REMARK Name = BDB005161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.206 1.105 2.426 0.00 0.00 +0.099 C ATOM 2 C LIG 1 -2.866 1.615 3.714 0.00 0.00 +0.033 C ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 1.471 0.112 1.986 0.00 0.00 +0.034 A ATOM 4 C LIG 1 0.217 0.714 1.813 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -0.859 0.443 2.679 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.656 -0.470 3.724 0.00 0.00 +0.005 A ATOM 7 C LIG 1 0.588 -1.074 3.903 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.647 -0.784 3.039 0.00 0.00 +0.023 A BRANCH 3 10 ATOM 9 C LIG 1 3.799 0.033 1.068 0.00 0.00 +0.248 C ATOM 10 N LIG 1 2.480 0.448 1.059 0.00 0.00 -0.281 N ATOM 11 H LIG 1 2.208 1.115 0.349 0.00 0.00 +0.155 HD ATOM 12 O LIG 1 4.353 -0.645 1.923 0.00 0.00 -0.270 OA BRANCH 9 17 ATOM 13 C LIG 1 6.245 1.408 -2.196 0.00 0.00 +0.155 A ATOM 14 C LIG 1 4.893 1.108 -2.398 0.00 0.00 +0.165 A ATOM 15 F LIG 1 4.347 1.247 -3.616 0.00 0.00 -0.202 F ATOM 16 C LIG 1 4.078 0.659 -1.361 0.00 0.00 +0.055 A ATOM 17 C LIG 1 4.618 0.512 -0.082 0.00 0.00 +0.040 A ATOM 18 C LIG 1 5.975 0.790 0.131 0.00 0.00 +0.017 A ATOM 19 C LIG 1 6.785 1.241 -0.920 0.00 0.00 +0.049 A BRANCH 13 21 ATOM 20 C LIG 1 8.310 2.131 -3.138 0.00 0.00 +0.277 C ATOM 21 O LIG 1 6.927 1.843 -3.299 0.00 0.00 -0.492 OA ENDBRANCH 13 21 ENDBRANCH 9 17 ENDBRANCH 3 10 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 N LIG 1 -3.121 0.142 1.802 0.00 0.00 -0.322 N ATOM 23 H LIG 1 -2.948 -0.792 2.163 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.165 0.089 0.394 0.00 0.00 +0.130 A ATOM 25 C LIG 1 -4.035 -0.831 -0.232 0.00 0.00 +0.042 A ATOM 26 C LIG 1 -4.035 -0.846 -1.641 0.00 0.00 +0.088 A ATOM 27 C LIG 1 -4.886 -1.770 -2.284 0.00 0.00 +0.064 A ATOM 28 C LIG 1 -5.720 -2.639 -1.551 0.00 0.00 +0.034 A ATOM 29 C LIG 1 -5.729 -2.603 -0.164 0.00 0.00 +0.053 A ATOM 30 N LIG 1 -3.247 0.006 -2.331 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 -2.489 0.862 -1.638 0.00 0.00 +0.223 A ATOM 32 C LIG 1 -4.892 -1.703 0.489 0.00 0.00 +0.032 A ATOM 33 N LIG 1 -2.412 0.946 -0.312 0.00 0.00 -0.220 NA BRANCH 27 34 ATOM 34 C LIG 1 -4.976 -1.902 -3.772 0.00 0.00 +0.244 C ATOM 35 O LIG 1 -5.750 -2.699 -4.293 0.00 0.00 -0.270 OA ATOM 36 N LIG 1 -4.178 -1.118 -4.548 0.00 0.00 -0.325 N ATOM 37 H LIG 1 -3.558 -0.428 -4.135 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -4.253 -1.187 -5.553 0.00 0.00 +0.145 HD ENDBRANCH 27 34 BRANCH 29 39 ATOM 39 C LIG 1 -6.583 -3.476 0.586 0.00 0.00 +0.099 C ATOM 40 N LIG 1 -7.266 -4.178 1.208 0.00 0.00 -0.191 NA ENDBRANCH 29 39 ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 8