REMARK Name = BDB034244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.616 0.440 0.369 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.508 -0.942 0.324 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.394 -1.758 0.160 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.089 -1.262 0.513 0.00 0.00 +0.042 A ATOM 5 C LIG 1 2.403 -0.072 0.739 0.00 0.00 -0.015 A ATOM 6 C LIG 1 1.037 -0.090 0.956 0.00 0.00 +0.051 A ATOM 7 C LIG 1 0.362 -1.321 0.932 0.00 0.00 +0.121 A ATOM 8 C LIG 1 1.077 -2.513 0.712 0.00 0.00 +0.046 A ATOM 9 C LIG 1 2.460 -2.490 0.498 0.00 0.00 +0.017 A ATOM 10 C LIG 1 3.352 1.078 0.720 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 8.475 4.167 1.481 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 7.784 3.211 1.143 0.00 0.00 +0.219 C ATOM 13 N LIG 1 7.376 2.273 2.058 0.00 0.00 -0.255 N ATOM 14 H LIG 1 7.618 2.488 3.016 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 6.302 1.424 1.913 0.00 0.00 +0.240 C ATOM 16 O LIG 1 5.726 0.981 2.903 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 5.907 1.110 0.459 0.00 0.00 +0.163 C ATOM 18 C LIG 1 5.954 2.399 -0.356 0.00 0.00 +0.041 C ATOM 19 C LIG 1 7.354 2.989 -0.289 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 7 20 ATOM 20 O LIG 1 -0.983 -1.218 1.162 0.00 0.00 -0.487 OA BRANCH 20 21 ATOM 21 C LIG 1 -1.827 -2.357 0.931 0.00 0.00 +0.190 C ATOM 22 C LIG 1 -3.238 -1.887 0.410 0.00 0.00 +0.097 C ATOM 23 C LIG 1 -4.170 -3.128 0.371 0.00 0.00 +0.022 C ATOM 24 C LIG 1 -4.266 -3.843 1.715 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -2.897 -4.277 2.208 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -1.952 -3.090 2.277 0.00 0.00 +0.046 C BRANCH 22 27 ATOM 27 N LIG 1 -3.148 -1.312 -0.962 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -2.583 0.061 -0.971 0.00 0.00 +0.094 C ATOM 29 C LIG 1 -4.000 0.658 -1.071 0.00 0.00 +0.047 C ATOM 30 C LIG 1 -4.436 -0.766 -1.458 0.00 0.00 +0.094 C BRANCH 29 31 ATOM 31 C LIG 1 -4.274 1.862 -2.073 0.00 0.00 -0.039 A ATOM 32 C LIG 1 -3.885 1.828 -3.427 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -4.137 2.897 -4.286 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -3.748 2.818 -5.565 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -4.782 4.039 -3.837 0.00 0.00 +0.038 A ATOM 36 C LIG 1 -5.181 4.111 -2.508 0.00 0.00 +0.003 A ATOM 37 C LIG 1 -4.928 3.037 -1.645 0.00 0.00 +0.004 A ENDBRANCH 29 31 ENDBRANCH 22 27 ENDBRANCH 20 21 ENDBRANCH 7 20 TORSDOF 5