REMARK Name = BDB031941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.123 0.474 1.192 0.00 0.00 +0.154 A ATOM 2 C LIG 1 0.283 0.211 1.224 0.00 0.00 +0.041 A ATOM 3 C LIG 1 0.827 1.234 1.989 0.00 0.00 +0.068 A ATOM 4 C LIG 1 2.195 1.343 2.265 0.00 0.00 +0.031 A ATOM 5 C LIG 1 3.071 0.379 1.730 0.00 0.00 -0.041 A ATOM 6 C LIG 1 2.524 -0.668 0.969 0.00 0.00 +0.005 A ATOM 7 N LIG 1 -0.239 2.009 2.347 0.00 0.00 -0.275 N ATOM 8 H LIG 1 -0.229 2.863 2.895 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 1.150 -0.767 0.702 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.420 1.567 1.902 0.00 0.00 -0.157 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 4.558 0.438 1.997 0.00 0.00 +0.040 C ATOM 12 C LIG 1 5.568 0.654 0.890 0.00 0.00 +0.081 C ATOM 13 C LIG 1 5.252 0.838 -0.567 0.00 0.00 -0.009 A ATOM 14 C LIG 1 6.258 0.190 -1.305 0.00 0.00 +0.038 A ATOM 15 C LIG 1 6.290 0.156 -2.684 0.00 0.00 +0.025 A ATOM 16 C LIG 1 5.259 0.809 -3.361 0.00 0.00 +0.022 A ATOM 17 C LIG 1 4.245 1.470 -2.646 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 2.990 2.269 -3.512 0.00 0.00 -0.084 Cl ATOM 19 N LIG 1 7.186 -0.378 -0.430 0.00 0.00 -0.284 N ATOM 20 H LIG 1 8.014 -0.886 -0.700 0.00 0.00 +0.155 HD ATOM 21 C LIG 1 4.237 1.494 -1.247 0.00 0.00 +0.026 A ATOM 22 C LIG 1 6.856 -0.137 0.892 0.00 0.00 +0.228 C ATOM 23 O LIG 1 7.469 -0.486 1.886 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 5.320 1.743 1.894 0.00 0.00 +0.031 C ENDBRANCH 5 11 BRANCH 1 25 ATOM 25 N LIG 1 -1.988 -0.347 0.554 0.00 0.00 -0.280 N ATOM 26 H LIG 1 -1.617 -1.140 0.046 0.00 0.00 +0.155 HD BRANCH 25 28 ATOM 27 C LIG 1 -4.111 -1.195 -0.225 0.00 0.00 +0.162 A ATOM 28 C LIG 1 -3.309 -0.091 0.121 0.00 0.00 +0.166 A ATOM 29 N LIG 1 -3.807 1.165 0.060 0.00 0.00 -0.235 NA ATOM 30 C LIG 1 -5.084 1.337 -0.357 0.00 0.00 +0.140 A ATOM 31 C LIG 1 -5.893 0.292 -0.762 0.00 0.00 +0.109 A ATOM 32 C LIG 1 -5.408 -1.006 -0.693 0.00 0.00 +0.077 A BRANCH 31 33 ATOM 33 S LIG 1 -7.527 0.626 -1.316 0.00 0.00 -0.004 S ATOM 34 O LIG 1 -7.988 1.815 -0.627 0.00 0.00 -0.170 OA ATOM 35 O LIG 1 -8.277 -0.616 -1.237 0.00 0.00 -0.170 OA ATOM 36 C LIG 1 -7.312 1.025 -3.032 0.00 0.00 +0.200 C ENDBRANCH 31 33 BRANCH 27 37 ATOM 37 O LIG 1 -3.609 -2.474 -0.176 0.00 0.00 -0.489 OA BRANCH 37 39 ATOM 38 C LIG 1 -3.410 -4.494 1.078 0.00 0.00 +0.048 C ATOM 39 C LIG 1 -3.869 -3.047 1.115 0.00 0.00 +0.226 C ENDBRANCH 37 39 ENDBRANCH 27 37 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 6