REMARK Name = BDB027365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.264 0.446 -0.680 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.265 -0.362 0.336 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.570 -1.377 0.816 0.00 0.00 +0.134 A ATOM 4 N LIG 1 1.837 -1.615 0.401 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 2.350 -0.802 -0.551 0.00 0.00 +0.071 A ATOM 6 C LIG 1 1.586 0.221 -1.111 0.00 0.00 +0.035 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.578 -0.144 0.810 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.487 -1.267 0.472 0.00 0.00 +0.133 C ATOM 9 C LIG 1 -3.987 -0.815 0.640 0.00 0.00 +0.075 C ATOM 10 C LIG 1 -4.089 0.267 1.753 0.00 0.00 +0.031 C ATOM 11 C LIG 1 -3.024 0.070 2.831 0.00 0.00 +0.021 C ATOM 12 C LIG 1 -1.604 0.194 2.256 0.00 0.00 +0.105 C BRANCH 9 13 ATOM 13 C LIG 1 -4.806 -2.098 0.852 0.00 0.00 +0.064 A ATOM 14 N LIG 1 -4.795 -2.964 -0.203 0.00 0.00 -0.238 NA ATOM 15 C LIG 1 -5.505 -4.105 -0.086 0.00 0.00 +0.130 A ATOM 16 CL LIG 1 -5.434 -5.130 -1.459 0.00 0.00 -0.062 Cl ATOM 17 C LIG 1 -6.233 -4.461 1.031 0.00 0.00 +0.040 A ATOM 18 C LIG 1 -6.234 -3.581 2.104 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -5.515 -2.387 2.017 0.00 0.00 +0.025 A ENDBRANCH 9 13 BRANCH 9 20 ATOM 20 N LIG 1 -4.482 -0.141 -0.595 0.00 0.00 -0.319 NA ATOM 21 H LIG 1 -3.739 0.465 -0.937 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 -4.587 -0.874 -1.304 0.00 0.00 +0.119 HD ENDBRANCH 9 20 ENDBRANCH 2 7 BRANCH 5 23 ATOM 23 C LIG 1 3.743 -1.084 -0.962 0.00 0.00 +0.001 A ATOM 24 C LIG 1 4.263 -2.390 -0.893 0.00 0.00 +0.013 A ATOM 25 C LIG 1 5.576 -2.686 -1.286 0.00 0.00 +0.046 A ATOM 26 C LIG 1 6.404 -1.675 -1.765 0.00 0.00 +0.127 A ATOM 27 C LIG 1 5.919 -0.368 -1.815 0.00 0.00 +0.046 A ATOM 28 C LIG 1 4.608 -0.076 -1.420 0.00 0.00 +0.013 A BRANCH 26 29 ATOM 29 O LIG 1 7.696 -1.823 -2.184 0.00 0.00 -0.434 OA BRANCH 29 30 ATOM 30 C LIG 1 8.110 -3.145 -2.486 0.00 0.00 +0.541 C ATOM 31 F LIG 1 9.313 -3.058 -3.109 0.00 0.00 -0.166 F ATOM 32 F LIG 1 8.321 -3.822 -1.331 0.00 0.00 -0.166 F ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 5 23 BRANCH 1 33 ATOM 33 C LIG 1 -0.530 1.553 -1.327 0.00 0.00 +0.161 C BRANCH 33 38 ATOM 34 C LIG 1 1.348 5.870 -0.197 0.00 0.00 +0.147 A ATOM 35 C LIG 1 0.451 4.792 -0.112 0.00 0.00 +0.147 A ATOM 36 N LIG 1 -0.670 4.570 0.667 0.00 0.00 -0.231 NA ATOM 37 C LIG 1 -1.108 3.387 0.289 0.00 0.00 +0.202 A ATOM 38 N LIG 1 -0.312 2.827 -0.674 0.00 0.00 -0.310 N ATOM 39 C LIG 1 0.677 3.727 -0.970 0.00 0.00 +0.166 A ATOM 40 N LIG 1 1.653 3.613 -1.888 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 2.437 4.710 -1.887 0.00 0.00 +0.225 A ATOM 42 N LIG 1 2.340 5.814 -1.114 0.00 0.00 -0.219 NA BRANCH 34 43 ATOM 43 N LIG 1 1.248 7.008 0.594 0.00 0.00 -0.341 N ATOM 44 H LIG 1 0.321 7.137 0.984 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 1.689 7.808 0.157 0.00 0.00 +0.144 HD ENDBRANCH 34 43 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 9