REMARK Name = BDB013500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.646 2.855 1.133 0.00 0.00 +0.044 C ATOM 2 C LIG 1 1.297 2.550 0.544 0.00 0.00 -0.046 A ATOM 3 C LIG 1 1.093 1.501 -0.372 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.197 1.303 -0.907 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.294 2.097 -0.530 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -1.074 3.116 0.403 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.202 3.341 0.926 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.206 0.578 -0.837 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 1.901 -0.865 -0.661 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 2.866 -1.935 -1.565 0.00 0.00 +0.065 S ATOM 11 O LIG 1 2.409 -3.289 -1.339 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 2.954 -1.397 -2.908 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 4.467 -1.772 -0.827 0.00 0.00 +0.147 A ATOM 14 C LIG 1 4.653 -2.040 0.526 0.00 0.00 +0.147 A ATOM 15 C LIG 1 5.933 -1.969 1.079 0.00 0.00 +0.047 A ATOM 16 C LIG 1 7.018 -1.589 0.287 0.00 0.00 +0.004 A ATOM 17 C LIG 1 6.828 -1.295 -1.062 0.00 0.00 +0.002 A ATOM 18 O LIG 1 3.643 -2.423 1.361 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 2.767 -1.327 1.672 0.00 0.00 +0.186 C ATOM 20 C LIG 1 2.295 -1.548 3.108 0.00 0.00 +0.053 C ATOM 21 C LIG 1 5.554 -1.391 -1.625 0.00 0.00 +0.032 A ATOM 22 C LIG 1 1.560 -1.307 0.722 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 -2.665 1.787 -1.142 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -3.280 0.506 -0.539 0.00 0.00 -0.026 A ATOM 25 C LIG 1 -3.747 -0.560 -1.371 0.00 0.00 +0.088 A ATOM 26 C LIG 1 -4.294 -1.689 -0.728 0.00 0.00 +0.125 A ATOM 27 N LIG 1 -4.812 -2.844 -1.254 0.00 0.00 -0.129 NA ATOM 28 N LIG 1 -5.215 -3.617 -0.257 0.00 0.00 -0.065 NA ATOM 29 N LIG 1 -4.949 -2.969 0.888 0.00 0.00 -0.247 N ATOM 30 C LIG 1 -5.282 -3.590 2.142 0.00 0.00 +0.175 C ATOM 31 C LIG 1 -4.380 -1.744 0.659 0.00 0.00 +0.089 A ATOM 32 C LIG 1 -3.950 -0.713 1.491 0.00 0.00 +0.030 A ATOM 33 C LIG 1 -3.405 0.409 0.864 0.00 0.00 +0.007 A BRANCH 25 34 ATOM 34 C LIG 1 -3.668 -0.502 -2.872 0.00 0.00 +0.420 C ATOM 35 F LIG 1 -4.266 0.622 -3.366 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -2.381 -0.464 -3.319 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -4.256 -1.537 -3.528 0.00 0.00 -0.166 F ENDBRANCH 25 34 ENDBRANCH 23 24 BRANCH 23 38 ATOM 38 C LIG 1 -3.707 2.918 -1.086 0.00 0.00 +0.133 C BRANCH 38 39 ATOM 39 C LIG 1 -3.272 4.104 -1.898 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -2.767 4.090 -3.007 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -3.530 5.273 -1.279 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -3.224 5.948 -1.922 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 23 38 ENDBRANCH 5 23 TORSDOF 8