REMARK Name = BDB029936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.966 -2.373 0.206 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -1.379 -3.287 0.420 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -0.603 -0.986 -1.874 0.00 0.00 +0.262 C ATOM 4 N LIG 1 -0.427 -2.160 -1.166 0.00 0.00 -0.228 N ATOM 5 H LIG 1 0.326 -2.759 -1.491 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 0.079 -0.757 -2.869 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 -3.902 0.498 -0.763 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -2.940 -0.426 -1.196 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -1.619 -0.021 -1.425 0.00 0.00 +0.075 A ATOM 10 C LIG 1 -1.251 1.309 -1.250 0.00 0.00 +0.154 A ATOM 11 F LIG 1 0.018 1.696 -1.462 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -2.200 2.233 -0.824 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 -1.768 3.886 -0.593 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -3.519 1.835 -0.579 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 -8.687 0.201 0.532 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -7.362 -0.091 0.048 0.00 0.00 -0.339 N ATOM 17 C LIG 1 -6.303 0.772 0.011 0.00 0.00 +0.115 A ATOM 18 C LIG 1 -5.262 0.041 -0.521 0.00 0.00 +0.089 A ATOM 19 N LIG 1 -5.679 -1.243 -0.803 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 -6.944 -1.289 -0.452 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 -0.230 -1.669 1.563 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.636 -2.500 2.676 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.514 -0.253 1.541 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 1.523 -1.966 1.278 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 2.242 -0.841 0.515 0.00 0.00 +0.012 C ATOM 26 C LIG 1 3.486 -1.381 -0.224 0.00 0.00 +0.007 C ATOM 27 C LIG 1 4.774 -1.148 0.559 0.00 0.00 +0.022 C ATOM 28 C LIG 1 5.042 0.349 0.782 0.00 0.00 +0.074 C ATOM 29 C LIG 1 3.747 1.170 0.903 0.00 0.00 +0.022 C ATOM 30 C LIG 1 2.596 0.334 1.453 0.00 0.00 +0.007 C BRANCH 28 31 ATOM 31 N LIG 1 5.869 0.886 -0.289 0.00 0.00 -0.297 N ATOM 32 H LIG 1 5.638 0.648 -1.242 0.00 0.00 +0.151 HD ATOM 33 C LIG 1 6.683 1.961 -0.097 0.00 0.00 +0.297 C ATOM 34 O LIG 1 6.922 2.493 0.977 0.00 0.00 -0.253 OA ATOM 35 N LIG 1 7.263 2.392 -1.245 0.00 0.00 -0.313 N ATOM 36 H LIG 1 6.702 2.377 -2.083 0.00 0.00 +0.146 HD ATOM 37 H LIG 1 7.792 3.245 -1.114 0.00 0.00 +0.146 HD ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 7