REMARK Name = BDB009752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.821 0.113 -0.129 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -0.491 -0.030 0.555 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.543 -0.546 -0.464 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.647 0.384 -1.691 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.420 1.279 -1.978 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.577 2.691 -1.370 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.873 0.675 -1.405 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.921 0.770 -2.044 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.470 -0.807 1.872 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.541 -2.209 1.925 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.521 -2.882 3.151 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.428 -2.161 4.337 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.404 -2.990 5.843 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.353 -0.771 4.310 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.373 -0.099 3.086 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.940 -0.788 0.099 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.600 0.177 0.878 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.876 -0.077 1.384 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.660 1.113 2.349 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.518 -1.282 1.115 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.881 -2.241 0.329 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.603 -1.994 -0.178 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 2.079 -0.427 0.475 0.00 0.00 +0.125 C BRANCH 23 24 ATOM 24 C LIG 1 3.253 0.565 0.513 0.00 0.00 +0.063 A ATOM 25 N LIG 1 4.508 0.079 0.343 0.00 0.00 -0.238 NA ATOM 26 C LIG 1 5.530 0.956 0.414 0.00 0.00 +0.130 A ATOM 27 CL LIG 1 7.079 0.266 0.159 0.00 0.00 -0.062 Cl ATOM 28 C LIG 1 5.390 2.304 0.684 0.00 0.00 +0.040 A ATOM 29 C LIG 1 4.107 2.788 0.898 0.00 0.00 +0.005 A ATOM 30 C LIG 1 3.027 1.911 0.821 0.00 0.00 +0.025 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 31 C LIG 1 2.805 -1.986 -1.509 0.00 0.00 +0.006 C ATOM 32 C LIG 1 2.435 -1.847 -0.039 0.00 0.00 +0.025 C ENDBRANCH 23 32 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -0.206 1.424 -3.516 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -1.366 1.983 -4.308 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -2.472 2.245 -3.867 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -1.053 2.160 -5.613 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -0.134 1.912 -5.836 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8