REMARK Name = BDB033950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.254 -1.625 0.735 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.183 -2.276 1.314 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.615 -2.863 0.712 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -2.791 -0.646 1.252 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.716 -2.217 -0.611 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 -4.881 -2.396 -1.797 0.00 0.00 +0.213 C ATOM 7 N LIG 1 -4.071 -1.753 -0.894 0.00 0.00 -0.304 N ATOM 8 H LIG 1 -4.245 -0.773 -0.682 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -4.580 -3.465 -2.317 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 -7.090 -2.410 -3.009 0.00 0.00 +0.013 C ATOM 11 C LIG 1 -6.168 -1.646 -2.075 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 -1.725 -1.889 -1.741 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 -1.520 -0.411 -1.934 0.00 0.00 +0.082 A ATOM 14 S LIG 1 0.057 0.208 -2.218 0.00 0.00 -0.072 S ATOM 15 C LIG 1 -0.570 1.811 -2.228 0.00 0.00 +0.041 A ATOM 16 C LIG 1 -1.956 1.755 -2.068 0.00 0.00 +0.079 A ATOM 17 C LIG 1 -2.689 2.959 -2.065 0.00 0.00 +0.030 A ATOM 18 C LIG 1 -2.020 4.181 -2.209 0.00 0.00 +0.022 A ATOM 19 C LIG 1 -0.637 4.207 -2.355 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 0.168 5.720 -2.526 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 0.115 3.030 -2.369 0.00 0.00 +0.037 A ATOM 22 N LIG 1 -2.484 0.485 -1.922 0.00 0.00 -0.244 NA ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 23 ATOM 23 C LIG 1 -0.453 -1.659 2.420 0.00 0.00 +0.162 C BRANCH 23 24 ATOM 24 C LIG 1 -0.059 -2.651 3.521 0.00 0.00 +0.018 C ATOM 25 C LIG 1 -1.254 -3.300 4.221 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -0.653 -4.485 4.970 0.00 0.00 +0.000 C ATOM 27 C LIG 1 0.652 -4.828 4.250 0.00 0.00 +0.000 C ATOM 28 C LIG 1 0.745 -3.871 3.066 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 29 ATOM 29 C LIG 1 0.804 -1.002 1.812 0.00 0.00 +0.234 C ATOM 30 N LIG 1 1.354 0.009 2.575 0.00 0.00 -0.314 N ATOM 31 H LIG 1 0.791 0.412 3.313 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 1.293 -1.396 0.753 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 2.481 0.784 2.091 0.00 0.00 +0.104 C BRANCH 33 34 ATOM 34 C LIG 1 2.031 1.865 1.112 0.00 0.00 +0.019 C BRANCH 34 35 ATOM 35 C LIG 1 3.170 2.740 0.584 0.00 0.00 +0.003 C BRANCH 35 36 ATOM 36 C LIG 1 4.200 1.960 -0.243 0.00 0.00 +0.015 C BRANCH 36 37 ATOM 37 C LIG 1 5.260 2.869 -0.886 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 4.707 3.835 -1.850 0.00 0.00 -0.308 NA ATOM 39 C LIG 1 5.693 4.880 -2.139 0.00 0.00 +0.104 C ATOM 40 C LIG 1 4.307 3.183 -3.100 0.00 0.00 +0.104 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 23 29 ENDBRANCH 2 23 TORSDOF 14