REMARK Name = BDB001427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.191 -0.667 -0.130 0.00 0.00 -0.275 N ATOM 2 C LIG 1 -0.830 -0.038 -1.410 0.00 0.00 +0.194 C ATOM 3 C LIG 1 0.625 0.394 -1.171 0.00 0.00 +0.245 C ATOM 4 O LIG 1 0.946 1.523 -0.792 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 1.587 -0.622 -1.330 0.00 0.00 -0.268 N ATOM 6 C LIG 1 1.267 -2.017 -1.456 0.00 0.00 +0.049 A ATOM 7 C LIG 1 0.158 -2.637 -0.832 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -0.082 -4.014 -1.009 0.00 0.00 +0.029 A ATOM 9 C LIG 1 0.754 -4.779 -1.814 0.00 0.00 +0.014 A ATOM 10 C LIG 1 1.843 -4.188 -2.441 0.00 0.00 +0.016 A ATOM 11 I LIG 1 0.383 -6.805 -2.071 0.00 0.00 -0.044 I ATOM 12 C LIG 1 2.095 -2.823 -2.260 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -0.752 -1.959 0.136 0.00 0.00 +0.250 C ATOM 14 O LIG 1 -1.074 -2.596 1.135 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 -1.843 0.966 -1.951 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -3.051 0.456 -2.475 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -4.048 1.302 -2.966 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.851 2.678 -2.945 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.078 3.728 -3.536 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.667 3.208 -2.443 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -1.669 2.357 -1.951 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 1 23 ATOM 22 C LIG 1 -1.252 -0.045 2.344 0.00 0.00 +0.033 C ATOM 23 C LIG 1 -1.810 0.176 0.930 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 -3.337 0.138 0.935 0.00 0.00 -0.004 A ATOM 25 C LIG 1 -4.111 1.300 1.166 0.00 0.00 +0.031 A ATOM 26 C LIG 1 -5.506 1.238 1.006 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -6.146 0.028 0.748 0.00 0.00 +0.078 A ATOM 28 CL LIG 1 -7.860 -0.012 0.578 0.00 0.00 -0.081 Cl ATOM 29 C LIG 1 -5.395 -1.130 0.623 0.00 0.00 +0.142 A ATOM 30 F LIG 1 -5.984 -2.312 0.384 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -4.008 -1.082 0.715 0.00 0.00 +0.047 A BRANCH 25 32 ATOM 32 N LIG 1 -3.531 2.567 1.344 0.00 0.00 -0.358 N ATOM 33 H LIG 1 -4.161 3.261 1.736 0.00 0.00 +0.142 HD ATOM 34 H LIG 1 -2.636 2.572 1.820 0.00 0.00 +0.142 HD ENDBRANCH 25 32 ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 2.991 -0.234 -1.099 0.00 0.00 +0.129 C BRANCH 35 36 ATOM 36 C LIG 1 3.335 -0.212 0.408 0.00 0.00 +0.104 C BRANCH 36 37 ATOM 37 N LIG 1 4.735 0.161 0.674 0.00 0.00 -0.296 NA ATOM 38 C LIG 1 4.995 1.606 0.471 0.00 0.00 +0.112 C ATOM 39 C LIG 1 5.074 2.416 1.775 0.00 0.00 +0.175 C ATOM 40 O LIG 1 6.094 1.948 2.667 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 6.341 0.539 2.550 0.00 0.00 +0.175 C ATOM 42 C LIG 1 5.115 -0.239 2.050 0.00 0.00 +0.112 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 7