REMARK Name = BDB030802 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.202 -1.323 0.017 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.181 -1.477 -0.144 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -1.904 -0.790 -1.143 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.368 -0.955 -1.266 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -3.994 -1.828 -0.360 0.00 0.00 -0.332 N ATOM 6 H LIG 1 -4.427 -2.574 -0.918 0.00 0.00 +0.147 HD ATOM 7 C LIG 1 -5.058 -1.322 0.549 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -6.348 -0.887 -0.182 0.00 0.00 +0.300 C ATOM 9 F LIG 1 -6.959 -2.007 -0.676 0.00 0.00 -0.200 F ATOM 10 F LIG 1 -7.232 -0.366 0.717 0.00 0.00 -0.200 F ATOM 11 C LIG 1 -6.154 0.108 -1.320 0.00 0.00 +0.306 C ATOM 12 O LIG 1 -5.395 -0.429 -2.411 0.00 0.00 -0.479 OA ATOM 13 C LIG 1 -4.027 -0.280 -2.226 0.00 0.00 +0.207 A ATOM 14 C LIG 1 -3.313 0.633 -3.178 0.00 0.00 +0.295 A ATOM 15 N LIG 1 -1.937 0.757 -3.036 0.00 0.00 -0.308 N ATOM 16 C LIG 1 -1.228 1.639 -3.952 0.00 0.00 +0.152 C ATOM 17 O LIG 1 -3.968 1.247 -4.021 0.00 0.00 -0.264 OA ATOM 18 C LIG 1 -1.216 0.058 -2.025 0.00 0.00 +0.054 A ATOM 19 C LIG 1 0.172 0.190 -1.888 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.867 -0.499 -0.889 0.00 0.00 +0.025 A ENDROOT BRANCH 7 21 ATOM 21 C LIG 1 -4.486 -0.242 1.445 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -4.961 -0.089 2.870 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -3.579 -0.611 2.596 0.00 0.00 +0.006 C ENDBRANCH 7 21 BRANCH 1 24 ATOM 24 N LIG 1 0.867 -2.054 1.022 0.00 0.00 -0.298 N ATOM 25 H LIG 1 0.233 -2.551 1.639 0.00 0.00 +0.154 HD BRANCH 24 28 ATOM 26 C LIG 1 3.848 -0.286 2.085 0.00 0.00 +0.220 A ATOM 27 N LIG 1 2.674 -0.555 1.497 0.00 0.00 -0.198 NA ATOM 28 C LIG 1 2.078 -1.750 1.694 0.00 0.00 +0.147 A ATOM 29 C LIG 1 2.658 -2.704 2.516 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 1.949 -4.236 2.836 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 3.856 -2.354 3.089 0.00 0.00 +0.137 A ATOM 32 N LIG 1 4.465 -1.168 2.888 0.00 0.00 -0.221 NA BRANCH 26 38 ATOM 33 C LIG 1 6.478 1.996 -1.731 0.00 0.00 +0.132 C ATOM 34 N LIG 1 5.757 1.788 -0.493 0.00 0.00 -0.302 N ATOM 35 C LIG 1 4.361 1.833 -0.465 0.00 0.00 +0.233 C ATOM 36 O LIG 1 3.667 1.918 -1.478 0.00 0.00 -0.274 OA ATOM 37 C LIG 1 3.759 1.864 0.949 0.00 0.00 +0.203 C ATOM 38 N LIG 1 4.446 0.953 1.883 0.00 0.00 -0.289 N ATOM 39 C LIG 1 5.914 0.884 1.801 0.00 0.00 +0.127 C ATOM 40 C LIG 1 6.478 1.881 0.774 0.00 0.00 +0.126 C ENDBRANCH 26 38 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 4