REMARK Name = BDB053288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.162 -0.006 1.141 0.00 0.00 -0.307 N ATOM 2 H LIG 1 0.225 -0.903 0.683 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.263 0.807 1.270 0.00 0.00 +0.244 C ATOM 4 O LIG 1 1.234 1.898 1.829 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.531 0.315 0.663 0.00 0.00 +0.037 A ATOM 6 C LIG 1 2.824 -1.050 0.545 0.00 0.00 +0.016 A ATOM 7 C LIG 1 4.031 -1.458 -0.029 0.00 0.00 +0.047 A ATOM 8 C LIG 1 4.956 -0.508 -0.464 0.00 0.00 +0.128 A ATOM 9 C LIG 1 4.668 0.854 -0.358 0.00 0.00 +0.047 A ATOM 10 C LIG 1 3.462 1.264 0.217 0.00 0.00 +0.016 A BRANCH 8 11 ATOM 11 O LIG 1 6.108 -0.982 -1.049 0.00 0.00 -0.456 OA BRANCH 11 12 ATOM 12 C LIG 1 7.297 -0.405 -0.665 0.00 0.00 +0.129 A ATOM 13 C LIG 1 8.200 -0.084 -1.679 0.00 0.00 +0.047 A ATOM 14 C LIG 1 9.440 0.473 -1.358 0.00 0.00 +0.019 A ATOM 15 C LIG 1 9.773 0.690 -0.022 0.00 0.00 +0.018 A ATOM 16 BR LIG 1 11.451 1.443 0.415 0.00 0.00 -0.050 Br ATOM 17 C LIG 1 8.882 0.350 0.997 0.00 0.00 +0.019 A ATOM 18 C LIG 1 7.643 -0.207 0.675 0.00 0.00 +0.047 A ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 C LIG 1 -1.087 0.313 1.793 0.00 0.00 +0.143 C BRANCH 19 22 ATOM 20 C LIG 1 -3.961 -0.386 -0.608 0.00 0.00 -0.046 A ATOM 21 C LIG 1 -2.894 0.234 0.054 0.00 0.00 +0.012 A ATOM 22 C LIG 1 -2.238 -0.398 1.127 0.00 0.00 +0.012 A ATOM 23 C LIG 1 -2.640 -1.687 1.520 0.00 0.00 +0.125 A ATOM 24 C LIG 1 -3.700 -2.308 0.853 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -4.356 -1.662 -0.199 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 O LIG 1 -1.925 -2.252 2.543 0.00 0.00 -0.495 OA ATOM 27 C LIG 1 -2.367 -3.512 3.033 0.00 0.00 +0.277 C ENDBRANCH 23 26 BRANCH 20 28 ATOM 28 C LIG 1 -4.668 0.312 -1.745 0.00 0.00 +0.049 C BRANCH 28 29 ATOM 29 C LIG 1 -5.545 1.500 -1.302 0.00 0.00 +0.102 C BRANCH 29 31 ATOM 30 C LIG 1 -6.618 1.209 0.994 0.00 0.00 +0.004 C ATOM 31 C LIG 1 -6.799 1.076 -0.513 0.00 0.00 +0.011 C ENDBRANCH 29 31 BRANCH 29 32 ATOM 32 C LIG 1 -5.983 2.266 -2.539 0.00 0.00 +0.308 C ATOM 33 O LIG 1 -6.072 1.792 -3.661 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -6.296 3.557 -2.279 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 -6.201 3.812 -1.342 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 20 28 ENDBRANCH 19 22 ENDBRANCH 1 19 TORSDOF 11