REMARK Name = BDB052133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.971 0.602 0.208 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.005 1.356 0.825 0.00 0.00 -0.291 N ATOM 3 C LIG 1 1.254 1.675 0.130 0.00 0.00 +0.132 C ATOM 4 C LIG 1 1.752 2.949 0.825 0.00 0.00 +0.031 C ATOM 5 C LIG 1 1.177 2.836 2.234 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.185 2.208 1.990 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -0.803 0.120 -0.917 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.289 0.566 0.203 0.00 0.00 +0.100 A ATOM 9 S LIG 1 2.165 -0.763 1.287 0.00 0.00 -0.070 S ATOM 10 C LIG 1 3.646 -1.407 0.692 0.00 0.00 +0.040 A ATOM 11 C LIG 1 4.163 -0.554 -0.286 0.00 0.00 +0.086 A ATOM 12 C LIG 1 5.393 -0.894 -0.916 0.00 0.00 +0.009 A ATOM 13 C LIG 1 6.038 -2.086 -0.522 0.00 0.00 +0.010 A ATOM 14 C LIG 1 5.499 -2.916 0.456 0.00 0.00 +0.002 A ATOM 15 C LIG 1 4.296 -2.590 1.079 0.00 0.00 +0.017 A ATOM 16 N LIG 1 3.379 0.569 -0.537 0.00 0.00 -0.242 NA BRANCH 12 17 ATOM 17 C LIG 1 5.965 -0.020 -1.953 0.00 0.00 -0.013 A ATOM 18 C LIG 1 6.354 -0.539 -3.198 0.00 0.00 +0.047 A ATOM 19 C LIG 1 6.907 0.291 -4.169 0.00 0.00 +0.124 A ATOM 20 F LIG 1 7.270 -0.229 -5.350 0.00 0.00 -0.205 F ATOM 21 C LIG 1 7.092 1.647 -3.936 0.00 0.00 +0.038 A ATOM 22 C LIG 1 6.713 2.184 -2.710 0.00 0.00 +0.003 A ATOM 23 C LIG 1 6.156 1.356 -1.729 0.00 0.00 +0.009 A ENDBRANCH 12 17 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 C LIG 1 -2.265 0.307 1.006 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 C LIG 1 -2.048 -0.847 2.015 0.00 0.00 +0.018 C ATOM 26 C LIG 1 -3.206 -0.887 3.035 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -3.232 -2.207 3.796 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -3.471 -3.394 2.863 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -3.014 -3.144 1.426 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -1.796 -2.228 1.365 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 -4.112 1.033 -0.451 0.00 0.00 +0.230 C ATOM 32 N LIG 1 -3.321 0.011 0.040 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -3.099 -0.725 -0.621 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -4.104 2.171 0.018 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -4.974 0.634 -1.671 0.00 0.00 +0.137 C ATOM 36 C LIG 1 -4.191 0.999 -2.932 0.00 0.00 +0.034 C BRANCH 35 38 ATOM 37 C LIG 1 -7.167 1.079 -2.678 0.00 0.00 +0.101 C ATOM 38 N LIG 1 -6.284 1.298 -1.548 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -6.128 2.299 -1.402 0.00 0.00 +0.122 HD ENDBRANCH 35 38 ENDBRANCH 31 35 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 7