REMARK Name = BDB060156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.866 0.388 -0.911 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -0.970 0.006 0.089 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -1.237 -0.232 1.430 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -0.213 -0.689 2.260 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.070 -0.905 1.747 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.365 -0.632 0.407 0.00 0.00 +0.057 A ATOM 7 C LIG 1 0.332 -0.186 -0.412 0.00 0.00 -0.002 A ATOM 8 C LIG 1 0.329 0.111 -1.877 0.00 0.00 +0.058 C ATOM 9 C LIG 1 -1.032 0.803 -2.046 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -3.194 1.028 -0.719 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 -4.416 4.589 -0.009 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -4.334 3.258 -0.437 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -3.190 2.465 -0.206 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -2.121 3.064 0.473 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -2.194 4.392 0.903 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -3.338 5.154 0.663 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 -5.763 6.537 0.177 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -5.592 5.215 -0.318 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 -4.177 0.075 0.019 0.00 0.00 +0.257 C ATOM 20 N LIG 1 -3.897 -1.293 -0.197 0.00 0.00 -0.184 N ATOM 21 H LIG 1 -3.036 -1.506 -0.702 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 -5.149 0.434 0.668 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 -4.480 -2.535 0.721 0.00 0.00 +0.076 S ATOM 24 O LIG 1 -4.489 -2.147 2.113 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -3.746 -3.710 0.292 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -6.131 -2.716 0.153 0.00 0.00 +0.127 A ATOM 27 C LIG 1 -7.156 -2.065 0.814 0.00 0.00 +0.139 A ATOM 28 N LIG 1 -8.459 -2.188 0.458 0.00 0.00 -0.261 NA ATOM 29 C LIG 1 -8.735 -3.001 -0.587 0.00 0.00 +0.111 A ATOM 30 C LIG 1 -7.770 -3.701 -1.296 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -6.439 -3.560 -0.914 0.00 0.00 +0.032 A ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 32 ATOM 32 N LIG 1 2.673 -1.013 -0.051 0.00 0.00 -0.192 N BRANCH 32 33 ATOM 33 S LIG 1 3.605 0.169 -0.851 0.00 0.00 +0.076 S ATOM 34 O LIG 1 3.447 -0.056 -2.273 0.00 0.00 -0.150 OA ATOM 35 O LIG 1 3.303 1.478 -0.306 0.00 0.00 -0.150 OA BRANCH 33 36 ATOM 36 C LIG 1 5.300 -0.234 -0.360 0.00 0.00 +0.115 A ATOM 37 C LIG 1 6.217 -0.810 -1.275 0.00 0.00 -0.023 A ATOM 38 C LIG 1 5.905 -1.143 -2.710 0.00 0.00 +0.046 C ATOM 39 C LIG 1 7.525 -1.098 -0.835 0.00 0.00 +0.008 A ATOM 40 C LIG 1 7.945 -0.810 0.464 0.00 0.00 -0.050 A ATOM 41 C LIG 1 9.337 -1.150 0.907 0.00 0.00 +0.044 C ATOM 42 C LIG 1 7.035 -0.244 1.355 0.00 0.00 +0.008 A ATOM 43 C LIG 1 5.714 0.052 0.968 0.00 0.00 -0.023 A ATOM 44 C LIG 1 4.833 0.697 2.007 0.00 0.00 +0.046 C ENDBRANCH 33 36 ENDBRANCH 32 33 BRANCH 32 45 ATOM 45 C LIG 1 2.775 -2.406 -0.566 0.00 0.00 +0.251 C BRANCH 45 46 ATOM 46 C LIG 1 3.996 -3.139 -0.075 0.00 0.00 +0.324 C ATOM 47 O LIG 1 4.683 -3.903 -0.736 0.00 0.00 -0.249 OA BRANCH 46 48 ATOM 48 O LIG 1 4.277 -2.928 1.228 0.00 0.00 -0.479 OA ATOM 49 H LIG 1 5.110 -3.422 1.381 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 32 45 ENDBRANCH 6 32 TORSDOF 12