REMARK Name = BDB052111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.182 0.370 -2.485 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.117 0.039 -3.295 0.00 0.00 -0.291 N ATOM 3 C LIG 1 1.039 -0.804 -2.981 0.00 0.00 +0.132 C ATOM 4 C LIG 1 1.687 -1.089 -4.340 0.00 0.00 +0.031 C ATOM 5 C LIG 1 1.284 0.104 -5.200 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.105 0.452 -4.688 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -2.113 1.064 -2.914 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.995 -0.171 -1.996 0.00 0.00 +0.099 A ATOM 9 S LIG 1 2.439 1.493 -2.062 0.00 0.00 -0.078 S ATOM 10 C LIG 1 3.361 1.299 -0.632 0.00 0.00 +0.075 A ATOM 11 C LIG 1 3.275 -0.007 -0.197 0.00 0.00 +0.079 A ATOM 12 N LIG 1 2.537 -0.853 -1.004 0.00 0.00 -0.242 NA BRANCH 11 13 ATOM 13 C LIG 1 3.954 -0.503 0.989 0.00 0.00 +0.011 A ATOM 14 C LIG 1 3.635 -0.060 2.298 0.00 0.00 +0.010 A ATOM 15 C LIG 1 4.402 -0.599 3.354 0.00 0.00 +0.072 A ATOM 16 C LIG 1 4.135 -0.191 4.655 0.00 0.00 +0.028 A ATOM 17 C LIG 1 3.126 0.727 4.953 0.00 0.00 +0.002 A ATOM 18 C LIG 1 2.353 1.252 3.928 0.00 0.00 +0.001 A ATOM 19 N LIG 1 5.381 -1.500 3.164 0.00 0.00 -0.255 NA ATOM 20 C LIG 1 5.632 -1.917 1.907 0.00 0.00 +0.112 A ATOM 21 C LIG 1 2.602 0.861 2.613 0.00 0.00 +0.010 A ATOM 22 C LIG 1 4.955 -1.457 0.799 0.00 0.00 +0.030 A ENDBRANCH 11 13 ENDBRANCH 3 8 BRANCH 1 23 ATOM 23 C LIG 1 -1.243 -0.183 -1.039 0.00 0.00 +0.162 C BRANCH 23 24 ATOM 24 C LIG 1 -1.846 -1.610 -0.995 0.00 0.00 +0.018 C ATOM 25 C LIG 1 -1.782 -2.207 0.430 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -3.138 -2.222 1.126 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -4.174 -3.028 0.343 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -3.968 -2.979 -1.171 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -3.261 -1.700 -1.605 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 31 ATOM 30 C LIG 1 -1.421 1.787 0.445 0.00 0.00 +0.230 C ATOM 31 N LIG 1 -2.035 0.767 -0.252 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -2.935 1.001 -0.659 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 -0.203 1.862 0.601 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -2.400 2.836 1.015 0.00 0.00 +0.137 C ATOM 35 C LIG 1 -2.728 3.851 -0.076 0.00 0.00 +0.034 C BRANCH 34 37 ATOM 36 C LIG 1 -1.771 2.701 3.357 0.00 0.00 +0.101 C ATOM 37 N LIG 1 -1.797 3.543 2.166 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 -0.830 3.764 1.908 0.00 0.00 +0.122 HD ENDBRANCH 34 37 ENDBRANCH 30 34 ENDBRANCH 23 31 ENDBRANCH 1 23 TORSDOF 7