REMARK Name = BDB009826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.083 1.266 0.228 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.871 0.064 0.645 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.415 0.158 0.444 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.915 1.566 0.748 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.199 2.607 -0.116 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.734 4.000 0.286 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.700 2.536 0.186 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.051 3.580 0.288 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.394 -1.231 -0.016 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.360 -1.367 -1.415 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.045 -2.566 -2.007 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.413 -3.643 -1.205 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.930 -5.112 -1.933 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.369 -3.535 0.182 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.039 -2.338 0.775 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.191 -0.869 1.267 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.140 -0.891 2.671 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.850 -1.855 3.388 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.763 -1.872 5.106 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.624 -2.804 2.726 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.691 -2.788 1.334 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.981 -1.827 0.611 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.405 1.332 0.522 0.00 0.00 +0.097 C BRANCH 23 25 ATOM 24 C LIG 1 1.890 0.312 2.895 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.683 1.552 2.034 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.248 0.249 -0.163 0.00 0.00 +0.188 C BRANCH 26 27 ATOM 27 S LIG 1 3.964 0.714 -0.355 0.00 0.00 -0.027 S ATOM 28 O LIG 1 4.034 1.775 -1.341 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 4.526 0.910 0.969 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 4.763 -0.754 -1.034 0.00 0.00 +0.127 C ATOM 31 C LIG 1 6.232 -0.454 -1.334 0.00 0.00 +0.032 C BRANCH 30 32 ATOM 32 C LIG 1 4.040 -1.394 -2.227 0.00 0.00 +0.022 C ATOM 33 C LIG 1 3.950 -0.551 -3.491 0.00 0.00 +0.006 C ENDBRANCH 30 32 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -2.349 2.425 -1.641 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 -3.771 2.274 -2.099 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -4.406 1.232 -2.120 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -4.327 3.433 -2.488 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -5.241 3.200 -2.754 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 11