REMARK Name = BDB047924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.870 0.328 -2.911 0.00 0.00 +0.122 A ATOM 2 C LIG 1 -2.078 0.177 -2.224 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -2.616 -1.096 -1.986 0.00 0.00 +0.009 A ATOM 4 C LIG 1 -1.935 -2.208 -2.482 0.00 0.00 +0.128 A ATOM 5 F LIG 1 -2.415 -3.439 -2.258 0.00 0.00 -0.205 F ATOM 6 C LIG 1 -0.749 -2.068 -3.193 0.00 0.00 +0.042 A ATOM 7 C LIG 1 -0.213 -0.797 -3.409 0.00 0.00 +0.048 A ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 -0.436 1.620 -3.033 0.00 0.00 -0.486 OA BRANCH 8 9 ATOM 9 C LIG 1 0.981 1.827 -3.138 0.00 0.00 +0.288 C BRANCH 9 12 ATOM 10 C LIG 1 0.482 2.508 0.114 0.00 0.00 +0.088 C ATOM 11 C LIG 1 1.502 1.719 -0.599 0.00 0.00 +0.129 A ATOM 12 C LIG 1 1.743 1.417 -1.924 0.00 0.00 +0.120 A ATOM 13 N LIG 1 2.867 0.622 -2.014 0.00 0.00 -0.210 NA ATOM 14 C LIG 1 3.261 0.471 -0.763 0.00 0.00 +0.228 A ATOM 15 O LIG 1 2.461 1.102 0.153 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 4.413 -0.260 -0.240 0.00 0.00 +0.037 A ATOM 17 C LIG 1 5.306 -0.875 -1.133 0.00 0.00 +0.014 A ATOM 18 C LIG 1 6.425 -1.571 -0.663 0.00 0.00 +0.021 A ATOM 19 C LIG 1 6.656 -1.663 0.707 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 8.030 -2.517 1.288 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 5.781 -1.063 1.610 0.00 0.00 +0.021 A ATOM 22 C LIG 1 4.666 -0.362 1.137 0.00 0.00 +0.014 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 C LIG 1 -3.864 -1.262 -1.164 0.00 0.00 +0.149 C BRANCH 23 24 ATOM 24 N LIG 1 -3.622 -1.128 0.269 0.00 0.00 -0.252 N ATOM 25 C LIG 1 -3.921 0.064 0.896 0.00 0.00 +0.404 C ATOM 26 O LIG 1 -4.434 1.026 0.336 0.00 0.00 -0.226 OA BRANCH 25 27 ATOM 27 O LIG 1 -3.585 0.054 2.216 0.00 0.00 -0.450 OA BRANCH 27 28 ATOM 28 C LIG 1 -3.895 1.246 2.952 0.00 0.00 +0.236 C BRANCH 28 29 ATOM 29 C LIG 1 -2.765 2.261 2.851 0.00 0.00 +0.074 C BRANCH 29 30 ATOM 30 C LIG 1 -1.467 1.724 3.425 0.00 0.00 +0.216 C ATOM 31 F LIG 1 -0.529 2.709 3.366 0.00 0.00 -0.249 F ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 25 27 BRANCH 24 32 ATOM 32 C LIG 1 -2.920 -2.213 0.963 0.00 0.00 +0.231 C BRANCH 32 33 ATOM 33 C LIG 1 -1.407 -2.052 1.089 0.00 0.00 +0.322 C ATOM 34 O LIG 1 -0.649 -2.902 1.531 0.00 0.00 -0.249 OA BRANCH 33 35 ATOM 35 O LIG 1 -0.924 -0.853 0.709 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 0.050 -0.933 0.790 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 24 32 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 13