REMARK Name = BDB041740 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.247 -1.678 0.395 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -3.458 -2.592 -0.328 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -2.189 -2.318 -0.800 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -1.928 -3.326 -1.743 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -2.923 -4.212 -1.820 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -1.458 -1.068 -0.450 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.055 -0.488 0.850 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.770 -3.865 -0.811 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.611 -0.484 0.810 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.245 0.489 1.236 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.014 -1.432 -0.334 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.944 -0.779 -1.163 0.00 0.00 +0.009 A ATOM 13 C LIG 1 2.311 -1.089 -1.108 0.00 0.00 -0.030 A ATOM 14 C LIG 1 2.752 -2.056 -0.196 0.00 0.00 +0.005 A ATOM 15 C LIG 1 1.846 -2.702 0.644 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.488 -2.390 0.579 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 3.301 -0.398 -2.010 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 N LIG 1 4.171 0.466 -1.246 0.00 0.00 -0.307 N ATOM 19 H LIG 1 3.753 0.985 -0.488 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 5.431 0.778 -1.689 0.00 0.00 +0.240 C ATOM 21 O LIG 1 5.912 0.321 -2.720 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 6.196 1.723 -0.816 0.00 0.00 +0.018 C ATOM 23 C LIG 1 7.223 2.350 -1.427 0.00 0.00 +0.100 C ATOM 24 C LIG 1 5.832 1.841 0.634 0.00 0.00 +0.049 C BRANCH 23 25 ATOM 25 C LIG 1 8.112 3.331 -0.774 0.00 0.00 +0.332 C ATOM 26 O LIG 1 7.875 3.926 0.264 0.00 0.00 -0.246 OA BRANCH 25 27 ATOM 27 O LIG 1 9.231 3.451 -1.533 0.00 0.00 -0.465 OA ATOM 28 C LIG 1 10.201 4.348 -0.994 0.00 0.00 +0.280 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 29 ATOM 29 C LIG 1 -4.694 -4.831 -0.331 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -5.144 -5.840 -1.196 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -6.036 -6.810 -0.734 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -6.464 -6.790 0.593 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.991 -5.809 1.464 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -5.102 -4.833 1.008 0.00 0.00 +0.028 A ENDBRANCH 8 29 BRANCH 7 35 ATOM 35 N LIG 1 -1.573 0.838 1.276 0.00 0.00 -0.299 N ATOM 36 H LIG 1 -1.785 1.070 2.237 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -1.375 1.895 0.415 0.00 0.00 +0.245 C ATOM 38 O LIG 1 -1.265 1.805 -0.799 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -1.257 3.224 1.057 0.00 0.00 +0.037 A ATOM 40 C LIG 1 -0.216 4.067 0.657 0.00 0.00 +0.025 A ATOM 41 C LIG 1 -0.068 5.338 1.240 0.00 0.00 +0.056 A ATOM 42 C LIG 1 -1.004 5.755 2.200 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -2.055 4.917 2.582 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -2.184 3.650 2.012 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 1.058 6.242 0.807 0.00 0.00 +0.417 C ATOM 46 F LIG 1 0.790 6.887 -0.359 0.00 0.00 -0.166 F ATOM 47 F LIG 1 1.348 7.213 1.718 0.00 0.00 -0.166 F ATOM 48 F LIG 1 2.222 5.565 0.603 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 7 35 BRANCH 1 50 ATOM 49 C LIG 1 -6.389 -1.620 1.704 0.00 0.00 +0.025 C ATOM 50 C LIG 1 -5.716 -1.659 0.337 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 11