REMARK Name = BDB053824 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.164 -4.795 1.828 0.00 0.00 +0.150 C ATOM 2 N LIG 1 -0.025 -4.011 1.607 0.00 0.00 -0.333 N ATOM 3 C LIG 1 -0.073 -2.709 1.169 0.00 0.00 +0.072 A ATOM 4 C LIG 1 -1.433 -2.406 1.143 0.00 0.00 +0.126 A ATOM 5 C LIG 1 -1.841 -1.115 0.755 0.00 0.00 +0.172 A ATOM 6 C LIG 1 -0.896 -0.136 0.386 0.00 0.00 +0.082 A ATOM 7 C LIG 1 0.473 -0.501 0.416 0.00 0.00 +0.065 A ATOM 8 F LIG 1 -3.150 -0.819 0.791 0.00 0.00 -0.201 F ATOM 9 N LIG 1 -2.177 -3.497 1.536 0.00 0.00 -0.233 NA ATOM 10 C LIG 1 0.911 -1.783 0.816 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -1.305 -4.440 1.809 0.00 0.00 +0.200 A ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 1.508 0.502 0.041 0.00 0.00 +0.269 C ATOM 13 N LIG 1 2.554 0.018 -0.724 0.00 0.00 -0.190 N ATOM 14 H LIG 1 2.370 -0.777 -1.328 0.00 0.00 +0.183 HD ATOM 15 O LIG 1 1.386 1.673 0.393 0.00 0.00 -0.268 OA BRANCH 13 16 ATOM 16 O LIG 1 3.300 1.051 -1.350 0.00 0.00 -0.277 OA BRANCH 16 17 ATOM 17 C LIG 1 4.561 1.206 -0.681 0.00 0.00 +0.218 C BRANCH 17 18 ATOM 18 C LIG 1 4.643 2.603 -0.074 0.00 0.00 +0.186 C BRANCH 18 19 ATOM 19 O LIG 1 3.849 2.693 1.106 0.00 0.00 -0.393 OA ATOM 20 H LIG 1 2.921 2.511 0.833 0.00 0.00 +0.209 HD ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 6 21 ATOM 21 N LIG 1 -1.261 1.154 -0.069 0.00 0.00 -0.310 N ATOM 22 H LIG 1 -0.568 1.875 0.171 0.00 0.00 +0.152 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.414 1.684 -0.683 0.00 0.00 +0.050 A ATOM 24 C LIG 1 -2.710 3.060 -0.568 0.00 0.00 +0.063 A ATOM 25 CL LIG 1 -1.652 4.120 0.303 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 -3.854 3.614 -1.148 0.00 0.00 +0.037 A ATOM 27 C LIG 1 -4.725 2.794 -1.856 0.00 0.00 +0.019 A ATOM 28 BR LIG 1 -6.276 3.530 -2.647 0.00 0.00 -0.050 Br ATOM 29 C LIG 1 -4.459 1.435 -1.990 0.00 0.00 +0.017 A ATOM 30 C LIG 1 -3.310 0.887 -1.407 0.00 0.00 +0.026 A ENDBRANCH 21 23 ENDBRANCH 6 21 TORSDOF 7