REMARK Name = BDB023469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.107 -2.503 0.439 0.00 0.00 -0.013 A ATOM 2 C LIG 1 3.213 -1.309 -0.295 0.00 0.00 +0.020 A ATOM 3 C LIG 1 2.048 -0.697 -0.732 0.00 0.00 +0.048 A ATOM 4 C LIG 1 1.903 0.538 -1.507 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.550 0.767 -1.658 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.266 -0.303 -1.083 0.00 0.00 +0.195 C ATOM 7 O LIG 1 2.841 1.174 -1.947 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.780 -1.204 -0.480 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.658 -2.372 0.236 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.546 -2.881 0.520 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.808 -3.016 0.700 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.068 -1.054 -2.165 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.482 -1.414 -3.397 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.209 -2.110 -4.367 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.529 -2.472 -4.116 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.422 -3.330 -5.309 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.128 -2.142 -2.905 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.403 -1.440 -1.938 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 5.643 -2.945 0.259 0.00 0.00 +0.046 C ATOM 20 C LIG 1 4.330 -3.225 1.004 0.00 0.00 +0.085 C ATOM 21 C LIG 1 4.494 -2.883 2.489 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 4.108 -4.637 0.913 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 3.945 -4.842 -0.026 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -1.179 0.268 -0.142 0.00 0.00 -0.347 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.646 0.693 1.110 0.00 0.00 +0.167 C BRANCH 25 26 ATOM 26 C LIG 1 -1.742 1.444 1.848 0.00 0.00 +0.020 C ATOM 27 C LIG 1 -1.541 1.631 3.373 0.00 0.00 +0.037 C ATOM 28 C LIG 1 -3.069 1.445 3.530 0.00 0.00 +0.115 C ATOM 29 C LIG 1 -3.041 0.670 2.193 0.00 0.00 +0.037 C BRANCH 28 30 ATOM 30 O LIG 1 -3.839 2.663 3.537 0.00 0.00 -0.392 OA ATOM 31 H LIG 1 -4.768 2.380 3.466 0.00 0.00 +0.210 HD ENDBRANCH 28 30 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 32 ATOM 32 C LIG 1 0.018 1.871 -2.442 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 C LIG 1 -0.734 2.913 -1.642 0.00 0.00 +0.059 A ATOM 34 N LIG 1 -0.009 3.710 -0.813 0.00 0.00 -0.257 NA ATOM 35 C LIG 1 -0.669 4.684 -0.140 0.00 0.00 +0.130 A ATOM 36 C LIG 1 -2.032 4.914 -0.253 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -2.767 4.079 -1.093 0.00 0.00 +0.022 A ATOM 38 C LIG 1 -2.113 3.065 -1.796 0.00 0.00 +0.026 A BRANCH 36 39 ATOM 39 C LIG 1 -2.651 5.976 0.474 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -3.143 6.856 1.050 0.00 0.00 -0.191 NA ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10