REMARK Name = BDB034554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.610 2.799 0.285 0.00 0.00 +0.070 C ATOM 2 C LIG 1 -3.458 1.708 0.959 0.00 0.00 +0.125 C ATOM 3 N LIG 1 -3.474 0.606 -0.011 0.00 0.00 -0.309 N ATOM 4 C LIG 1 -2.412 0.809 -1.025 0.00 0.00 +0.077 C ATOM 5 C LIG 1 -1.575 1.970 -0.459 0.00 0.00 +0.042 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -4.607 -0.151 -0.269 0.00 0.00 +0.143 A ATOM 7 N LIG 1 -4.807 -0.624 -1.473 0.00 0.00 -0.156 NA ATOM 8 N LIG 1 -5.928 -1.359 -1.705 0.00 0.00 -0.241 N ATOM 9 H LIG 1 -6.059 -1.694 -2.654 0.00 0.00 +0.192 HD ATOM 10 C LIG 1 -6.900 -1.662 -0.789 0.00 0.00 +0.277 A ATOM 11 O LIG 1 -7.891 -2.315 -1.089 0.00 0.00 -0.266 OA ATOM 12 C LIG 1 -6.670 -1.160 0.569 0.00 0.00 +0.124 A ATOM 13 C LIG 1 -5.573 -0.436 0.827 0.00 0.00 +0.063 A BRANCH 12 14 ATOM 14 C LIG 1 -7.701 -1.525 1.559 0.00 0.00 +0.423 C ATOM 15 F LIG 1 -7.401 -1.025 2.793 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -7.824 -2.866 1.727 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -8.927 -1.031 1.254 0.00 0.00 -0.166 F ENDBRANCH 12 14 ENDBRANCH 3 6 BRANCH 1 18 ATOM 18 N LIG 1 -2.002 3.759 1.201 0.00 0.00 -0.326 NA ATOM 19 H LIG 1 -2.723 4.350 1.614 0.00 0.00 +0.119 HD ATOM 20 H LIG 1 -1.390 4.386 0.678 0.00 0.00 +0.119 HD ENDBRANCH 1 18 BRANCH 4 21 ATOM 21 C LIG 1 -1.595 -0.481 -1.212 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -0.716 -0.477 -2.461 0.00 0.00 +0.098 C BRANCH 22 23 ATOM 23 C LIG 1 0.464 0.472 -2.388 0.00 0.00 +0.216 C ATOM 24 N LIG 1 1.522 0.163 -1.554 0.00 0.00 -0.298 N ATOM 25 C LIG 1 1.716 -1.119 -0.860 0.00 0.00 +0.126 C ATOM 26 C LIG 1 3.197 -1.441 -0.583 0.00 0.00 +0.127 C ATOM 27 N LIG 1 3.831 -0.350 0.152 0.00 0.00 -0.297 N ATOM 28 C LIG 1 3.390 1.022 -0.103 0.00 0.00 +0.127 C ATOM 29 C LIG 1 2.616 1.134 -1.429 0.00 0.00 +0.126 C ATOM 30 O LIG 1 0.441 1.512 -3.051 0.00 0.00 -0.276 OA BRANCH 27 31 ATOM 31 C LIG 1 5.070 -0.563 0.710 0.00 0.00 +0.218 A ATOM 32 N LIG 1 5.601 -1.797 0.664 0.00 0.00 -0.222 NA ATOM 33 C LIG 1 6.808 -1.990 1.233 0.00 0.00 +0.128 A ATOM 34 C LIG 1 7.524 -0.997 1.850 0.00 0.00 +0.091 A ATOM 35 C LIG 1 6.908 0.227 1.863 0.00 0.00 +0.128 A ATOM 36 N LIG 1 5.702 0.462 1.305 0.00 0.00 -0.222 NA BRANCH 34 37 ATOM 37 C LIG 1 8.838 -1.238 2.491 0.00 0.00 +0.420 C ATOM 38 F LIG 1 9.554 -2.226 1.886 0.00 0.00 -0.166 F ATOM 39 F LIG 1 8.721 -1.609 3.795 0.00 0.00 -0.166 F ATOM 40 F LIG 1 9.645 -0.141 2.486 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 27 31 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 8