REMARK Name = BDB060902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.541 2.306 4.498 0.00 0.00 +0.052 C ATOM 2 C LIG 1 1.567 1.697 3.127 0.00 0.00 +0.047 C ATOM 3 C LIG 1 2.946 1.480 2.563 0.00 0.00 +0.251 C ATOM 4 O LIG 1 3.920 1.951 3.153 0.00 0.00 -0.270 OA ATOM 5 N LIG 1 3.037 0.783 1.365 0.00 0.00 -0.251 N ATOM 6 C LIG 1 1.899 -0.001 0.936 0.00 0.00 +0.191 C ATOM 7 C LIG 1 1.995 -0.405 -0.500 0.00 0.00 +0.016 C ATOM 8 C LIG 1 3.152 -0.352 -1.178 0.00 0.00 +0.009 C ATOM 9 C LIG 1 4.373 0.132 -0.538 0.00 0.00 -0.001 C ATOM 10 N LIG 1 0.730 0.805 1.136 0.00 0.00 -0.310 N ATOM 11 H LIG 1 -0.114 0.508 0.665 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 4.247 0.698 0.683 0.00 0.00 +0.089 C ATOM 13 C LIG 1 0.494 1.369 2.371 0.00 0.00 +0.098 C ENDROOT BRANCH 9 14 ATOM 14 C LIG 1 5.636 0.055 -1.219 0.00 0.00 +0.021 A ATOM 15 C LIG 1 5.968 -0.799 -2.251 0.00 0.00 +0.117 A ATOM 16 N LIG 1 7.269 -0.528 -2.557 0.00 0.00 -0.268 N ATOM 17 N LIG 1 7.810 0.453 -1.826 0.00 0.00 -0.179 NA ATOM 18 C LIG 1 6.818 0.804 -1.002 0.00 0.00 +0.143 A BRANCH 16 19 ATOM 19 C LIG 1 8.021 -1.222 -3.623 0.00 0.00 +0.107 C ATOM 20 C LIG 1 8.210 -2.721 -3.637 0.00 0.00 +0.029 C ATOM 21 C LIG 1 9.383 -1.825 -3.373 0.00 0.00 +0.029 C ENDBRANCH 16 19 ENDBRANCH 9 14 BRANCH 13 22 ATOM 22 N LIG 1 -0.796 1.648 2.766 0.00 0.00 -0.300 N ATOM 23 H LIG 1 -0.901 2.414 3.426 0.00 0.00 +0.153 HD BRANCH 22 24 ATOM 24 C LIG 1 -1.981 0.905 2.597 0.00 0.00 +0.068 A ATOM 25 C LIG 1 -3.216 1.548 2.795 0.00 0.00 +0.146 A ATOM 26 F LIG 1 -3.231 2.829 3.195 0.00 0.00 -0.203 F ATOM 27 C LIG 1 -4.431 0.901 2.595 0.00 0.00 +0.068 A ATOM 28 C LIG 1 -4.424 -0.424 2.164 0.00 0.00 +0.108 A ATOM 29 C LIG 1 -3.216 -1.105 1.989 0.00 0.00 +0.030 A ATOM 30 C LIG 1 -2.003 -0.436 2.192 0.00 0.00 +0.028 A BRANCH 28 31 ATOM 31 S LIG 1 -5.968 -1.281 1.932 0.00 0.00 +0.061 S ATOM 32 O LIG 1 -6.958 -0.601 2.739 0.00 0.00 -0.153 OA ATOM 33 O LIG 1 -5.704 -2.694 2.102 0.00 0.00 -0.153 OA BRANCH 31 34 ATOM 34 N LIG 1 -6.332 -1.006 0.306 0.00 0.00 -0.174 NA ATOM 35 C LIG 1 -5.554 -1.770 -0.707 0.00 0.00 +0.125 C ATOM 36 C LIG 1 -5.862 -1.263 -2.127 0.00 0.00 +0.101 C ATOM 37 N LIG 1 -5.464 0.146 -2.323 0.00 0.00 -0.303 NA ATOM 38 C LIG 1 -6.122 0.704 -3.503 0.00 0.00 +0.105 C ATOM 39 C LIG 1 -5.712 0.963 -1.117 0.00 0.00 +0.101 C ATOM 40 C LIG 1 -6.720 0.367 -0.115 0.00 0.00 +0.125 C ENDBRANCH 31 34 ENDBRANCH 28 31 ENDBRANCH 22 24 ENDBRANCH 13 22 TORSDOF 6