REMARK Name = BDB054542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.281 -0.062 -0.702 0.00 0.00 +0.102 C ATOM 2 C LIG 1 -0.675 -0.997 0.114 0.00 0.00 +0.092 C ATOM 3 C LIG 1 -0.041 -2.391 0.381 0.00 0.00 +0.094 C ATOM 4 N LIG 1 1.151 -2.714 -0.411 0.00 0.00 -0.315 NA ATOM 5 H LIG 1 1.971 -2.234 -0.033 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 0.954 -2.307 -1.798 0.00 0.00 +0.084 C ATOM 7 C LIG 1 0.861 -0.789 -1.950 0.00 0.00 +0.055 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 3.615 1.793 1.485 0.00 0.00 -0.022 A ATOM 9 C LIG 1 3.283 2.186 0.187 0.00 0.00 +0.006 A ATOM 10 C LIG 1 2.212 1.586 -0.482 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.435 0.569 0.114 0.00 0.00 -0.015 A ATOM 12 C LIG 1 1.768 0.208 1.429 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.841 0.807 2.103 0.00 0.00 +0.006 A BRANCH 8 14 ATOM 14 C LIG 1 4.763 2.445 2.215 0.00 0.00 +0.195 C BRANCH 14 15 ATOM 15 O LIG 1 5.960 2.448 1.435 0.00 0.00 -0.375 OA BRANCH 15 16 ATOM 16 C LIG 1 6.613 1.174 1.423 0.00 0.00 +0.165 C BRANCH 16 17 ATOM 17 C LIG 1 7.912 1.289 0.616 0.00 0.00 +0.037 C ATOM 18 C LIG 1 8.908 2.212 1.327 0.00 0.00 +0.012 C BRANCH 17 19 ATOM 19 C LIG 1 8.523 -0.094 0.369 0.00 0.00 +0.165 C BRANCH 19 21 ATOM 20 C LIG 1 9.390 -2.020 1.417 0.00 0.00 +0.193 C ATOM 21 O LIG 1 8.782 -0.749 1.610 0.00 0.00 -0.383 OA ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 22 ATOM 22 C LIG 1 -2.060 -1.166 -0.481 0.00 0.00 +0.105 A ATOM 23 C LIG 1 -3.279 -1.441 0.182 0.00 0.00 +0.088 A ATOM 24 BR LIG 1 -3.508 -1.669 2.025 0.00 0.00 -0.044 Br ATOM 25 C LIG 1 -4.232 -1.485 -0.802 0.00 0.00 +0.182 A ATOM 26 O LIG 1 -3.621 -1.264 -1.999 0.00 0.00 -0.353 OA ATOM 27 N LIG 1 -2.268 -1.054 -1.803 0.00 0.00 -0.081 NA BRANCH 25 28 ATOM 28 C LIG 1 -5.664 -1.735 -0.853 0.00 0.00 +0.024 A ATOM 29 C LIG 1 -6.582 -0.812 -1.399 0.00 0.00 -0.035 A ATOM 30 C LIG 1 -7.954 -1.137 -1.404 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -8.411 -2.346 -0.881 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -7.506 -3.252 -0.342 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.144 -2.949 -0.329 0.00 0.00 +0.012 A BRANCH 29 34 ATOM 34 C LIG 1 -6.177 0.544 -1.950 0.00 0.00 +0.054 C BRANCH 34 35 ATOM 35 C LIG 1 -5.838 1.571 -0.863 0.00 0.00 +0.109 C BRANCH 35 36 ATOM 36 N LIG 1 -6.938 1.823 0.051 0.00 0.00 -0.315 N ATOM 37 H LIG 1 -7.036 1.206 0.848 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -8.015 2.597 -0.313 0.00 0.00 +0.210 C ATOM 39 O LIG 1 -8.107 3.177 -1.389 0.00 0.00 -0.276 OA ATOM 40 C LIG 1 -9.106 2.641 0.722 0.00 0.00 +0.109 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 25 28 ENDBRANCH 2 22 BRANCH 1 41 ATOM 41 O LIG 1 -0.467 1.092 -1.150 0.00 0.00 -0.383 OA ATOM 42 H LIG 1 -1.140 0.767 -1.780 0.00 0.00 +0.211 HD ENDBRANCH 1 41 TORSDOF 13