REMARK Name = BDB062782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.273 0.422 -1.549 0.00 0.00 +0.033 A ATOM 2 C LIG 1 1.673 0.381 -1.495 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.387 -0.828 -1.351 0.00 0.00 +0.025 A ATOM 4 C LIG 1 3.863 -0.830 -1.270 0.00 0.00 +0.085 A ATOM 5 N LIG 1 4.511 0.414 -1.355 0.00 0.00 -0.332 N ATOM 6 H LIG 1 5.113 0.379 -2.186 0.00 0.00 +0.147 HD ATOM 7 C LIG 1 5.377 0.882 -0.239 0.00 0.00 +0.146 C ATOM 8 C LIG 1 6.658 0.039 -0.047 0.00 0.00 +0.300 C ATOM 9 F LIG 1 7.346 0.491 1.041 0.00 0.00 -0.200 F ATOM 10 F LIG 1 7.485 0.266 -1.113 0.00 0.00 -0.200 F ATOM 11 C LIG 1 6.439 -1.463 0.094 0.00 0.00 +0.306 C ATOM 12 O LIG 1 5.899 -2.064 -1.089 0.00 0.00 -0.479 OA ATOM 13 C LIG 1 4.512 -2.001 -1.129 0.00 0.00 +0.207 A ATOM 14 C LIG 1 3.774 -3.304 -1.057 0.00 0.00 +0.295 A ATOM 15 N LIG 1 2.389 -3.264 -1.146 0.00 0.00 -0.308 N ATOM 16 C LIG 1 1.661 -4.522 -1.085 0.00 0.00 +0.152 C ATOM 17 O LIG 1 4.414 -4.346 -0.901 0.00 0.00 -0.264 OA ATOM 18 C LIG 1 1.678 -2.037 -1.289 0.00 0.00 +0.054 A ATOM 19 C LIG 1 0.279 -2.004 -1.375 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.409 -0.792 -1.510 0.00 0.00 +0.025 A ENDROOT BRANCH 7 21 ATOM 21 C LIG 1 4.550 1.008 1.024 0.00 0.00 +0.015 C ATOM 22 C LIG 1 3.588 2.162 1.190 0.00 0.00 +0.006 C ATOM 23 C LIG 1 4.833 2.101 2.028 0.00 0.00 +0.006 C ENDBRANCH 7 21 BRANCH 1 24 ATOM 24 N LIG 1 -0.371 1.661 -1.723 0.00 0.00 -0.298 N ATOM 25 H LIG 1 0.263 2.452 -1.664 0.00 0.00 +0.154 HD BRANCH 24 28 ATOM 26 C LIG 1 -3.718 1.606 -0.313 0.00 0.00 +0.220 A ATOM 27 N LIG 1 -2.468 1.231 -0.633 0.00 0.00 -0.198 NA ATOM 28 C LIG 1 -1.686 2.058 -1.361 0.00 0.00 +0.147 A ATOM 29 C LIG 1 -2.159 3.287 -1.795 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 -1.216 4.397 -2.709 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 -3.447 3.597 -1.436 0.00 0.00 +0.137 A ATOM 32 N LIG 1 -4.233 2.784 -0.705 0.00 0.00 -0.221 NA BRANCH 26 36 ATOM 33 C LIG 1 -7.602 0.953 2.654 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -6.221 0.470 2.216 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -5.659 1.366 1.097 0.00 0.00 +0.111 C ATOM 36 N LIG 1 -4.518 0.743 0.424 0.00 0.00 -0.299 N ATOM 37 C LIG 1 -3.870 -0.386 1.071 0.00 0.00 +0.108 C ATOM 38 C LIG 1 -4.894 -1.498 1.317 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -6.268 -0.991 1.763 0.00 0.00 +0.006 C ENDBRANCH 26 36 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 4