REMARK Name = BDB045313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.516 -0.078 -1.205 0.00 0.00 +0.053 C ATOM 2 C LIG 1 0.293 0.758 -0.809 0.00 0.00 +0.223 C ATOM 3 O LIG 1 0.374 1.987 -0.796 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 -0.862 0.079 -0.419 0.00 0.00 -0.288 N ATOM 5 C LIG 1 -1.178 -1.286 -0.922 0.00 0.00 +0.114 C ATOM 6 C LIG 1 0.017 -2.116 -1.474 0.00 0.00 +0.045 C ATOM 7 C LIG 1 1.055 -1.211 -2.138 0.00 0.00 +0.026 C ATOM 8 C LIG 1 2.477 0.810 -2.023 0.00 0.00 +0.021 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -1.918 -2.124 0.124 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -3.113 -2.777 -0.220 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.792 -3.560 0.717 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.278 -3.698 2.003 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -4.114 -4.663 3.157 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.093 -3.059 2.362 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.414 -2.278 1.427 0.00 0.00 +0.007 A ENDBRANCH 5 9 BRANCH 6 16 ATOM 16 C LIG 1 -0.418 -3.219 -2.441 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -0.177 -4.564 -2.112 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -0.565 -5.585 -2.981 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.257 -7.226 -2.565 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -1.192 -5.287 -4.186 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -1.443 -3.958 -4.523 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.061 -2.931 -3.657 0.00 0.00 +0.004 A ENDBRANCH 6 16 BRANCH 1 23 ATOM 23 C LIG 1 2.231 -0.628 0.055 0.00 0.00 +0.112 C BRANCH 23 29 ATOM 24 C LIG 1 6.957 2.843 1.622 0.00 0.00 +0.023 C ATOM 25 C LIG 1 6.412 1.544 2.240 0.00 0.00 +0.068 C ATOM 26 C LIG 1 6.105 0.482 1.157 0.00 0.00 +0.037 C ATOM 27 C LIG 1 4.878 0.824 0.311 0.00 0.00 +0.109 C ATOM 28 N LIG 1 3.720 1.080 1.160 0.00 0.00 -0.301 N ATOM 29 C LIG 1 2.511 0.405 1.140 0.00 0.00 +0.217 C ATOM 30 O LIG 1 1.637 0.602 1.992 0.00 0.00 -0.276 OA ATOM 31 C LIG 1 3.913 2.140 2.146 0.00 0.00 +0.109 C ATOM 32 C LIG 1 5.114 1.837 3.037 0.00 0.00 +0.037 C BRANCH 25 33 ATOM 33 C LIG 1 7.465 0.997 3.213 0.00 0.00 +0.311 C ATOM 34 O LIG 1 7.312 0.913 4.423 0.00 0.00 -0.250 OA BRANCH 33 35 ATOM 35 O LIG 1 8.626 0.615 2.632 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 8.681 0.743 1.668 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 25 33 ENDBRANCH 23 29 ENDBRANCH 1 23 BRANCH 4 37 ATOM 37 C LIG 1 -2.009 0.896 0.101 0.00 0.00 +0.101 C BRANCH 37 38 ATOM 38 C LIG 1 -1.597 1.432 1.469 0.00 0.00 +0.011 C ATOM 39 C LIG 1 -1.028 2.812 1.705 0.00 0.00 +0.006 C ATOM 40 C LIG 1 -2.384 2.461 2.250 0.00 0.00 +0.006 C ENDBRANCH 37 38 BRANCH 37 41 ATOM 41 C LIG 1 -2.547 1.942 -0.890 0.00 0.00 +0.189 C BRANCH 41 42 ATOM 42 S LIG 1 -4.014 1.433 -1.796 0.00 0.00 -0.024 S ATOM 43 O LIG 1 -3.954 -0.002 -2.013 0.00 0.00 -0.174 OA ATOM 44 O LIG 1 -4.088 2.305 -2.958 0.00 0.00 -0.174 OA BRANCH 42 45 ATOM 45 C LIG 1 -5.498 1.788 -0.775 0.00 0.00 +0.080 C ATOM 46 C LIG 1 -5.576 3.282 -0.436 0.00 0.00 +0.035 C ATOM 47 C LIG 1 -6.737 1.409 -1.612 0.00 0.00 +0.035 C ATOM 48 C LIG 1 -5.505 0.947 0.505 0.00 0.00 +0.035 C ENDBRANCH 42 45 ENDBRANCH 41 42 ENDBRANCH 37 41 ENDBRANCH 4 37 TORSDOF 11