REMARK Name = BDB040317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.018 0.465 1.553 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.094 0.177 2.400 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.133 -0.138 3.575 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.317 0.310 1.598 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.631 0.126 1.989 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.636 0.306 1.028 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -4.279 0.666 -0.294 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.935 0.851 -0.675 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.962 0.664 0.302 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.475 0.783 0.207 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.735 0.782 1.230 0.00 0.00 -0.036 A ATOM 12 C LIG 1 2.348 0.758 0.944 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.360 0.469 1.907 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.788 0.189 3.205 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.144 0.189 3.528 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.099 0.476 2.554 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.861 1.106 0.072 0.00 0.00 +0.045 C ATOM 18 C LIG 1 6.025 2.056 0.558 0.00 0.00 +0.090 C ATOM 19 C LIG 1 5.227 3.248 -0.007 0.00 0.00 +0.251 C ATOM 20 F LIG 1 4.434 3.885 0.886 0.00 0.00 -0.206 F ATOM 21 F LIG 1 5.954 4.205 -0.624 0.00 0.00 -0.206 F ATOM 22 C LIG 1 4.499 2.257 -0.936 0.00 0.00 +0.090 C BRANCH 17 23 ATOM 23 C LIG 1 5.241 -0.242 -0.581 0.00 0.00 +0.244 C ATOM 24 F LIG 1 4.073 -0.794 -1.041 0.00 0.00 -0.236 F BRANCH 23 27 ATOM 25 C LIG 1 5.464 -2.351 -2.839 0.00 0.00 +0.151 C ATOM 26 N LIG 1 6.300 -1.191 -2.679 0.00 0.00 -0.318 N ATOM 27 C LIG 1 6.233 -0.232 -1.696 0.00 0.00 +0.168 A ATOM 28 N LIG 1 7.197 0.640 -1.913 0.00 0.00 -0.132 NA ATOM 29 N LIG 1 7.882 0.265 -3.041 0.00 0.00 -0.138 NA ATOM 30 C LIG 1 7.332 -0.836 -3.491 0.00 0.00 +0.224 A ENDBRANCH 23 27 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 -2.555 1.228 -2.082 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -3.618 1.378 -2.918 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -1.864 2.399 -2.132 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -1.748 0.297 -2.661 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 -6.088 0.101 1.400 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 -6.450 -1.301 1.599 0.00 0.00 -0.312 NA ATOM 37 H LIG 1 -5.805 -1.715 2.269 0.00 0.00 +0.122 HD BRANCH 36 38 ATOM 38 C LIG 1 -6.458 -2.114 0.387 0.00 0.00 +0.084 C BRANCH 38 39 ATOM 39 C LIG 1 -7.597 -1.738 -0.511 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -8.381 -2.804 -1.235 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -9.021 -2.036 -0.113 0.00 0.00 +0.005 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 9