REMARK Name = BDB009459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.497 -2.065 0.025 0.00 0.00 +0.247 C ATOM 2 N LIG 1 2.357 -1.297 -0.226 0.00 0.00 -0.296 N ATOM 3 C LIG 1 1.088 -2.042 -0.264 0.00 0.00 +0.127 C ATOM 4 C LIG 1 -0.188 -1.224 -0.530 0.00 0.00 +0.127 C ATOM 5 N LIG 1 -0.494 -0.153 0.438 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -1.473 0.816 0.210 0.00 0.00 +0.249 C ATOM 7 O LIG 1 -1.652 1.800 0.921 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.395 0.029 1.581 0.00 0.00 +0.109 C ATOM 9 C LIG 1 1.727 0.666 1.196 0.00 0.00 +0.038 C ATOM 10 C LIG 1 2.310 0.167 -0.125 0.00 0.00 +0.109 C ATOM 11 O LIG 1 3.462 -3.277 0.229 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 16 ATOM 12 N LIG 1 8.492 0.368 -0.206 0.00 0.00 -0.241 N ATOM 13 C LIG 1 7.331 -0.286 0.129 0.00 0.00 +0.089 A ATOM 14 C LIG 1 6.594 -0.232 -1.052 0.00 0.00 +0.113 A ATOM 15 C LIG 1 5.321 -0.812 -1.113 0.00 0.00 +0.044 A ATOM 16 C LIG 1 4.822 -1.415 0.049 0.00 0.00 +0.039 A ATOM 17 C LIG 1 5.580 -1.482 1.223 0.00 0.00 +0.015 A ATOM 18 N LIG 1 7.306 0.429 -2.012 0.00 0.00 -0.129 NA ATOM 19 C LIG 1 6.856 -0.909 1.290 0.00 0.00 +0.030 A ATOM 20 N LIG 1 8.465 0.797 -1.485 0.00 0.00 -0.064 NA BRANCH 12 22 ATOM 21 C LIG 1 9.369 1.538 1.793 0.00 0.00 +0.032 C ATOM 22 C LIG 1 9.675 0.636 0.598 0.00 0.00 +0.103 C ATOM 23 C LIG 1 10.388 -0.647 1.022 0.00 0.00 +0.032 C ENDBRANCH 12 22 ENDBRANCH 1 16 BRANCH 6 24 ATOM 24 C LIG 1 -2.373 0.638 -0.935 0.00 0.00 +0.072 A ATOM 25 C LIG 1 -2.146 1.355 -2.104 0.00 0.00 +0.135 A ATOM 26 F LIG 1 -1.085 2.165 -2.220 0.00 0.00 -0.205 F ATOM 27 C LIG 1 -3.006 1.210 -3.186 0.00 0.00 +0.039 A ATOM 28 C LIG 1 -4.107 0.354 -3.090 0.00 0.00 +0.007 A ATOM 29 C LIG 1 -4.364 -0.356 -1.903 0.00 0.00 -0.041 A ATOM 30 C LIG 1 -3.475 -0.218 -0.826 0.00 0.00 +0.020 A BRANCH 29 31 ATOM 31 C LIG 1 -5.556 -1.286 -1.829 0.00 0.00 +0.094 C BRANCH 31 32 ATOM 32 C LIG 1 -6.303 -1.238 -0.503 0.00 0.00 +0.087 A ATOM 33 C LIG 1 -7.211 -0.072 -0.220 0.00 0.00 +0.059 A ATOM 34 N LIG 1 -7.327 0.995 -1.107 0.00 0.00 -0.342 N ATOM 35 H LIG 1 -6.484 1.165 -1.652 0.00 0.00 +0.146 HD ATOM 36 C LIG 1 -7.982 2.229 -0.677 0.00 0.00 +0.102 C ATOM 37 C LIG 1 -9.220 1.886 0.147 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -8.864 0.965 1.321 0.00 0.00 +0.044 C ATOM 39 C LIG 1 -7.901 -0.122 0.930 0.00 0.00 +0.041 A ATOM 40 C LIG 1 -7.712 -1.250 1.869 0.00 0.00 +0.270 A ATOM 41 O LIG 1 -8.325 -1.318 2.929 0.00 0.00 -0.266 OA ATOM 42 N LIG 1 -6.803 -2.203 1.490 0.00 0.00 -0.243 N ATOM 43 H LIG 1 -6.665 -2.986 2.120 0.00 0.00 +0.192 HD ATOM 44 N LIG 1 -6.111 -2.229 0.318 0.00 0.00 -0.174 NA ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 6 24 TORSDOF 5