REMARK Name = BDB026246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.952 -0.586 0.355 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.118 0.348 0.389 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.450 -0.087 0.449 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.770 -1.455 0.513 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.702 -2.360 0.528 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.935 -3.680 0.591 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.627 -1.940 0.459 0.00 0.00 +0.064 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 3.175 -1.900 0.582 0.00 0.00 -0.013 A ATOM 9 C LIG 1 3.594 -2.820 1.563 0.00 0.00 +0.038 A ATOM 10 C LIG 1 4.939 -3.220 1.621 0.00 0.00 +0.090 A ATOM 11 N LIG 1 5.556 -4.090 2.488 0.00 0.00 -0.236 NA ATOM 12 C LIG 1 6.815 -4.114 2.113 0.00 0.00 +0.200 A ATOM 13 N LIG 1 7.037 -3.295 1.043 0.00 0.00 -0.333 N ATOM 14 C LIG 1 8.304 -3.091 0.389 0.00 0.00 +0.150 C ATOM 15 C LIG 1 5.846 -2.702 0.703 0.00 0.00 +0.068 A ATOM 16 C LIG 1 5.479 -1.790 -0.289 0.00 0.00 +0.028 A ATOM 17 C LIG 1 4.131 -1.404 -0.326 0.00 0.00 +0.011 A ENDBRANCH 4 8 BRANCH 1 25 ATOM 18 C LIG 1 -2.921 -1.510 -2.656 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -3.646 -0.396 -1.892 0.00 0.00 +0.071 C ATOM 20 N LIG 1 -4.814 -0.910 -1.130 0.00 0.00 -0.297 NA ATOM 21 C LIG 1 -5.806 0.156 -0.943 0.00 0.00 +0.105 C ATOM 22 C LIG 1 -4.442 -1.496 0.183 0.00 0.00 +0.071 C ATOM 23 C LIG 1 -4.155 -2.995 0.041 0.00 0.00 +0.026 C ATOM 24 C LIG 1 -3.358 -0.742 1.006 0.00 0.00 +0.123 C ATOM 25 N LIG 1 -2.270 -0.144 0.217 0.00 0.00 -0.325 N ATOM 26 C LIG 1 -2.648 0.462 -1.075 0.00 0.00 +0.123 C ENDBRANCH 1 25 BRANCH 2 27 ATOM 27 N LIG 1 -0.244 1.714 0.445 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -1.246 1.844 0.542 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.577 2.813 0.441 0.00 0.00 +0.250 C ATOM 30 O LIG 1 1.791 2.854 0.305 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -0.183 4.077 0.636 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -0.761 4.838 -0.463 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -1.426 5.979 -0.194 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -1.570 6.459 1.204 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -2.181 7.487 1.460 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -0.986 5.674 2.167 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -1.070 6.010 3.121 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -0.301 4.514 1.900 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -0.595 4.319 -1.857 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -1.161 5.140 -2.781 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -1.199 3.112 -2.009 0.00 0.00 -0.166 F ATOM 42 F LIG 1 0.701 4.173 -2.213 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 5