REMARK Name = BDB023534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.672 0.842 -0.804 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -2.873 -0.484 -1.386 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -2.001 -1.425 -0.880 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.946 -2.612 -1.131 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -1.111 -0.729 0.055 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -0.053 -1.233 0.792 0.00 0.00 +0.020 A ATOM 7 C LIG 1 0.670 -0.356 1.632 0.00 0.00 -0.008 A ATOM 8 C LIG 1 0.276 1.005 1.672 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -0.797 1.476 0.909 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -1.131 2.770 0.971 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -1.490 0.607 0.100 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -3.900 1.307 -0.001 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -4.575 2.499 -0.324 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -5.705 2.908 0.393 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.177 2.130 1.445 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -7.576 2.623 2.314 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -5.526 0.952 1.794 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.396 0.544 1.079 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -1.239 1.529 -2.655 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -2.381 1.779 -1.848 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 1.857 -0.887 2.443 0.00 0.00 +0.116 C ATOM 22 C LIG 1 2.270 -0.036 3.651 0.00 0.00 +0.052 C BRANCH 21 23 ATOM 23 C LIG 1 2.974 -1.009 1.445 0.00 0.00 +0.025 A ATOM 24 C LIG 1 3.663 -0.015 0.768 0.00 0.00 +0.115 A ATOM 25 N LIG 1 4.586 -0.644 -0.017 0.00 0.00 -0.270 N ATOM 26 N LIG 1 4.559 -1.982 0.099 0.00 0.00 -0.179 NA ATOM 27 C LIG 1 3.587 -2.202 0.987 0.00 0.00 +0.141 A BRANCH 25 28 ATOM 28 C LIG 1 5.537 -0.016 -0.918 0.00 0.00 +0.158 C BRANCH 28 29 ATOM 29 C LIG 1 6.950 -0.011 -0.325 0.00 0.00 +0.107 C BRANCH 29 30 ATOM 30 N LIG 1 7.921 0.771 -1.124 0.00 0.00 -0.307 NA ATOM 31 C LIG 1 9.169 0.929 -0.370 0.00 0.00 +0.104 C ATOM 32 C LIG 1 8.206 0.126 -2.409 0.00 0.00 +0.104 C ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 23 BRANCH 21 33 ATOM 33 O LIG 1 1.497 -2.168 2.976 0.00 0.00 -0.379 OA ATOM 34 H LIG 1 0.630 -2.064 3.402 0.00 0.00 +0.211 HD ENDBRANCH 21 33 ENDBRANCH 7 21 BRANCH 2 35 ATOM 35 C LIG 1 -3.889 -0.774 -2.386 0.00 0.00 +0.166 C BRANCH 35 36 ATOM 36 C LIG 1 -5.242 -1.117 -1.803 0.00 0.00 +0.059 A ATOM 37 N LIG 1 -6.242 -0.216 -1.983 0.00 0.00 -0.257 NA ATOM 38 C LIG 1 -7.440 -0.492 -1.410 0.00 0.00 +0.131 A ATOM 39 C LIG 1 -7.697 -1.636 -0.675 0.00 0.00 +0.059 A ATOM 40 CL LIG 1 -9.238 -1.909 0.027 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -6.673 -2.561 -0.517 0.00 0.00 +0.023 A ATOM 42 C LIG 1 -5.428 -2.301 -1.088 0.00 0.00 +0.026 A ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 10