REMARK Name = BDB003457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.356 -2.639 -0.640 0.00 0.00 +0.151 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.085 -2.568 0.615 0.00 0.00 -0.260 N ATOM 3 C LIG 1 -2.103 -1.709 0.945 0.00 0.00 +0.108 A ATOM 4 C LIG 1 -2.477 -2.052 2.243 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -3.492 -1.332 2.874 0.00 0.00 +0.123 A ATOM 6 N LIG 1 -4.105 -0.305 2.229 0.00 0.00 -0.251 NA ATOM 7 C LIG 1 -3.725 0.017 0.961 0.00 0.00 +0.115 A ATOM 8 C LIG 1 -1.642 -3.137 2.575 0.00 0.00 +0.144 A ATOM 9 C LIG 1 -2.727 -0.667 0.268 0.00 0.00 +0.175 A ATOM 10 F LIG 1 -2.381 -0.336 -0.983 0.00 0.00 -0.201 F ATOM 11 N LIG 1 -0.805 -3.464 1.587 0.00 0.00 -0.178 NA BRANCH 7 12 ATOM 12 C LIG 1 -4.423 1.149 0.359 0.00 0.00 +0.086 A ATOM 13 C LIG 1 -5.741 1.069 -0.098 0.00 0.00 +0.060 A ATOM 14 N LIG 1 -6.349 2.134 -0.685 0.00 0.00 -0.239 NA ATOM 15 C LIG 1 -5.647 3.268 -0.792 0.00 0.00 +0.225 A ATOM 16 N LIG 1 -4.389 3.453 -0.389 0.00 0.00 -0.201 NA ATOM 17 C LIG 1 -3.804 2.382 0.180 0.00 0.00 +0.227 A BRANCH 13 18 ATOM 18 C LIG 1 -6.549 -0.218 -0.014 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -8.052 -0.166 0.166 0.00 0.00 +0.010 C ATOM 20 C LIG 1 -7.185 -0.629 1.296 0.00 0.00 +0.010 C ENDBRANCH 13 18 BRANCH 17 21 ATOM 21 O LIG 1 -2.490 2.500 0.609 0.00 0.00 -0.479 OA ATOM 22 C LIG 1 -1.951 3.809 0.445 0.00 0.00 +0.279 C ENDBRANCH 17 21 ENDBRANCH 7 12 ENDBRANCH 1 2 BRANCH 1 26 ATOM 23 C LIG 1 3.334 -0.627 -0.845 0.00 0.00 +0.029 C ATOM 24 C LIG 1 2.192 0.349 -0.481 0.00 0.00 +0.015 C ATOM 25 C LIG 1 0.828 -0.360 -0.470 0.00 0.00 +0.009 C ATOM 26 C LIG 1 0.992 -1.882 -0.681 0.00 0.00 -0.010 C ATOM 27 C LIG 1 1.998 -2.411 0.370 0.00 0.00 +0.009 C ATOM 28 C LIG 1 1.629 -2.080 -2.077 0.00 0.00 +0.009 C ATOM 29 C LIG 1 3.385 -1.775 0.188 0.00 0.00 +0.015 C ATOM 30 C LIG 1 2.934 -1.285 -2.202 0.00 0.00 +0.015 C BRANCH 23 32 ATOM 31 N LIG 1 5.318 0.882 -0.079 0.00 0.00 -0.322 N ATOM 32 C LIG 1 4.684 0.059 -0.992 0.00 0.00 +0.117 A ATOM 33 N LIG 1 5.449 -0.078 -2.064 0.00 0.00 -0.228 NA ATOM 34 C LIG 1 6.599 0.662 -1.862 0.00 0.00 +0.162 A ATOM 35 C LIG 1 6.526 1.259 -0.621 0.00 0.00 +0.120 A BRANCH 34 36 ATOM 36 C LIG 1 7.697 0.754 -2.881 0.00 0.00 +0.436 C ATOM 37 F LIG 1 8.909 0.967 -2.296 0.00 0.00 -0.164 F ATOM 38 F LIG 1 7.825 -0.371 -3.632 0.00 0.00 -0.164 F ATOM 39 F LIG 1 7.505 1.789 -3.744 0.00 0.00 -0.164 F ENDBRANCH 34 36 BRANCH 31 40 ATOM 40 C LIG 1 4.890 1.308 1.246 0.00 0.00 +0.211 C BRANCH 40 42 ATOM 41 C LIG 1 3.805 3.749 1.213 0.00 0.00 +0.005 C ATOM 42 C LIG 1 4.296 2.653 1.232 0.00 0.00 -0.084 C ENDBRANCH 40 42 ENDBRANCH 31 40 ENDBRANCH 23 32 ENDBRANCH 1 26 TORSDOF 9