REMARK Name = BDB063545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.742 -1.605 3.982 0.00 0.00 +0.152 C ATOM 2 N LIG 1 2.450 -1.240 2.764 0.00 0.00 -0.308 N ATOM 3 C LIG 1 1.741 -0.679 1.669 0.00 0.00 +0.054 A ATOM 4 C LIG 1 2.438 -0.302 0.512 0.00 0.00 +0.025 A ATOM 5 C LIG 1 1.721 0.376 -0.504 0.00 0.00 +0.035 A ATOM 6 C LIG 1 0.337 0.600 -0.438 0.00 0.00 +0.033 A ATOM 7 C LIG 1 -0.331 0.180 0.706 0.00 0.00 +0.025 A ATOM 8 C LIG 1 3.903 -0.581 0.390 0.00 0.00 +0.085 A ATOM 9 N LIG 1 4.473 -0.389 -0.869 0.00 0.00 -0.332 N ATOM 10 H LIG 1 3.811 -0.384 -1.637 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 5.672 0.417 -1.142 0.00 0.00 +0.146 C ATOM 12 C LIG 1 6.792 0.262 -0.099 0.00 0.00 +0.300 C ATOM 13 C LIG 1 6.809 -1.152 0.463 0.00 0.00 +0.306 C ATOM 14 O LIG 1 5.914 -1.364 1.548 0.00 0.00 -0.479 OA ATOM 15 F LIG 1 7.992 0.507 -0.705 0.00 0.00 -0.200 F ATOM 16 F LIG 1 6.700 1.156 0.917 0.00 0.00 -0.200 F ATOM 17 C LIG 1 4.568 -1.058 1.471 0.00 0.00 +0.207 A ATOM 18 C LIG 1 0.357 -0.448 1.746 0.00 0.00 +0.028 A ATOM 19 C LIG 1 3.829 -1.366 2.751 0.00 0.00 +0.295 A ATOM 20 O LIG 1 4.467 -1.751 3.735 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 21 ATOM 21 C LIG 1 5.229 1.818 -1.508 0.00 0.00 +0.015 C ATOM 22 C LIG 1 6.030 3.062 -1.205 0.00 0.00 +0.006 C ATOM 23 C LIG 1 4.736 2.807 -0.478 0.00 0.00 +0.006 C ENDBRANCH 11 21 BRANCH 6 24 ATOM 24 N LIG 1 -0.303 1.304 -1.475 0.00 0.00 -0.298 N ATOM 25 H LIG 1 0.299 1.522 -2.260 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 -1.656 1.232 -1.902 0.00 0.00 +0.147 A ATOM 27 C LIG 1 -2.139 2.194 -2.777 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 -1.168 3.458 -3.423 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 -3.459 2.078 -3.129 0.00 0.00 +0.137 A ATOM 30 N LIG 1 -4.270 1.103 -2.677 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 -3.744 0.208 -1.825 0.00 0.00 +0.220 A ATOM 32 N LIG 1 -2.457 0.247 -1.441 0.00 0.00 -0.198 NA BRANCH 31 33 ATOM 33 N LIG 1 -4.543 -0.823 -1.372 0.00 0.00 -0.289 N ATOM 34 C LIG 1 -5.997 -0.675 -1.463 0.00 0.00 +0.105 C ATOM 35 C LIG 1 -6.527 0.169 -0.289 0.00 0.00 +0.056 C ATOM 36 C LIG 1 -5.573 0.320 0.902 0.00 0.00 +0.118 C ATOM 37 C LIG 1 -4.549 -0.799 1.106 0.00 0.00 +0.056 C ATOM 38 C LIG 1 -6.621 -2.095 -1.446 0.00 0.00 +0.182 C ATOM 39 O LIG 1 -6.241 -2.833 -0.271 0.00 0.00 -0.376 OA ATOM 40 C LIG 1 -4.808 -2.948 -0.212 0.00 0.00 +0.182 C ATOM 41 C LIG 1 -4.127 -1.555 -0.169 0.00 0.00 +0.105 C BRANCH 36 42 ATOM 42 O LIG 1 -4.857 1.559 0.797 0.00 0.00 -0.392 OA ATOM 43 H LIG 1 -5.508 2.274 0.702 0.00 0.00 +0.210 HD ENDBRANCH 36 42 ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 5