REMARK Name = BDB040058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.562 0.403 -1.762 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.905 1.656 -1.772 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.511 1.764 -1.592 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.798 0.585 -1.399 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.666 0.378 -1.179 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.793 -1.068 -1.045 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.451 -1.699 -1.165 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.760 -2.875 -1.118 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.447 -0.644 -1.387 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.813 -0.767 -1.561 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.046 -1.701 -0.817 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.228 -0.942 -0.726 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.506 -1.510 -0.494 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.548 -2.906 -0.343 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.394 -3.683 -0.433 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.157 -3.084 -0.670 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.833 -0.582 -0.384 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -6.054 0.444 -1.528 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -7.397 -0.042 -1.763 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -7.150 -1.194 -0.932 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -5.920 -0.011 1.042 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -4.786 0.727 1.256 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -7.111 0.824 1.378 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -8.091 0.484 2.277 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -8.190 -0.713 3.069 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -8.970 1.522 2.298 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -8.560 2.458 1.477 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -7.388 2.026 0.907 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 0.814 3.099 -1.596 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -0.172 3.160 -2.533 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.214 3.369 -0.406 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.643 4.147 -1.851 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 5.064 0.317 -1.944 0.00 0.00 +0.119 C BRANCH 33 36 ATOM 34 C LIG 1 7.364 0.677 0.470 0.00 0.00 +0.094 C ATOM 35 C LIG 1 7.201 -0.096 -0.882 0.00 0.00 +0.121 C ATOM 36 N LIG 1 5.736 -0.061 -0.698 0.00 0.00 -0.293 NA ATOM 37 C LIG 1 5.873 1.088 0.221 0.00 0.00 +0.121 C BRANCH 34 39 ATOM 38 C LIG 1 7.427 0.608 2.999 0.00 0.00 +0.010 C ATOM 39 C LIG 1 7.611 -0.203 1.713 0.00 0.00 +0.017 C ATOM 40 C LIG 1 9.016 -0.809 1.679 0.00 0.00 +0.010 C ENDBRANCH 34 39 BRANCH 34 41 ATOM 41 O LIG 1 8.318 1.774 0.441 0.00 0.00 -0.386 OA ATOM 42 H LIG 1 8.108 2.283 -0.360 0.00 0.00 +0.210 HD ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 9