REMARK Name = BDB033276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.830 0.459 0.126 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 0.690 0.998 0.890 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.235 1.867 0.045 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.855 1.019 -1.083 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.421 1.894 -2.227 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.722 1.671 -1.689 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -2.324 0.599 -0.839 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.047 -0.144 -1.512 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.513 0.237 -1.299 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.797 2.568 -1.619 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.986 2.258 -0.964 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -5.989 3.209 -1.015 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -5.854 4.409 -1.608 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -4.671 4.620 -2.197 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -3.641 3.761 -2.237 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -5.207 1.031 -0.408 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.389 0.929 0.957 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.831 -0.315 1.439 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -5.981 -0.549 2.809 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -5.724 0.485 3.696 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -5.877 0.278 5.010 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.295 1.729 3.244 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -5.114 1.950 1.875 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.030 -1.438 0.509 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -7.325 -1.759 0.076 0.00 0.00 -0.290 N ATOM 26 O LIG 1 -5.019 -2.046 0.165 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -7.457 -2.907 -0.847 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.493 -2.693 -1.953 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.738 -4.195 -0.070 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -8.554 -1.130 0.612 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -8.999 0.138 -0.117 0.00 0.00 +0.358 C ATOM 32 F LIG 1 -10.294 0.401 0.205 0.00 0.00 -0.208 F ATOM 33 F LIG 1 -8.279 1.206 0.314 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 3.034 1.296 0.285 0.00 0.00 +0.116 C BRANCH 34 38 ATOM 35 C LIG 1 7.057 0.051 0.770 0.00 0.00 +0.103 C ATOM 36 C LIG 1 6.288 1.362 1.012 0.00 0.00 +0.180 C ATOM 37 O LIG 1 5.414 1.614 -0.091 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 4.349 0.655 -0.223 0.00 0.00 +0.132 C ATOM 39 C LIG 1 4.650 -0.682 0.474 0.00 0.00 +0.034 C ATOM 40 C LIG 1 6.113 -1.073 0.308 0.00 0.00 +0.025 C BRANCH 35 41 ATOM 41 N LIG 1 8.056 0.253 -0.316 0.00 0.00 -0.175 NA ATOM 42 H LIG 1 7.692 0.877 -1.042 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 9.592 0.748 0.111 0.00 0.00 +0.095 S ATOM 44 O LIG 1 10.268 1.126 -1.102 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 9.483 1.620 1.252 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 10.201 -0.703 0.654 0.00 0.00 -0.180 NA ATOM 47 H LIG 1 9.863 -0.937 1.582 0.00 0.00 +0.149 HD BRANCH 46 48 ATOM 48 C LIG 1 10.297 -1.811 -0.305 0.00 0.00 +0.106 C BRANCH 48 50 ATOM 49 C LIG 1 12.692 -2.427 0.277 0.00 0.00 +0.005 C ATOM 50 C LIG 1 11.240 -2.882 0.240 0.00 0.00 +0.013 C ENDBRANCH 48 50 ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 35 41 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 14