REMARK Name = BDB020882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.713 -0.376 -0.636 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.142 -1.571 -0.191 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -0.749 -2.282 -1.109 0.00 0.00 +0.122 C ATOM 4 C LIG 1 -2.212 -2.025 -0.734 0.00 0.00 +0.112 C ATOM 5 C LIG 1 -2.404 -2.509 0.729 0.00 0.00 +0.088 C ATOM 6 C LIG 1 -1.412 -1.818 1.690 0.00 0.00 +0.042 C ATOM 7 C LIG 1 0.023 -2.005 1.201 0.00 0.00 +0.109 C ATOM 8 O LIG 1 0.584 -0.058 -1.825 0.00 0.00 -0.274 OA ENDROOT BRANCH 4 9 ATOM 9 C LIG 1 -2.681 -0.571 -0.919 0.00 0.00 +0.220 C ATOM 10 N LIG 1 -2.230 0.094 -2.036 0.00 0.00 -0.310 N ATOM 11 H LIG 1 -1.277 -0.107 -2.336 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -3.509 -0.062 -0.161 0.00 0.00 -0.275 OA BRANCH 10 13 ATOM 13 C LIG 1 -2.591 1.485 -2.217 0.00 0.00 +0.146 C BRANCH 13 14 ATOM 14 C LIG 1 -2.167 1.916 -3.583 0.00 0.00 +0.007 A ATOM 15 S LIG 1 -0.821 2.957 -3.782 0.00 0.00 -0.100 S ATOM 16 C LIG 1 -0.992 2.959 -5.483 0.00 0.00 +0.045 A ATOM 17 C LIG 1 -2.053 2.186 -5.897 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -2.733 1.584 -4.799 0.00 0.00 +0.013 A ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 4 9 BRANCH 5 19 ATOM 19 N LIG 1 -3.778 -2.388 1.201 0.00 0.00 -0.308 N ATOM 20 H LIG 1 -4.271 -1.532 0.938 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -4.271 -3.162 2.227 0.00 0.00 +0.247 C ATOM 22 O LIG 1 -3.627 -4.077 2.731 0.00 0.00 -0.270 OA BRANCH 21 23 ATOM 23 C LIG 1 -5.633 -2.852 2.742 0.00 0.00 +0.075 A ATOM 24 C LIG 1 -6.475 -1.897 2.160 0.00 0.00 +0.138 A ATOM 25 F LIG 1 -6.089 -1.197 1.084 0.00 0.00 -0.205 F ATOM 26 C LIG 1 -7.744 -1.642 2.675 0.00 0.00 +0.080 A ATOM 27 C LIG 1 -8.179 -2.352 3.786 0.00 0.00 +0.161 A ATOM 28 F LIG 1 -9.399 -2.111 4.285 0.00 0.00 -0.202 F ATOM 29 C LIG 1 -7.358 -3.306 4.376 0.00 0.00 +0.159 A ATOM 30 F LIG 1 -7.783 -3.989 5.448 0.00 0.00 -0.202 F ATOM 31 C LIG 1 -6.090 -3.562 3.863 0.00 0.00 +0.057 A ENDBRANCH 21 23 ENDBRANCH 5 19 BRANCH 1 32 ATOM 32 C LIG 1 1.479 0.523 0.384 0.00 0.00 +0.143 C BRANCH 32 33 ATOM 33 N LIG 1 1.373 1.954 -0.026 0.00 0.00 -0.292 NA ATOM 34 C LIG 1 2.309 2.376 -1.061 0.00 0.00 +0.106 C BRANCH 33 35 ATOM 35 C LIG 1 1.184 2.905 1.087 0.00 0.00 +0.057 C ATOM 36 C LIG 1 0.585 4.255 0.617 0.00 0.00 +0.019 C ATOM 37 C LIG 1 1.588 5.403 0.668 0.00 0.00 +0.002 C ATOM 38 C LIG 1 2.141 5.613 2.077 0.00 0.00 +0.000 C ATOM 39 C LIG 1 2.261 4.321 2.886 0.00 0.00 +0.002 C ATOM 40 C LIG 1 2.422 3.099 1.988 0.00 0.00 +0.019 C ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 41 ATOM 41 C LIG 1 2.890 0.014 0.775 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 3.490 -1.179 0.019 0.00 0.00 +0.003 C BRANCH 42 43 ATOM 43 C LIG 1 3.971 -0.844 -1.391 0.00 0.00 +0.015 C BRANCH 43 44 ATOM 44 C LIG 1 4.381 -2.061 -2.240 0.00 0.00 +0.084 C BRANCH 44 46 ATOM 45 C LIG 1 5.228 -3.912 -0.868 0.00 0.00 +0.104 C ATOM 46 N LIG 1 5.534 -2.875 -1.842 0.00 0.00 -0.308 NA ATOM 47 C LIG 1 6.708 -2.099 -1.471 0.00 0.00 +0.104 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 32 41 ENDBRANCH 1 32 TORSDOF 13