REMARK Name = BDB056664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.374 -0.644 -0.018 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.088 -0.182 -1.232 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.600 0.123 -1.026 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.842 0.881 0.286 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.101 0.335 1.526 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.791 -0.931 2.063 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.645 -0.033 1.210 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.242 0.109 2.050 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.372 0.989 -1.920 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.038 0.879 -3.283 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.616 1.920 -3.949 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.939 3.086 -3.263 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.748 4.364 -4.079 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.610 3.221 -1.918 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.044 2.180 -1.252 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.571 -1.044 -1.221 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.198 -2.393 -1.140 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.135 -3.409 -1.347 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.642 -5.054 -1.236 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.460 -3.104 -1.639 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.852 -1.771 -1.723 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.917 -0.753 -1.518 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.981 -1.324 -0.138 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 2.127 -0.294 -0.220 0.00 0.00 +0.189 C BRANCH 24 25 ATOM 25 S LIG 1 3.541 -0.668 0.831 0.00 0.00 -0.024 S ATOM 26 O LIG 1 4.550 -1.272 -0.020 0.00 0.00 -0.174 OA ATOM 27 O LIG 1 3.087 -1.383 2.007 0.00 0.00 -0.174 OA BRANCH 25 29 ATOM 28 C LIG 1 4.511 1.835 0.165 0.00 0.00 +0.035 C ATOM 29 C LIG 1 4.202 0.952 1.382 0.00 0.00 +0.080 C ATOM 30 C LIG 1 3.207 1.661 2.311 0.00 0.00 +0.035 C ATOM 31 C LIG 1 5.505 0.691 2.160 0.00 0.00 +0.035 C ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 C LIG 1 0.974 -2.391 -1.252 0.00 0.00 +0.137 C BRANCH 32 33 ATOM 33 C LIG 1 2.216 -3.241 -1.357 0.00 0.00 +0.392 C ATOM 34 F LIG 1 1.978 -4.292 -2.177 0.00 0.00 -0.171 F ATOM 35 F LIG 1 3.224 -2.537 -1.904 0.00 0.00 -0.171 F ATOM 36 F LIG 1 2.599 -3.726 -0.166 0.00 0.00 -0.171 F ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 1 23 BRANCH 5 37 ATOM 37 C LIG 1 -2.144 1.466 2.593 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -1.524 1.156 3.934 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -1.881 0.296 4.721 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -0.514 1.994 4.242 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -0.159 1.627 5.079 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 11