REMARK Name = BDB009897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.187 -0.520 -0.049 0.00 0.00 -0.287 N ATOM 2 C LIG 1 -0.775 -0.117 -1.108 0.00 0.00 +0.132 C ATOM 3 C LIG 1 -2.255 -0.119 -0.641 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -2.404 0.645 0.683 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.400 0.243 1.777 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.932 -0.993 2.543 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.002 -0.143 1.278 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.917 -0.246 2.096 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.424 1.239 -1.726 0.00 0.00 +0.062 A ATOM 10 N LIG 1 -0.288 2.292 -0.886 0.00 0.00 -0.257 NA ATOM 11 C LIG 1 0.056 3.493 -1.415 0.00 0.00 +0.131 A ATOM 12 C LIG 1 0.255 3.700 -2.767 0.00 0.00 +0.059 A ATOM 13 CL LIG 1 0.678 5.247 -3.374 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 0.097 2.620 -3.627 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -0.246 1.372 -3.104 0.00 0.00 +0.026 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.965 -1.473 -0.624 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.373 -1.492 -0.662 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.076 -2.698 -0.657 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.795 -2.683 -0.701 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.395 -3.909 -0.616 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.003 -3.911 -0.579 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.295 -2.705 -0.585 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.604 -0.878 -0.421 0.00 0.00 +0.097 C BRANCH 23 25 ATOM 24 C LIG 1 2.994 -2.403 -1.996 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.653 -1.752 -1.701 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.482 0.383 -0.521 0.00 0.00 +0.188 C BRANCH 26 27 ATOM 27 S LIG 1 4.093 0.253 0.243 0.00 0.00 -0.030 S ATOM 28 O LIG 1 4.518 -1.134 0.251 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 4.929 1.254 -0.401 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 3.849 0.763 1.938 0.00 0.00 +0.162 C ATOM 31 C LIG 1 5.170 0.963 2.656 0.00 0.00 +0.028 C ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 32 ATOM 32 C LIG 1 -1.264 1.383 2.824 0.00 0.00 +0.136 C BRANCH 32 33 ATOM 33 C LIG 1 -0.579 2.636 2.312 0.00 0.00 +0.306 C ATOM 34 O LIG 1 0.625 2.750 2.140 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -1.433 3.658 2.073 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -2.369 3.457 2.253 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10