REMARK Name = BDB013574 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.296 -2.405 -2.636 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -0.793 -1.558 -2.036 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -0.706 -0.151 -1.994 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -1.762 0.584 -1.420 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -2.888 -0.050 -0.871 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -2.958 -1.446 -0.926 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -1.924 -2.189 -1.497 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.506 0.595 -2.522 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 N LIG 1 1.676 0.473 -1.619 0.00 0.00 -0.172 NA ATOM 10 S LIG 1 3.164 0.560 -2.425 0.00 0.00 +0.061 S ATOM 11 O LIG 1 3.284 1.921 -2.910 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 3.253 -0.568 -3.326 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 4.426 0.340 -1.178 0.00 0.00 +0.109 A ATOM 14 C LIG 1 4.194 -0.213 0.093 0.00 0.00 -0.017 A ATOM 15 C LIG 1 5.278 -0.282 0.990 0.00 0.00 +0.051 A ATOM 16 C LIG 1 6.556 0.182 0.650 0.00 0.00 +0.130 A ATOM 17 C LIG 1 6.763 0.731 -0.612 0.00 0.00 +0.048 A ATOM 18 C LIG 1 2.858 -0.747 0.549 0.00 0.00 +0.041 C ATOM 19 C LIG 1 1.778 0.324 0.807 0.00 0.00 +0.006 C ATOM 20 C LIG 1 2.053 1.121 2.083 0.00 0.00 +0.009 C ATOM 21 C LIG 1 5.703 0.812 -1.520 0.00 0.00 +0.032 A ATOM 22 C LIG 1 1.578 1.273 -0.381 0.00 0.00 +0.113 C BRANCH 16 23 ATOM 23 O LIG 1 7.487 0.038 1.637 0.00 0.00 -0.406 OA BRANCH 23 24 ATOM 24 C LIG 1 8.811 0.470 1.367 0.00 0.00 +0.575 C ATOM 25 F LIG 1 9.573 0.236 2.458 0.00 0.00 -0.133 F ATOM 26 F LIG 1 8.846 1.794 1.106 0.00 0.00 -0.133 F ATOM 27 F LIG 1 9.343 -0.210 0.329 0.00 0.00 -0.133 F ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 28 ATOM 28 C LIG 1 -4.009 0.791 -0.262 0.00 0.00 +0.060 C BRANCH 28 29 ATOM 29 C LIG 1 -4.614 0.197 1.026 0.00 0.00 -0.036 A ATOM 30 C LIG 1 -3.842 0.085 2.213 0.00 0.00 -0.045 A ATOM 31 C LIG 1 -2.396 0.513 2.293 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -4.413 -0.485 3.369 0.00 0.00 +0.022 A ATOM 33 C LIG 1 -5.738 -0.923 3.378 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -6.505 -0.800 2.224 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -5.949 -0.248 1.066 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -6.302 -1.495 4.565 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -6.758 -1.958 5.527 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 -4.977 1.317 -1.345 0.00 0.00 +0.133 C BRANCH 38 39 ATOM 39 C LIG 1 -5.308 0.363 -2.461 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -5.033 0.530 -3.639 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -6.014 -0.714 -2.081 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -6.131 -1.217 -2.915 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 5 28 TORSDOF 10