REMARK Name = BDB015594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.458 -1.260 0.104 0.00 0.00 +0.145 A ATOM 2 N LIG 1 1.721 -0.165 -0.610 0.00 0.00 -0.178 NA ATOM 3 C LIG 1 0.680 0.646 -0.816 0.00 0.00 +0.326 A ATOM 4 N LIG 1 -0.572 0.430 -0.377 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -0.785 -0.690 0.341 0.00 0.00 +0.081 A ATOM 6 C LIG 1 0.226 -1.584 0.620 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.168 -0.867 0.845 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.752 -2.081 0.829 0.00 0.00 +0.098 A ATOM 9 N LIG 1 -4.050 -2.286 1.276 0.00 0.00 -0.318 N ATOM 10 C LIG 1 -4.601 -3.631 1.222 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -4.847 -1.249 1.758 0.00 0.00 +0.251 A ATOM 12 O LIG 1 -5.999 -1.371 2.163 0.00 0.00 -0.268 OA ATOM 13 C LIG 1 -4.217 0.096 1.761 0.00 0.00 +0.071 A ATOM 14 C LIG 1 -2.962 0.256 1.325 0.00 0.00 +0.017 A ENDBRANCH 5 7 BRANCH 1 15 ATOM 15 N LIG 1 2.593 -2.070 0.351 0.00 0.00 -0.204 N ATOM 16 H LIG 1 2.429 -3.070 0.245 0.00 0.00 +0.175 HD BRANCH 15 17 ATOM 17 S LIG 1 3.351 -1.805 1.826 0.00 0.00 +0.044 S ATOM 18 O LIG 1 3.572 -3.137 2.353 0.00 0.00 -0.155 OA ATOM 19 O LIG 1 2.620 -0.827 2.602 0.00 0.00 -0.155 OA BRANCH 17 20 ATOM 20 C LIG 1 4.951 -1.142 1.369 0.00 0.00 +0.188 C BRANCH 20 22 ATOM 21 C LIG 1 5.074 -0.014 -0.894 0.00 0.00 +0.005 C ATOM 22 C LIG 1 4.904 0.176 0.607 0.00 0.00 +0.021 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 1 15 BRANCH 3 23 ATOM 23 O LIG 1 0.960 1.775 -1.577 0.00 0.00 -0.419 OA BRANCH 23 24 ATOM 24 C LIG 1 -0.083 2.651 -1.737 0.00 0.00 +0.185 A ATOM 25 C LIG 1 -0.890 2.611 -2.875 0.00 0.00 +0.086 A ATOM 26 CL LIG 1 -0.633 1.443 -4.119 0.00 0.00 -0.080 Cl ATOM 27 C LIG 1 -1.933 3.531 -3.024 0.00 0.00 +0.024 A ATOM 28 C LIG 1 -2.163 4.497 -2.040 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -1.346 4.548 -0.911 0.00 0.00 +0.042 A ATOM 30 C LIG 1 -0.309 3.629 -0.770 0.00 0.00 +0.167 A ATOM 31 F LIG 1 0.473 3.696 0.317 0.00 0.00 -0.202 F ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 7