REMARK Name = BDB037811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.492 -2.405 0.793 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.137 -1.157 0.823 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.718 -0.097 1.613 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.754 0.864 1.537 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.694 0.477 0.660 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.545 -0.190 2.406 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.511 -1.169 1.699 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.253 -0.700 0.156 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.759 -2.499 1.464 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.268 -3.579 1.768 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.911 2.109 2.297 0.00 0.00 +0.272 C ATOM 12 N LIG 1 -1.956 3.311 1.590 0.00 0.00 -0.257 N ATOM 13 C LIG 1 -1.638 3.608 0.277 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -1.834 4.911 0.026 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -2.344 5.630 1.235 0.00 0.00 +0.049 C ATOM 16 C LIG 1 -2.309 4.540 2.302 0.00 0.00 +0.119 C ATOM 17 O LIG 1 -2.032 2.077 3.523 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -1.081 2.719 -0.688 0.00 0.00 +0.115 C ATOM 19 N LIG 1 -0.570 2.020 -1.465 0.00 0.00 -0.190 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 1.091 1.208 2.657 0.00 0.00 -0.037 A ATOM 21 C LIG 1 1.572 2.047 1.637 0.00 0.00 +0.007 A ATOM 22 C LIG 1 2.046 3.330 1.922 0.00 0.00 +0.038 A ATOM 23 C LIG 1 2.045 3.787 3.232 0.00 0.00 +0.123 A ATOM 24 F LIG 1 2.486 5.023 3.501 0.00 0.00 -0.205 F ATOM 25 C LIG 1 1.586 2.982 4.263 0.00 0.00 +0.038 A ATOM 26 C LIG 1 1.115 1.698 3.978 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 -2.920 -1.141 -1.065 0.00 0.00 +0.114 C ATOM 28 C LIG 1 -4.089 -2.091 -0.806 0.00 0.00 +0.055 C ATOM 29 C LIG 1 -4.835 -2.404 -2.102 0.00 0.00 +0.162 C ATOM 30 O LIG 1 -4.043 -2.229 -3.276 0.00 0.00 -0.380 OA ATOM 31 C LIG 1 -2.684 -2.609 -3.101 0.00 0.00 +0.162 C ATOM 32 C LIG 1 -1.988 -1.603 -2.196 0.00 0.00 +0.055 C ENDBRANCH 8 27 BRANCH 7 33 ATOM 33 N LIG 1 1.983 -0.741 0.370 0.00 0.00 -0.299 N ATOM 34 H LIG 1 1.268 -0.607 -0.335 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 3.269 -0.996 -0.050 0.00 0.00 +0.245 C ATOM 36 O LIG 1 4.143 -1.439 0.684 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 3.565 -0.733 -1.488 0.00 0.00 +0.037 A ATOM 38 C LIG 1 4.645 -1.408 -2.075 0.00 0.00 +0.025 A ATOM 39 C LIG 1 4.971 -1.208 -3.427 0.00 0.00 +0.056 A ATOM 40 C LIG 1 4.208 -0.302 -4.180 0.00 0.00 +0.012 A ATOM 41 C LIG 1 3.140 0.382 -3.598 0.00 0.00 +0.001 A ATOM 42 C LIG 1 2.819 0.171 -2.255 0.00 0.00 +0.013 A BRANCH 39 43 ATOM 43 C LIG 1 6.146 -1.927 -4.042 0.00 0.00 +0.417 C ATOM 44 F LIG 1 6.046 -2.050 -5.396 0.00 0.00 -0.166 F ATOM 45 F LIG 1 7.325 -1.287 -3.811 0.00 0.00 -0.166 F ATOM 46 F LIG 1 6.304 -3.193 -3.568 0.00 0.00 -0.166 F ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 7 33 BRANCH 1 48 ATOM 47 C LIG 1 -1.989 -4.184 1.641 0.00 0.00 +0.025 C ATOM 48 C LIG 1 -1.138 -3.678 0.486 0.00 0.00 +0.112 C ENDBRANCH 1 48 TORSDOF 8