REMARK Name = BDB052803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.521 -0.782 -0.428 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -0.311 -1.696 -0.742 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -0.511 -3.175 -0.342 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -1.677 -3.429 0.609 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -1.839 -2.337 1.560 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -0.957 -2.180 2.049 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -2.283 -1.129 0.865 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 1.014 -1.175 -0.196 0.00 0.00 -0.025 A ATOM 9 C LIG 1 1.155 -0.518 1.017 0.00 0.00 +0.116 A ATOM 10 N LIG 1 2.329 -0.067 1.517 0.00 0.00 -0.240 NA ATOM 11 C LIG 1 3.462 -0.260 0.809 0.00 0.00 +0.121 A ATOM 12 C LIG 1 3.407 -0.904 -0.423 0.00 0.00 +0.044 A ATOM 13 C LIG 1 2.189 -1.367 -0.922 0.00 0.00 +0.009 A BRANCH 11 14 ATOM 14 N LIG 1 4.634 0.212 1.336 0.00 0.00 -0.312 N ATOM 15 C LIG 1 5.972 -0.033 0.791 0.00 0.00 +0.151 C ATOM 16 C LIG 1 6.901 0.693 1.772 0.00 0.00 +0.192 C ATOM 17 C LIG 1 6.163 0.485 3.096 0.00 0.00 +0.065 C ATOM 18 C LIG 1 4.694 0.659 2.724 0.00 0.00 +0.110 C BRANCH 16 19 ATOM 19 O LIG 1 8.189 0.085 1.838 0.00 0.00 -0.484 OA BRANCH 19 20 ATOM 20 C LIG 1 9.130 0.814 1.172 0.00 0.00 +0.157 A ATOM 21 C LIG 1 9.735 1.923 1.770 0.00 0.00 +0.084 A ATOM 22 CL LIG 1 9.330 2.435 3.372 0.00 0.00 -0.080 Cl ATOM 23 C LIG 1 10.708 2.648 1.078 0.00 0.00 +0.027 A ATOM 24 C LIG 1 11.102 2.270 -0.213 0.00 0.00 -0.047 A ATOM 25 C LIG 1 12.174 3.028 -0.943 0.00 0.00 +0.044 C ATOM 26 C LIG 1 10.530 1.132 -0.788 0.00 0.00 +0.027 A ATOM 27 C LIG 1 9.557 0.400 -0.095 0.00 0.00 +0.084 A ATOM 28 CL LIG 1 8.916 -1.018 -0.852 0.00 0.00 -0.080 Cl ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 30 ATOM 29 N LIG 1 -3.149 0.355 -1.976 0.00 0.00 -0.294 N ATOM 30 C LIG 1 -2.510 -0.829 -1.601 0.00 0.00 +0.221 C ATOM 31 O LIG 1 -2.764 -1.905 -2.148 0.00 0.00 -0.275 OA BRANCH 29 32 ATOM 32 C LIG 1 -2.872 1.649 -1.387 0.00 0.00 +0.077 C ATOM 33 C LIG 1 -1.567 2.365 -1.644 0.00 0.00 +0.024 C ATOM 34 C LIG 1 -2.836 2.926 -2.199 0.00 0.00 +0.024 C ENDBRANCH 29 32 BRANCH 29 35 ATOM 35 C LIG 1 -4.211 0.282 -2.995 0.00 0.00 +0.144 C BRANCH 35 41 ATOM 36 C LIG 1 -7.260 0.414 -0.702 0.00 0.00 +0.042 A ATOM 37 N LIG 1 -8.206 1.008 -1.467 0.00 0.00 -0.258 NA ATOM 38 C LIG 1 -7.846 1.372 -2.722 0.00 0.00 +0.131 A ATOM 39 C LIG 1 -6.578 1.186 -3.260 0.00 0.00 +0.064 A ATOM 40 CL LIG 1 -6.299 1.685 -4.888 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -5.598 0.585 -2.467 0.00 0.00 -0.009 A ATOM 42 C LIG 1 -5.972 0.175 -1.173 0.00 0.00 +0.030 A BRANCH 36 43 ATOM 43 C LIG 1 -7.665 -0.031 0.680 0.00 0.00 +0.057 C BRANCH 43 44 ATOM 44 C LIG 1 -8.086 -1.498 0.684 0.00 0.00 +0.034 C BRANCH 44 45 ATOM 45 C LIG 1 -8.537 -1.952 2.067 0.00 0.00 +0.160 C BRANCH 45 47 ATOM 46 C LIG 1 -10.877 -1.539 1.983 0.00 0.00 +0.193 C ATOM 47 O LIG 1 -9.631 -1.186 2.568 0.00 0.00 -0.383 OA ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 36 43 ENDBRANCH 35 41 ENDBRANCH 29 35 ENDBRANCH 1 30 TORSDOF 12