REMARK Name = BDB041932 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.125 -0.285 -0.591 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.640 -0.249 -0.282 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.362 0.597 -1.366 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.373 0.162 -1.927 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.837 1.881 -1.630 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.518 2.112 -1.208 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.775 3.290 -1.189 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.442 3.002 -1.155 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.385 1.710 -0.825 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.656 1.113 -0.797 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.538 -2.470 1.077 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.290 -1.861 0.121 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.242 -0.891 0.484 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.333 -0.523 1.835 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.512 -1.121 2.795 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.415 -2.091 2.421 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.538 -3.515 0.656 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.568 -2.284 0.014 0.00 0.00 +0.241 C ATOM 19 N LIG 1 2.895 -3.088 0.901 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.250 -3.169 1.842 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 3.132 -1.931 -1.076 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.718 -2.651 1.130 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.882 -1.786 0.525 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 5.123 -0.318 0.258 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.429 0.184 0.726 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 6.545 1.651 0.440 0.00 0.00 +0.095 C ATOM 27 C LIG 1 7.930 1.355 -0.075 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.133 1.621 0.799 0.00 0.00 +0.123 C ATOM 29 C LIG 1 9.432 2.816 -0.148 0.00 0.00 +0.032 C ATOM 30 C LIG 1 8.496 2.170 -1.200 0.00 0.00 +0.014 C ATOM 31 C LIG 1 7.493 -0.066 -0.299 0.00 0.00 +0.095 C BRANCH 28 32 ATOM 32 O LIG 1 8.913 1.958 2.179 0.00 0.00 -0.391 OA ATOM 33 H LIG 1 8.403 1.206 2.532 0.00 0.00 +0.210 HD ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 34 ATOM 34 C LIG 1 -2.201 4.641 -1.064 0.00 0.00 +0.067 A ATOM 35 C LIG 1 -3.458 4.956 -0.529 0.00 0.00 +0.028 A ATOM 36 C LIG 1 -3.849 6.291 -0.400 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -2.985 7.316 -0.789 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -1.719 7.009 -1.286 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -1.322 5.676 -1.414 0.00 0.00 +0.028 A ENDBRANCH 7 34 BRANCH 2 40 ATOM 40 N LIG 1 -4.248 -1.585 -0.270 0.00 0.00 -0.299 N ATOM 41 H LIG 1 -4.793 -1.824 -1.092 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 -4.536 -2.230 0.910 0.00 0.00 +0.245 C ATOM 43 O LIG 1 -4.266 -1.763 2.011 0.00 0.00 -0.270 OA BRANCH 42 44 ATOM 44 C LIG 1 -5.232 -3.545 0.811 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -5.887 -4.038 1.950 0.00 0.00 +0.025 A ATOM 46 C LIG 1 -6.531 -5.286 1.929 0.00 0.00 +0.056 A ATOM 47 C LIG 1 -6.515 -6.035 0.743 0.00 0.00 +0.012 A ATOM 48 C LIG 1 -5.857 -5.554 -0.390 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -5.211 -4.316 -0.356 0.00 0.00 +0.013 A BRANCH 46 50 ATOM 50 C LIG 1 -7.229 -5.823 3.154 0.00 0.00 +0.417 C ATOM 51 F LIG 1 -6.863 -7.104 3.443 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -6.988 -5.103 4.285 0.00 0.00 -0.166 F ATOM 53 F LIG 1 -8.584 -5.844 3.011 0.00 0.00 -0.166 F ENDBRANCH 46 50 ENDBRANCH 42 44 ENDBRANCH 2 40 BRANCH 5 54 ATOM 54 C LIG 1 -4.490 2.658 -2.689 0.00 0.00 +0.112 C ATOM 55 C LIG 1 -4.056 2.210 -4.079 0.00 0.00 +0.025 C ENDBRANCH 5 54 TORSDOF 12