REMARK Name = BDB053535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.988 -0.848 -0.436 0.00 0.00 +0.151 A ATOM 2 C LIG 1 -1.046 -1.862 -0.729 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -1.196 -3.300 -1.090 0.00 0.00 +0.044 C ATOM 4 C LIG 1 0.046 -3.815 -1.863 0.00 0.00 +0.043 C ATOM 5 C LIG 1 1.359 -3.240 -1.388 0.00 0.00 -0.001 A ATOM 6 C LIG 1 1.442 -1.987 -0.798 0.00 0.00 +0.097 A ATOM 7 N LIG 1 2.582 -1.405 -0.397 0.00 0.00 -0.212 NA ATOM 8 C LIG 1 3.710 -2.098 -0.617 0.00 0.00 +0.220 A ATOM 9 N LIG 1 3.742 -3.303 -1.216 0.00 0.00 -0.222 NA ATOM 10 C LIG 1 2.569 -3.852 -1.587 0.00 0.00 +0.120 A ATOM 11 C LIG 1 0.197 -1.276 -0.581 0.00 0.00 +0.091 A ATOM 12 N LIG 1 -0.040 0.024 -0.247 0.00 0.00 -0.264 N ATOM 13 C LIG 1 0.925 1.076 -0.029 0.00 0.00 +0.173 C ATOM 14 N LIG 1 -1.360 0.311 -0.134 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 17 ATOM 15 N LIG 1 -4.052 0.274 -0.156 0.00 0.00 -0.280 N ATOM 16 H LIG 1 -3.372 0.921 0.235 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -3.461 -0.953 -0.411 0.00 0.00 +0.269 C ATOM 18 O LIG 1 -4.032 -2.030 -0.543 0.00 0.00 -0.268 OA BRANCH 15 20 ATOM 19 C LIG 1 -6.452 0.046 -0.695 0.00 0.00 -0.026 A ATOM 20 C LIG 1 -5.411 0.458 0.168 0.00 0.00 +0.040 A ATOM 21 C LIG 1 -5.718 1.147 1.367 0.00 0.00 -0.026 A ATOM 22 C LIG 1 -7.062 1.356 1.718 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -8.089 0.903 0.899 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -7.786 0.263 -0.298 0.00 0.00 +0.005 A BRANCH 19 26 ATOM 25 C LIG 1 -5.798 0.609 -3.063 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -6.238 -0.484 -2.098 0.00 0.00 +0.033 C ENDBRANCH 19 26 BRANCH 21 27 ATOM 27 C LIG 1 -4.658 1.662 2.319 0.00 0.00 +0.033 C ATOM 28 C LIG 1 -4.185 3.058 1.943 0.00 0.00 +0.009 C ENDBRANCH 21 27 ENDBRANCH 15 20 ENDBRANCH 1 17 BRANCH 8 29 ATOM 29 N LIG 1 4.956 -1.585 -0.277 0.00 0.00 -0.281 N ATOM 30 H LIG 1 5.677 -2.232 -0.570 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 5.376 -0.546 0.563 0.00 0.00 +0.076 A ATOM 32 C LIG 1 6.715 -0.112 0.495 0.00 0.00 +0.152 A ATOM 33 C LIG 1 7.201 0.920 1.306 0.00 0.00 +0.061 A ATOM 34 C LIG 1 6.325 1.592 2.162 0.00 0.00 +0.040 A ATOM 35 C LIG 1 4.986 1.194 2.222 0.00 0.00 +0.015 A ATOM 36 C LIG 1 4.519 0.141 1.426 0.00 0.00 +0.028 A BRANCH 34 37 ATOM 37 C LIG 1 6.772 2.706 3.039 0.00 0.00 +0.242 C ATOM 38 O LIG 1 6.129 3.042 4.026 0.00 0.00 -0.270 OA ATOM 39 N LIG 1 7.911 3.374 2.686 0.00 0.00 -0.325 N ATOM 40 H LIG 1 8.306 3.325 1.758 0.00 0.00 +0.145 HD ATOM 41 H LIG 1 8.121 4.202 3.231 0.00 0.00 +0.145 HD ENDBRANCH 34 37 BRANCH 32 42 ATOM 42 O LIG 1 7.573 -0.782 -0.344 0.00 0.00 -0.404 OA BRANCH 42 43 ATOM 43 C LIG 1 7.889 0.007 -1.488 0.00 0.00 +0.575 C ATOM 44 F LIG 1 8.564 -0.764 -2.368 0.00 0.00 -0.133 F ATOM 45 F LIG 1 8.683 1.047 -1.147 0.00 0.00 -0.133 F ATOM 46 F LIG 1 6.779 0.473 -2.096 0.00 0.00 -0.133 F ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 29 31 ENDBRANCH 8 29 TORSDOF 9