REMARK Name = BDB059936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.913 4.642 1.796 0.00 0.00 +0.065 C ATOM 2 C LIG 1 -1.922 3.156 2.182 0.00 0.00 +0.181 C ATOM 3 C LIG 1 -2.951 2.979 3.317 0.00 0.00 +0.065 C ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.415 2.248 1.032 0.00 0.00 +0.275 C ATOM 5 N LIG 1 -2.028 0.904 1.158 0.00 0.00 -0.182 N ATOM 6 H LIG 1 -1.457 0.613 1.949 0.00 0.00 +0.177 HD ATOM 7 O LIG 1 -3.115 2.653 0.115 0.00 0.00 -0.270 OA BRANCH 5 8 ATOM 8 S LIG 1 -2.414 -0.319 0.116 0.00 0.00 +0.074 S ATOM 9 O LIG 1 -1.947 -1.533 0.752 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 -1.977 0.043 -1.214 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.186 -0.344 0.172 0.00 0.00 +0.109 A ATOM 12 C LIG 1 -4.828 -0.816 1.319 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -6.226 -0.819 1.378 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.984 -0.376 0.292 0.00 0.00 +0.034 A ATOM 15 C LIG 1 -6.324 0.057 -0.867 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -4.927 0.079 -0.928 0.00 0.00 +0.030 A BRANCH 14 17 ATOM 17 N LIG 1 -8.393 -0.346 0.274 0.00 0.00 -0.285 N ATOM 18 H LIG 1 -8.820 -0.089 -0.608 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -9.259 -0.675 1.305 0.00 0.00 +0.222 C ATOM 20 O LIG 1 -8.946 -1.021 2.441 0.00 0.00 -0.275 OA BRANCH 19 21 ATOM 21 C LIG 1 -10.723 -0.517 0.917 0.00 0.00 +0.131 C BRANCH 21 22 ATOM 22 C LIG 1 -11.162 -1.478 -0.164 0.00 0.00 -0.039 A ATOM 23 C LIG 1 -11.091 -2.863 0.049 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -11.502 -3.755 -0.943 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -11.993 -3.273 -2.155 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -12.075 -1.897 -2.374 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -11.664 -1.002 -1.384 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 5 8 ENDBRANCH 2 4 BRANCH 2 28 ATOM 28 O LIG 1 -0.677 2.743 2.763 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 0.504 2.853 2.088 0.00 0.00 +0.122 A ATOM 30 C LIG 1 1.636 2.799 2.905 0.00 0.00 +0.046 A ATOM 31 C LIG 1 2.919 2.906 2.363 0.00 0.00 +0.007 A ATOM 32 C LIG 1 3.088 3.064 0.985 0.00 0.00 -0.044 A ATOM 33 C LIG 1 1.956 3.085 0.164 0.00 0.00 +0.007 A ATOM 34 C LIG 1 0.671 2.978 0.712 0.00 0.00 +0.046 A BRANCH 32 35 ATOM 35 C LIG 1 4.467 3.188 0.391 0.00 0.00 +0.076 C BRANCH 35 36 ATOM 36 C LIG 1 5.084 1.833 0.047 0.00 0.00 +0.233 C BRANCH 36 37 ATOM 37 O LIG 1 6.383 2.075 -0.500 0.00 0.00 -0.492 OA BRANCH 37 38 ATOM 38 C LIG 1 7.115 0.987 -0.885 0.00 0.00 +0.121 A ATOM 39 C LIG 1 8.373 1.291 -1.410 0.00 0.00 +0.048 A ATOM 40 C LIG 1 9.227 0.273 -1.844 0.00 0.00 +0.033 A ATOM 41 C LIG 1 8.836 -1.067 -1.750 0.00 0.00 +0.086 A ATOM 42 C LIG 1 7.572 -1.365 -1.236 0.00 0.00 +0.033 A ATOM 43 C LIG 1 6.714 -0.347 -0.800 0.00 0.00 +0.048 A BRANCH 41 44 ATOM 44 N LIG 1 9.667 -2.102 -2.210 0.00 0.00 -0.149 NA ATOM 45 N LIG 1 10.620 -2.275 -1.419 0.00 0.00 -0.149 NA BRANCH 45 46 ATOM 46 C LIG 1 11.466 -3.305 -1.869 0.00 0.00 +0.086 A ATOM 47 C LIG 1 12.119 -3.244 -3.108 0.00 0.00 +0.029 A ATOM 48 C LIG 1 12.982 -4.266 -3.510 0.00 0.00 +0.002 A ATOM 49 C LIG 1 13.207 -5.356 -2.672 0.00 0.00 +0.000 A ATOM 50 C LIG 1 12.573 -5.424 -1.432 0.00 0.00 +0.002 A ATOM 51 C LIG 1 11.710 -4.400 -1.033 0.00 0.00 +0.029 A ENDBRANCH 45 46 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 14