REMARK Name = BDB010027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.075 -1.806 0.234 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.010 -1.091 -0.294 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.156 -1.602 0.239 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.274 -2.643 1.044 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.542 -3.449 1.736 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.834 -3.152 1.550 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.342 -2.155 0.787 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.517 -1.332 0.115 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.632 -2.752 1.039 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -6.340 -3.681 -1.545 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.577 -2.533 -0.954 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -4.223 -2.680 -0.620 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.487 -1.607 -0.097 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.130 -0.382 0.113 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.473 -0.221 -0.232 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.189 -1.288 -0.773 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 2.820 -4.023 2.284 0.00 0.00 +0.375 C ATOM 18 O LIG 1 2.567 -4.971 3.009 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 4.110 -3.663 2.083 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 4.616 -4.314 2.611 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 2.014 -0.291 -0.650 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.413 0.523 -0.632 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.436 0.081 -0.639 0.00 0.00 +0.072 C ATOM 24 C LIG 1 4.313 -1.008 -1.258 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 3.954 0.502 0.745 0.00 0.00 +0.009 C ATOM 26 C LIG 1 3.242 1.707 1.425 0.00 0.00 +0.005 C ATOM 27 C LIG 1 4.336 2.619 0.844 0.00 0.00 +0.001 C ATOM 28 C LIG 1 5.241 1.377 0.758 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -1.101 -0.090 -1.353 0.00 0.00 +0.160 C BRANCH 29 30 ATOM 30 C LIG 1 -1.004 1.350 -0.882 0.00 0.00 -0.009 A ATOM 31 C LIG 1 -0.962 2.389 -1.831 0.00 0.00 +0.046 A ATOM 32 CL LIG 1 -1.025 2.067 -3.529 0.00 0.00 -0.083 Cl ATOM 33 C LIG 1 -0.862 3.728 -1.437 0.00 0.00 +0.032 A ATOM 34 C LIG 1 -0.812 4.072 -0.080 0.00 0.00 +0.056 A ATOM 35 C LIG 1 -0.854 3.047 0.872 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.953 1.709 0.478 0.00 0.00 +0.007 A BRANCH 34 37 ATOM 37 C LIG 1 -0.676 5.515 0.341 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -1.221 5.767 1.563 0.00 0.00 -0.166 F ATOM 39 F LIG 1 0.625 5.905 0.420 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.278 6.379 -0.522 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9