REMARK Name = BDB049054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.875 -0.522 1.383 0.00 0.00 -0.307 N ATOM 2 H LIG 1 -0.646 -0.785 0.435 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.155 -0.368 2.285 0.00 0.00 +0.244 C ATOM 4 O LIG 1 0.003 -0.419 3.500 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.512 -0.164 1.705 0.00 0.00 +0.037 A ATOM 6 C LIG 1 2.626 -0.525 2.464 0.00 0.00 +0.013 A ATOM 7 C LIG 1 3.920 -0.346 1.959 0.00 0.00 +0.005 A ATOM 8 C LIG 1 4.136 0.207 0.686 0.00 0.00 -0.041 A ATOM 9 C LIG 1 2.998 0.581 -0.057 0.00 0.00 +0.005 A ATOM 10 C LIG 1 1.702 0.403 0.443 0.00 0.00 +0.013 A BRANCH 8 11 ATOM 11 C LIG 1 5.543 0.426 0.102 0.00 0.00 -0.003 C ATOM 12 C LIG 1 5.776 1.941 -0.174 0.00 0.00 +0.015 C ATOM 13 C LIG 1 7.154 2.185 -0.814 0.00 0.00 -0.010 C ATOM 14 C LIG 1 8.252 1.693 0.140 0.00 0.00 +0.007 C ATOM 15 C LIG 1 8.077 0.192 0.406 0.00 0.00 -0.010 C ATOM 16 C LIG 1 8.170 -0.578 -0.919 0.00 0.00 +0.007 C ATOM 17 C LIG 1 7.072 -0.098 -1.877 0.00 0.00 -0.010 C ATOM 18 C LIG 1 7.243 1.407 -2.137 0.00 0.00 +0.007 C ATOM 19 C LIG 1 6.696 -0.052 1.038 0.00 0.00 +0.015 C ATOM 20 C LIG 1 5.693 -0.349 -1.241 0.00 0.00 +0.015 C ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 1 21 ATOM 21 C LIG 1 -2.199 -0.878 1.841 0.00 0.00 +0.143 C BRANCH 21 23 ATOM 22 C LIG 1 -3.653 -1.762 -0.057 0.00 0.00 +0.125 A ATOM 23 C LIG 1 -3.210 -0.689 0.738 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -3.688 0.610 0.477 0.00 0.00 +0.012 A ATOM 25 C LIG 1 -4.615 0.851 -0.542 0.00 0.00 -0.046 A ATOM 26 C LIG 1 -5.053 -0.226 -1.316 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -4.578 -1.519 -1.075 0.00 0.00 +0.046 A BRANCH 22 28 ATOM 28 O LIG 1 -3.121 -2.985 0.247 0.00 0.00 -0.492 OA BRANCH 28 29 ATOM 29 C LIG 1 -3.488 -4.129 -0.523 0.00 0.00 +0.229 C BRANCH 29 31 ATOM 30 C LIG 1 -5.135 -6.025 -0.732 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -4.764 -4.764 0.025 0.00 0.00 +0.038 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 22 28 BRANCH 25 32 ATOM 32 C LIG 1 -5.131 2.248 -0.799 0.00 0.00 +0.049 C BRANCH 32 33 ATOM 33 C LIG 1 -6.068 2.773 0.303 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 -6.351 4.240 0.063 0.00 0.00 +0.308 C ATOM 35 O LIG 1 -6.254 4.845 -0.992 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -6.756 4.877 1.179 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 -6.905 5.801 0.889 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 C LIG 1 -7.387 1.995 0.459 0.00 0.00 +0.011 C ATOM 39 C LIG 1 -8.263 1.955 -0.787 0.00 0.00 +0.004 C ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 12