REMARK Name = BDB003454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.197 0.861 -0.042 0.00 0.00 +0.115 A ATOM 2 C LIG 1 3.065 0.256 -0.587 0.00 0.00 +0.175 A ATOM 3 F LIG 1 2.542 -0.862 -0.066 0.00 0.00 -0.201 F ATOM 4 C LIG 1 2.534 0.849 -1.731 0.00 0.00 +0.108 A ATOM 5 C LIG 1 3.101 1.998 -2.273 0.00 0.00 +0.041 A ATOM 6 C LIG 1 2.315 2.276 -3.408 0.00 0.00 +0.144 A ATOM 7 N LIG 1 1.349 1.375 -3.594 0.00 0.00 -0.178 NA ATOM 8 C LIG 1 4.219 2.568 -1.657 0.00 0.00 +0.123 A ATOM 9 N LIG 1 1.484 0.530 -2.555 0.00 0.00 -0.260 N ATOM 10 N LIG 1 4.763 1.989 -0.557 0.00 0.00 -0.251 NA ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 4.519 0.485 2.405 0.00 0.00 +0.227 A ATOM 12 C LIG 1 4.901 0.268 1.089 0.00 0.00 +0.086 A ATOM 13 C LIG 1 5.994 -0.581 0.914 0.00 0.00 +0.060 A ATOM 14 N LIG 1 6.629 -1.139 1.975 0.00 0.00 -0.239 NA ATOM 15 C LIG 1 6.176 -0.837 3.196 0.00 0.00 +0.225 A ATOM 16 N LIG 1 5.135 -0.054 3.475 0.00 0.00 -0.201 NA BRANCH 13 17 ATOM 17 C LIG 1 6.491 -0.966 -0.471 0.00 0.00 +0.039 C ATOM 18 C LIG 1 7.950 -1.308 -0.706 0.00 0.00 +0.010 C ATOM 19 C LIG 1 7.388 -0.022 -1.245 0.00 0.00 +0.010 C ENDBRANCH 13 17 BRANCH 11 21 ATOM 20 C LIG 1 3.100 1.498 3.994 0.00 0.00 +0.279 C ATOM 21 O LIG 1 3.413 1.293 2.617 0.00 0.00 -0.479 OA ENDBRANCH 11 21 ENDBRANCH 1 12 BRANCH 9 22 ATOM 22 C LIG 1 0.628 -0.641 -2.482 0.00 0.00 +0.151 C BRANCH 22 23 ATOM 23 C LIG 1 -0.764 -0.429 -1.838 0.00 0.00 -0.010 C ATOM 24 C LIG 1 -0.690 0.200 -0.430 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -2.095 0.351 0.186 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -3.184 -0.218 -0.752 0.00 0.00 +0.029 C ATOM 27 C LIG 1 -3.071 0.591 -2.082 0.00 0.00 +0.015 C ATOM 28 C LIG 1 -2.868 -1.682 -1.118 0.00 0.00 +0.015 C ATOM 29 C LIG 1 -1.674 0.462 -2.707 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -1.453 -1.809 -1.696 0.00 0.00 +0.009 C BRANCH 26 31 ATOM 31 C LIG 1 -4.591 -0.072 -0.191 0.00 0.00 +0.117 A ATOM 32 N LIG 1 -5.091 -0.580 0.994 0.00 0.00 -0.331 N ATOM 33 C LIG 1 -6.405 -0.194 1.090 0.00 0.00 +0.120 A ATOM 34 C LIG 1 -6.689 0.526 -0.053 0.00 0.00 +0.162 A ATOM 35 N LIG 1 -5.552 0.577 -0.832 0.00 0.00 -0.228 NA BRANCH 34 36 ATOM 36 C LIG 1 -7.980 1.178 -0.461 0.00 0.00 +0.436 C ATOM 37 F LIG 1 -7.873 2.532 -0.547 0.00 0.00 -0.164 F ATOM 38 F LIG 1 -8.976 0.933 0.437 0.00 0.00 -0.164 F ATOM 39 F LIG 1 -8.435 0.733 -1.665 0.00 0.00 -0.164 F ENDBRANCH 34 36 BRANCH 32 40 ATOM 40 C LIG 1 -4.421 -1.376 2.017 0.00 0.00 +0.082 C ATOM 41 C LIG 1 -5.118 -2.717 2.258 0.00 0.00 +0.030 C ATOM 42 C LIG 1 -4.279 -0.588 3.313 0.00 0.00 +0.030 C ENDBRANCH 32 40 ENDBRANCH 26 31 ENDBRANCH 22 23 ENDBRANCH 9 22 TORSDOF 8