REMARK Name = BDB031986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.104 0.093 -1.115 0.00 0.00 +0.152 A ATOM 2 C LIG 1 0.472 1.083 -1.822 0.00 0.00 +0.057 A ATOM 3 C LIG 1 1.887 1.116 -2.312 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -0.367 2.257 -2.216 0.00 0.00 +0.259 A ATOM 5 O LIG 1 0.168 3.213 -2.776 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -1.727 2.194 -1.927 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -2.571 3.284 -2.411 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -2.325 1.134 -1.235 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.532 0.104 -0.849 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -2.194 -1.035 -0.145 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -1.742 -1.242 1.139 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -1.036 -0.619 1.513 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -3.107 -1.661 -0.676 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -2.248 -2.280 1.975 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -1.472 -3.555 2.152 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -1.589 -2.588 3.292 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -3.701 1.154 -0.982 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -4.105 0.211 -1.097 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.242 1.672 0.235 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -5.553 1.319 0.601 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -6.237 0.452 -0.163 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -6.164 1.827 1.744 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -5.464 2.728 2.538 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -6.351 3.501 4.250 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -4.172 3.123 2.188 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -3.570 2.604 1.035 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 0.546 -1.052 -0.678 0.00 0.00 -0.453 OA BRANCH 27 30 ATOM 28 C LIG 1 3.901 -1.934 0.404 0.00 0.00 +0.053 A ATOM 29 C LIG 1 2.697 -1.879 -0.297 0.00 0.00 +0.072 A ATOM 30 C LIG 1 1.701 -0.964 0.071 0.00 0.00 +0.148 A ATOM 31 C LIG 1 1.910 -0.128 1.177 0.00 0.00 +0.083 A ATOM 32 CL LIG 1 0.711 0.949 1.799 0.00 0.00 -0.080 Cl ATOM 33 C LIG 1 3.126 -0.183 1.869 0.00 0.00 +0.025 A ATOM 34 C LIG 1 4.122 -1.083 1.483 0.00 0.00 +0.026 A BRANCH 28 35 ATOM 35 N LIG 1 4.883 -2.886 -0.001 0.00 0.00 -0.206 N ATOM 36 H LIG 1 5.224 -3.451 0.777 0.00 0.00 +0.175 HD BRANCH 35 37 ATOM 37 S LIG 1 6.234 -2.323 -0.829 0.00 0.00 +0.109 S ATOM 38 O LIG 1 6.807 -1.212 -0.109 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 7.014 -3.487 -1.169 0.00 0.00 -0.138 OA BRANCH 37 41 ATOM 40 C LIG 1 5.406 -0.333 -2.417 0.00 0.00 +0.129 C ATOM 41 N LIG 1 5.546 -1.782 -2.252 0.00 0.00 -0.180 NA ATOM 42 H LIG 1 6.003 -2.247 -3.037 0.00 0.00 +0.149 HD ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 9