REMARK Name = BDB027361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.756 0.768 -1.057 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.374 0.060 -0.629 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.507 -1.245 -1.113 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -0.378 -1.876 -1.921 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -1.478 -1.191 -2.308 0.00 0.00 +0.073 A ATOM 6 C LIG 1 -1.688 0.124 -1.894 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.413 -1.933 -3.176 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -3.316 -1.307 -4.052 0.00 0.00 +0.036 A ATOM 9 C LIG 1 -4.175 -2.070 -4.845 0.00 0.00 +0.096 A ATOM 10 CL LIG 1 -5.273 -1.286 -5.911 0.00 0.00 -0.079 Cl ATOM 11 C LIG 1 -4.114 -3.452 -4.749 0.00 0.00 +0.232 A ATOM 12 F LIG 1 -4.932 -4.206 -5.500 0.00 0.00 -0.182 F ATOM 13 N LIG 1 -3.263 -4.106 -3.930 0.00 0.00 -0.226 NA ATOM 14 C LIG 1 -2.440 -3.333 -3.176 0.00 0.00 +0.124 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.322 0.671 0.214 0.00 0.00 -0.326 N ATOM 16 C LIG 1 1.534 -0.053 1.503 0.00 0.00 +0.133 C ATOM 17 C LIG 1 2.989 0.063 2.086 0.00 0.00 +0.075 C ATOM 18 C LIG 1 3.476 1.512 1.827 0.00 0.00 +0.031 C ATOM 19 C LIG 1 3.410 1.942 0.355 0.00 0.00 +0.021 C ATOM 20 C LIG 1 2.542 1.040 -0.518 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 3.939 -1.000 1.490 0.00 0.00 +0.064 A ATOM 22 N LIG 1 5.122 -0.578 0.977 0.00 0.00 -0.238 NA ATOM 23 C LIG 1 5.964 -1.508 0.479 0.00 0.00 +0.130 A ATOM 24 CL LIG 1 7.420 -0.875 -0.164 0.00 0.00 -0.062 Cl ATOM 25 C LIG 1 5.709 -2.864 0.464 0.00 0.00 +0.040 A ATOM 26 C LIG 1 4.507 -3.298 1.005 0.00 0.00 +0.005 A ATOM 27 C LIG 1 3.615 -2.362 1.529 0.00 0.00 +0.025 A ENDBRANCH 17 21 BRANCH 17 28 ATOM 28 N LIG 1 2.962 -0.098 3.565 0.00 0.00 -0.319 NA ATOM 29 H LIG 1 2.695 -1.047 3.815 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 3.912 0.035 3.917 0.00 0.00 +0.119 HD ENDBRANCH 17 28 ENDBRANCH 2 15 BRANCH 1 31 ATOM 31 C LIG 1 -1.014 2.193 -0.630 0.00 0.00 +0.161 C BRANCH 31 36 ATOM 32 C LIG 1 -4.821 2.358 2.359 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -3.464 2.374 1.996 0.00 0.00 +0.147 A ATOM 34 N LIG 1 -2.305 2.516 2.734 0.00 0.00 -0.231 NA ATOM 35 C LIG 1 -1.335 2.462 1.845 0.00 0.00 +0.202 A ATOM 36 N LIG 1 -1.812 2.260 0.577 0.00 0.00 -0.310 N ATOM 37 C LIG 1 -3.178 2.215 0.649 0.00 0.00 +0.166 A ATOM 38 N LIG 1 -4.056 2.051 -0.355 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -5.321 2.043 0.115 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -5.746 2.173 1.390 0.00 0.00 -0.219 NA BRANCH 32 41 ATOM 41 N LIG 1 -5.261 2.506 3.668 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -4.546 2.303 4.358 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -6.182 2.113 3.809 0.00 0.00 +0.144 HD ENDBRANCH 32 41 ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 7