REMARK Name = BDB009455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 5.810 -2.141 1.186 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 5.474 -1.010 0.846 0.00 0.00 +0.247 C ATOM 3 N LIG 1 4.284 -0.396 1.252 0.00 0.00 -0.296 N ATOM 4 C LIG 1 3.718 0.767 0.542 0.00 0.00 +0.127 C ATOM 5 C LIG 1 2.254 1.129 0.855 0.00 0.00 +0.127 C ATOM 6 N LIG 1 1.239 0.089 0.632 0.00 0.00 -0.296 N ATOM 7 C LIG 1 -0.087 0.475 0.829 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -0.430 1.635 1.050 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.676 -1.267 0.285 0.00 0.00 +0.109 C ATOM 10 C LIG 1 2.386 -1.993 1.425 0.00 0.00 +0.038 C ATOM 11 C LIG 1 3.419 -1.145 2.160 0.00 0.00 +0.109 C ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 6.380 -0.266 -0.056 0.00 0.00 +0.039 A ATOM 13 C LIG 1 6.981 0.922 0.390 0.00 0.00 +0.040 A ATOM 14 C LIG 1 7.832 1.561 -0.516 0.00 0.00 +0.067 A ATOM 15 C LIG 1 8.099 1.069 -1.791 0.00 0.00 +0.089 A ATOM 16 N LIG 1 8.960 1.899 -2.464 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 9.231 2.872 -1.624 0.00 0.00 +0.197 A ATOM 18 C LIG 1 7.506 -0.133 -2.205 0.00 0.00 +0.030 A ATOM 19 N LIG 1 8.578 2.709 -0.435 0.00 0.00 -0.344 N ATOM 20 H LIG 1 8.639 3.326 0.362 0.00 0.00 +0.167 HD ATOM 21 C LIG 1 6.649 -0.801 -1.321 0.00 0.00 +0.015 A ENDBRANCH 2 12 BRANCH 7 22 ATOM 22 C LIG 1 -1.158 -0.522 0.727 0.00 0.00 +0.072 A ATOM 23 C LIG 1 -1.359 -1.449 1.744 0.00 0.00 +0.135 A ATOM 24 F LIG 1 -0.557 -1.477 2.818 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -2.401 -2.364 1.657 0.00 0.00 +0.039 A ATOM 26 C LIG 1 -3.263 -2.333 0.558 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -3.098 -1.374 -0.456 0.00 0.00 -0.041 A ATOM 28 C LIG 1 -2.026 -0.472 -0.369 0.00 0.00 +0.020 A BRANCH 27 29 ATOM 29 C LIG 1 -4.042 -1.323 -1.637 0.00 0.00 +0.094 C BRANCH 29 30 ATOM 30 C LIG 1 -5.509 -1.232 -1.236 0.00 0.00 +0.087 A ATOM 31 C LIG 1 -6.069 0.099 -0.810 0.00 0.00 +0.059 A ATOM 32 N LIG 1 -5.267 1.232 -0.713 0.00 0.00 -0.342 N ATOM 33 H LIG 1 -4.298 1.030 -0.476 0.00 0.00 +0.146 HD ATOM 34 C LIG 1 -5.771 2.429 -0.043 0.00 0.00 +0.102 C ATOM 35 C LIG 1 -7.230 2.650 -0.430 0.00 0.00 +0.023 C ATOM 36 C LIG 1 -8.075 1.403 -0.136 0.00 0.00 +0.044 C ATOM 37 C LIG 1 -7.383 0.131 -0.540 0.00 0.00 +0.041 A ATOM 38 C LIG 1 -8.193 -1.105 -0.611 0.00 0.00 +0.270 A ATOM 39 O LIG 1 -9.393 -1.106 -0.355 0.00 0.00 -0.266 OA ATOM 40 N LIG 1 -7.522 -2.246 -0.963 0.00 0.00 -0.243 N ATOM 41 H LIG 1 -8.065 -3.101 -1.024 0.00 0.00 +0.192 HD ATOM 42 N LIG 1 -6.204 -2.331 -1.292 0.00 0.00 -0.174 NA ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 7 22 TORSDOF 4