 2.118 0.493 -1.288 0.00 0.00 +0.156 HD ATOM 9 C LIG 1 3.152 -0.062 0.379 0.00 0.00 +0.308 C ATOM 10 N LIG 1 4.227 -0.189 -0.491 0.00 0.00 -0.269 N ATOM 11 H LIG 1 4.184 0.381 -1.321 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 3.154 -0.411 1.552 0.00 0.00 -0.252 OA BRANCH 10 13 ATOM 13 C LIG 1 5.458 -0.833 -0.244 0.00 0.00 +0.036 A ATOM 14 C LIG 1 6.470 -0.670 -1.199 0.00 0.00 +0.038 A ATOM 15 C LIG 1 7.710 -1.289 -1.024 0.00 0.00 +0.020 A ATOM 16 BR LIG 1 9.065 -1.052 -2.321 0.00 0.00 -0.050 Br ATOM 17 C LIG 1 7.957 -2.079 0.095 0.00 0.00 +0.015 A ATOM 18 C LIG 1 6.952 -2.252 1.043 0.00 0.00 +0.003 A ATOM 19 C LIG 1 5.708 -1.634 0.873 0.00 0.00 +0.023 A ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 1 20 ATOM 20 C LIG 1 -2.497 2.156 -1.129 0.00 0.00 +0.264 C BRANCH 20 21 ATOM 21 O LIG 1 -3.823 1.796 -0.735 0.00 0.00 -0.487 OA BRANCH 21 23 ATOM 22 C LIG 1 -5.255 0.120 0.128 0.00 0.00 +0.078 A ATOM 23 C LIG 1 -4.168 0.473 -0.689 0.00 0.00 +0.133 A ATOM 24 C LIG 1 -3.546 -0.525 -1.447 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -3.989 -1.851 -1.380 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -5.061 -2.195 -0.560 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -5.696 -1.211 0.195 0.00 0.00 +0.017 A BRANCH 22 31 ATOM 28 N LIG 1 -7.307 1.117 0.933 0.00 0.00 -0.325 N ATOM 29 H LIG 1 -7.773 1.884 1.401 0.00 0.00 +0.145 HD ATOM 30 H LIG 1 -7.806 0.637 0.197 0.00 0.00 +0.145 HD ATOM 31 C LIG 1 -5.938 1.133 0.973 0.00 0.00 +0.245 C ATOM 32 O LIG 1 -5.336 1.935 1.673 0.00 0.00 -0.270 OA ENDBRANCH 22 31 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 6