REMARK Name = BDB037826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.758 -1.576 0.933 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.706 -0.223 0.563 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.784 0.496 0.082 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.265 1.750 -0.342 0.00 0.00 +0.153 A ATOM 5 N LIG 1 0.075 1.748 -0.220 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -3.170 -0.051 0.086 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -3.254 -1.187 1.133 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.366 0.661 0.545 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -2.042 -2.152 1.042 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -2.213 -3.374 1.123 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.030 2.894 -0.891 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -1.459 4.161 -0.906 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -0.158 4.585 -0.372 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -0.022 6.033 -0.868 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -1.464 6.520 -0.948 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -2.207 5.288 -1.439 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -3.183 2.739 -1.296 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -0.120 4.538 1.108 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -0.112 4.517 2.270 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 -3.512 -0.472 -1.342 0.00 0.00 -0.037 A ATOM 21 C LIG 1 -2.735 -1.360 -2.107 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -3.134 -1.739 -3.392 0.00 0.00 +0.038 A ATOM 23 C LIG 1 -4.313 -1.236 -3.923 0.00 0.00 +0.123 A ATOM 24 F LIG 1 -4.691 -1.603 -5.155 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -5.102 -0.360 -3.195 0.00 0.00 +0.038 A ATOM 26 C LIG 1 -4.706 0.017 -1.911 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 1.579 0.666 1.287 0.00 0.00 +0.071 A ATOM 28 C LIG 1 2.667 1.413 0.814 0.00 0.00 +0.073 A ATOM 29 C LIG 1 3.872 1.442 1.520 0.00 0.00 +0.123 A ATOM 30 C LIG 1 3.973 0.765 2.734 0.00 0.00 +0.046 A ATOM 31 C LIG 1 2.879 0.052 3.230 0.00 0.00 +0.006 A ATOM 32 C LIG 1 1.681 0.005 2.515 0.00 0.00 +0.028 A BRANCH 29 33 ATOM 33 O LIG 1 4.861 2.184 0.935 0.00 0.00 -0.491 OA BRANCH 33 34 ATOM 34 C LIG 1 6.219 1.819 1.205 0.00 0.00 +0.244 C BRANCH 34 35 ATOM 35 C LIG 1 6.613 0.551 0.428 0.00 0.00 +0.125 C BRANCH 35 36 ATOM 36 N LIG 1 8.040 0.229 0.575 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 8.878 1.109 -0.294 0.00 0.00 +0.097 C ATOM 38 C LIG 1 9.535 -0.134 -0.806 0.00 0.00 +0.043 C ATOM 39 C LIG 1 9.967 -0.241 -2.224 0.00 0.00 +0.171 C ATOM 40 O LIG 1 11.322 -0.575 -1.800 0.00 0.00 -0.378 OA ATOM 41 C LIG 1 10.931 -0.469 -0.397 0.00 0.00 +0.171 C ATOM 42 C LIG 1 8.389 -0.942 -0.286 0.00 0.00 +0.097 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 8 27 BRANCH 7 43 ATOM 43 N LIG 1 -4.493 -1.966 1.069 0.00 0.00 -0.299 N ATOM 44 H LIG 1 -4.414 -2.898 0.680 0.00 0.00 +0.150 HD ATOM 45 C LIG 1 -5.714 -1.405 1.346 0.00 0.00 +0.245 C ATOM 46 O LIG 1 -5.845 -0.240 1.704 0.00 0.00 -0.270 OA BRANCH 45 47 ATOM 47 C LIG 1 -6.907 -2.273 1.155 0.00 0.00 +0.037 A ATOM 48 C LIG 1 -6.852 -3.664 1.313 0.00 0.00 +0.025 A ATOM 49 C LIG 1 -8.007 -4.448 1.136 0.00 0.00 +0.056 A ATOM 50 C LIG 1 -9.211 -3.817 0.783 0.00 0.00 +0.012 A ATOM 51 C LIG 1 -9.271 -2.430 0.641 0.00 0.00 +0.001 A ATOM 52 C LIG 1 -8.124 -1.660 0.834 0.00 0.00 +0.013 A BRANCH 49 53 ATOM 53 C LIG 1 -7.942 -5.947 1.303 0.00 0.00 +0.417 C ATOM 54 F LIG 1 -7.470 -6.571 0.188 0.00 0.00 -0.166 F ATOM 55 F LIG 1 -7.121 -6.328 2.321 0.00 0.00 -0.166 F ATOM 56 F LIG 1 -9.151 -6.515 1.568 0.00 0.00 -0.166 F ENDBRANCH 49 53 ENDBRANCH 45 47 ENDBRANCH 7 43 BRANCH 1 58 ATOM 57 C LIG 1 0.519 -3.094 -0.566 0.00 0.00 +0.025 C ATOM 58 C LIG 1 0.374 -2.504 0.831 0.00 0.00 +0.112 C ENDBRANCH 1 58 TORSDOF 12