REMARK Name = BDB013527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.805 -0.436 -0.990 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -1.226 -0.478 -2.332 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -2.333 -1.381 -2.800 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -0.618 0.378 -3.262 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.404 1.255 -2.886 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.853 1.305 -1.565 0.00 0.00 -0.039 A ATOM 7 C LIG 1 0.226 0.455 -0.632 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -1.407 -1.312 0.092 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 -5.183 -1.984 0.530 0.00 0.00 +0.189 C ATOM 10 O LIG 1 -5.579 -0.838 -0.230 0.00 0.00 -0.486 OA ATOM 11 C LIG 1 -5.572 0.381 0.380 0.00 0.00 +0.147 A ATOM 12 C LIG 1 -4.611 0.916 1.234 0.00 0.00 +0.147 A ATOM 13 C LIG 1 -4.792 2.202 1.778 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -5.922 2.955 1.464 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -6.870 2.437 0.590 0.00 0.00 +0.004 A ATOM 16 S LIG 1 -3.069 0.137 1.607 0.00 0.00 +0.065 S ATOM 17 O LIG 1 -3.227 -0.589 2.851 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -2.053 1.162 1.486 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 -2.833 -1.000 0.378 0.00 0.00 -0.169 NA ATOM 20 C LIG 1 -6.688 1.164 0.048 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -3.667 -2.228 0.476 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 -7.354 -2.259 1.834 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -5.837 -2.131 1.920 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 1.944 2.255 -1.063 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 3.120 1.549 -0.387 0.00 0.00 -0.039 A ATOM 26 C LIG 1 3.692 0.386 -0.929 0.00 0.00 +0.008 A ATOM 27 C LIG 1 4.785 -0.237 -0.311 0.00 0.00 -0.041 A ATOM 28 C LIG 1 5.356 -1.508 -0.886 0.00 0.00 +0.051 C ATOM 29 C LIG 1 6.748 -1.835 -0.330 0.00 0.00 +0.089 C ATOM 30 N LIG 1 6.753 -1.740 1.137 0.00 0.00 -0.301 NA ATOM 31 C LIG 1 6.512 -0.344 1.549 0.00 0.00 +0.119 C ATOM 32 C LIG 1 8.019 -2.218 1.686 0.00 0.00 +0.105 C ATOM 33 C LIG 1 5.310 0.289 0.880 0.00 0.00 -0.030 A ATOM 34 C LIG 1 4.752 1.458 1.414 0.00 0.00 +0.005 A ATOM 35 C LIG 1 3.670 2.080 0.788 0.00 0.00 +0.004 A ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 2.426 3.373 -2.008 0.00 0.00 +0.133 C BRANCH 36 37 ATOM 37 C LIG 1 3.572 3.022 -2.917 0.00 0.00 +0.306 C ATOM 38 O LIG 1 4.669 3.560 -2.919 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 3.291 2.076 -3.828 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 4.132 1.977 -4.322 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 6 24 TORSDOF 8