REMARK Name = BDB049157 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.284 1.006 -0.101 0.00 0.00 +0.158 C ENDROOT BRANCH 1 3 ATOM 2 CA LIG 1 -4.686 1.521 -1.065 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -3.804 1.116 -0.057 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -4.609 0.793 1.099 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -5.942 1.001 0.757 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -7.004 0.780 1.644 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -6.686 0.329 2.927 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.367 0.109 3.309 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -7.954 0.039 4.056 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -4.320 0.337 2.405 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -5.958 1.437 -0.541 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -6.790 1.681 -1.062 0.00 0.00 +0.166 HD BRANCH 2 14 ATOM 13 O LIG 1 -5.412 2.266 -3.196 0.00 0.00 -0.243 OA ATOM 14 C LIG 1 -4.512 1.977 -2.420 0.00 0.00 +0.354 C BRANCH 14 15 ATOM 15 OXT LIG 1 -3.228 2.077 -2.799 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -3.283 2.430 -3.708 0.00 0.00 +0.295 HD ENDBRANCH 14 15 ENDBRANCH 2 14 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 -1.641 2.366 -0.234 0.00 0.00 +0.178 A ATOM 18 N LIG 1 -0.288 2.645 -0.387 0.00 0.00 -0.195 N ATOM 19 N LIG 1 -0.171 3.952 -0.737 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 -1.374 4.478 -0.613 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -2.287 3.525 -0.284 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 0.887 1.863 -0.220 0.00 0.00 +0.069 A ATOM 23 C LIG 1 0.918 0.720 0.580 0.00 0.00 +0.031 A ATOM 24 C LIG 1 2.105 -0.011 0.713 0.00 0.00 +0.048 A ATOM 25 C LIG 1 3.276 0.390 0.067 0.00 0.00 +0.121 A ATOM 26 C LIG 1 3.258 1.546 -0.707 0.00 0.00 +0.048 A ATOM 27 C LIG 1 2.075 2.284 -0.843 0.00 0.00 +0.031 A BRANCH 25 28 ATOM 28 O LIG 1 4.353 -0.422 0.285 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 5.583 -0.059 -0.350 0.00 0.00 +0.265 C BRANCH 29 30 ATOM 30 C LIG 1 6.692 -1.045 -0.034 0.00 0.00 +0.004 A ATOM 31 C LIG 1 7.983 -0.880 -0.572 0.00 0.00 +0.024 A ATOM 32 BR LIG 1 8.420 0.573 -1.719 0.00 0.00 -0.050 Br ATOM 33 C LIG 1 9.005 -1.790 -0.278 0.00 0.00 +0.015 A ATOM 34 C LIG 1 8.757 -2.877 0.556 0.00 0.00 +0.001 A ATOM 35 C LIG 1 7.488 -3.057 1.098 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.467 -2.150 0.806 0.00 0.00 +0.008 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 37 ATOM 37 N LIG 1 -1.897 0.056 -1.166 0.00 0.00 -0.300 NA ATOM 38 H LIG 1 -0.897 0.086 -1.336 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 -2.429 -1.292 -0.944 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -1.947 -2.205 -2.099 0.00 0.00 +0.019 C ATOM 41 C LIG 1 -1.691 -3.282 -1.020 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.502 -2.117 -0.021 0.00 0.00 +0.019 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 10