REMARK Name = BDB030402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.881 -1.125 0.683 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -1.115 -0.477 -0.530 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.294 -0.700 -1.567 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -2.182 0.408 -0.686 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -2.304 1.034 -1.868 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -3.071 0.684 0.365 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -2.839 0.016 1.592 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -1.752 -0.867 1.749 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.733 0.270 2.757 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -4.280 1.354 2.919 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -3.944 -0.765 3.626 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -3.763 -1.725 3.368 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -4.659 -0.608 4.327 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -4.190 1.536 0.225 0.00 0.00 -0.310 N ATOM 15 H LIG 1 -4.481 1.967 1.113 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.011 1.905 -0.860 0.00 0.00 +0.050 A ATOM 17 C LIG 1 -5.756 3.103 -0.808 0.00 0.00 +0.063 A ATOM 18 CL LIG 1 -5.703 4.116 0.597 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 -6.559 3.514 -1.876 0.00 0.00 +0.036 A ATOM 20 C LIG 1 -6.627 2.729 -3.022 0.00 0.00 +0.015 A ATOM 21 I LIG 1 -7.816 3.325 -4.618 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -5.903 1.542 -3.103 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -5.102 1.138 -2.028 0.00 0.00 +0.026 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 0.300 -2.050 0.846 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 3.811 -0.752 0.098 0.00 0.00 +0.083 A ATOM 26 C LIG 1 2.586 -1.418 -0.014 0.00 0.00 +0.149 A ATOM 27 F LIG 1 2.342 -2.147 -1.115 0.00 0.00 -0.203 F ATOM 28 C LIG 1 1.618 -1.331 0.991 0.00 0.00 -0.006 A ATOM 29 C LIG 1 1.910 -0.568 2.132 0.00 0.00 +0.007 A ATOM 30 C LIG 1 3.138 0.090 2.253 0.00 0.00 +0.002 A ATOM 31 C LIG 1 4.093 -0.006 1.239 0.00 0.00 +0.027 A BRANCH 25 32 ATOM 32 N LIG 1 4.809 -0.918 -0.918 0.00 0.00 -0.218 N ATOM 33 H LIG 1 4.403 -1.091 -1.844 0.00 0.00 +0.173 HD BRANCH 32 34 ATOM 34 S LIG 1 5.952 -2.139 -0.637 0.00 0.00 +0.043 S ATOM 35 O LIG 1 5.584 -2.904 0.534 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 6.164 -2.781 -1.917 0.00 0.00 -0.155 OA BRANCH 34 38 ATOM 37 C LIG 1 7.803 -0.213 -1.345 0.00 0.00 +0.030 C ATOM 38 C LIG 1 7.414 -1.184 -0.250 0.00 0.00 +0.185 C ENDBRANCH 34 38 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 8