REMARK Name = BDB033245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.313 1.050 0.910 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.893 -0.166 1.574 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.516 0.034 0.896 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.379 -0.578 -0.508 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.549 -1.789 -0.457 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.915 -1.389 -0.084 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.954 -0.390 0.998 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.662 -0.313 1.810 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.943 1.524 0.888 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.898 2.884 0.626 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.345 1.880 1.416 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.761 1.672 2.686 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.670 2.527 3.179 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.221 3.554 2.525 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.820 3.703 1.247 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -3.559 3.194 -0.662 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.702 1.412 -1.935 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -3.587 2.199 -1.612 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -2.421 2.088 -2.385 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -2.352 1.180 -3.441 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -3.468 0.418 -3.756 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -3.417 -0.430 -4.791 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.647 0.543 -3.033 0.00 0.00 +0.055 A BRANCH 17 27 ATOM 24 C LIG 1 -8.014 1.922 1.088 0.00 0.00 +0.030 C ATOM 25 C LIG 1 -7.924 0.807 0.039 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -6.550 0.615 -0.477 0.00 0.00 -0.287 N ATOM 27 C LIG 1 -6.023 1.603 -1.312 0.00 0.00 +0.251 C ATOM 28 O LIG 1 -6.625 2.632 -1.614 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 -5.803 -0.544 0.066 0.00 0.00 +0.099 C ATOM 30 C LIG 1 -5.891 -1.788 -0.828 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -6.298 -0.877 1.486 0.00 0.00 +0.182 C ATOM 32 O LIG 1 -7.697 -1.172 1.572 0.00 0.00 -0.376 OA ATOM 33 C LIG 1 -8.512 -0.501 0.603 0.00 0.00 +0.182 C ENDBRANCH 17 27 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 2.752 -2.578 0.181 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 4.272 -2.317 0.024 0.00 0.00 +0.132 C ATOM 36 O LIG 1 4.803 -1.664 1.179 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 6.128 -1.164 0.966 0.00 0.00 +0.180 C ATOM 38 C LIG 1 7.060 -2.161 0.249 0.00 0.00 +0.102 C ATOM 39 C LIG 1 6.485 -3.574 0.306 0.00 0.00 +0.025 C ATOM 40 C LIG 1 5.029 -3.641 -0.166 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 7.240 -1.784 -1.163 0.00 0.00 -0.185 NA ATOM 42 H LIG 1 6.456 -1.738 -1.809 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 S LIG 1 8.687 -1.167 -1.722 0.00 0.00 +0.059 S ATOM 44 O LIG 1 9.750 -2.028 -1.255 0.00 0.00 -0.153 OA ATOM 45 O LIG 1 8.492 -0.886 -3.127 0.00 0.00 -0.153 OA BRANCH 43 46 ATOM 46 C LIG 1 8.797 0.383 -0.866 0.00 0.00 +0.105 A ATOM 47 C LIG 1 8.076 1.481 -1.344 0.00 0.00 +0.028 A ATOM 48 C LIG 1 8.160 2.700 -0.673 0.00 0.00 +0.002 A ATOM 49 C LIG 1 8.966 2.820 0.460 0.00 0.00 +0.000 A ATOM 50 C LIG 1 9.697 1.725 0.923 0.00 0.00 +0.002 A ATOM 51 C LIG 1 9.620 0.502 0.258 0.00 0.00 +0.028 A ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 9