REMARK Name = BDB018044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.681 -0.874 0.426 0.00 0.00 -0.275 NA ATOM 2 C LIG 1 -0.335 -2.303 0.201 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -1.385 -3.056 -0.579 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.831 -4.144 0.175 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -2.790 -5.023 -0.280 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -3.314 -4.784 -1.550 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.884 -3.692 -2.323 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -4.519 -5.843 -2.177 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -1.187 -4.178 1.403 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -1.342 -4.860 2.132 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -1.911 -2.813 -1.837 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -0.285 -3.128 1.536 0.00 0.00 +0.243 C ATOM 13 O LIG 1 0.388 -2.897 2.529 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 1.043 -2.202 -0.489 0.00 0.00 +0.069 C ATOM 15 C LIG 1 1.719 -1.090 0.317 0.00 0.00 +0.104 C ATOM 16 C LIG 1 2.617 -0.203 -0.506 0.00 0.00 +0.225 C ATOM 17 O LIG 1 3.640 -0.622 -1.027 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 2.075 1.083 -0.552 0.00 0.00 -0.270 N ATOM 19 C LIG 1 0.776 1.137 0.078 0.00 0.00 +0.133 C ATOM 20 C LIG 1 0.578 -0.195 0.799 0.00 0.00 +0.088 C ENDROOT BRANCH 14 21 ATOM 21 C LIG 1 1.809 -3.505 -0.647 0.00 0.00 -0.004 A ATOM 22 C LIG 1 1.686 -4.227 -1.847 0.00 0.00 +0.145 A ATOM 23 F LIG 1 0.909 -3.735 -2.826 0.00 0.00 -0.204 F ATOM 24 C LIG 1 2.348 -5.440 -2.040 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 2.176 -6.304 -3.519 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 3.152 -5.961 -1.031 0.00 0.00 +0.023 A ATOM 27 C LIG 1 3.290 -5.263 0.168 0.00 0.00 +0.002 A ATOM 28 C LIG 1 2.624 -4.048 0.360 0.00 0.00 +0.007 A ENDBRANCH 14 21 BRANCH 18 29 ATOM 29 C LIG 1 2.645 2.218 -1.198 0.00 0.00 +0.036 A ATOM 30 C LIG 1 3.941 2.193 -1.735 0.00 0.00 +0.024 A ATOM 31 C LIG 1 4.500 3.323 -2.346 0.00 0.00 +0.017 A ATOM 32 C LIG 1 3.761 4.500 -2.443 0.00 0.00 +0.059 A ATOM 33 C LIG 1 2.476 4.557 -1.905 0.00 0.00 +0.017 A ATOM 34 C LIG 1 1.926 3.423 -1.293 0.00 0.00 +0.024 A BRANCH 32 35 ATOM 35 C LIG 1 4.387 5.688 -3.063 0.00 0.00 +0.337 C ATOM 36 O LIG 1 5.542 6.015 -2.860 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 3.547 6.353 -3.885 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 2.732 5.863 -4.104 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 18 29 BRANCH 1 39 ATOM 39 C LIG 1 -1.778 -0.635 1.371 0.00 0.00 +0.121 C BRANCH 39 42 ATOM 40 C LIG 1 -2.550 2.984 2.348 0.00 0.00 +0.121 A ATOM 41 C LIG 1 -2.082 1.667 2.390 0.00 0.00 +0.050 A ATOM 42 C LIG 1 -2.281 0.791 1.310 0.00 0.00 -0.030 A ATOM 43 C LIG 1 -2.948 1.262 0.173 0.00 0.00 +0.005 A ATOM 44 C LIG 1 -3.406 2.577 0.120 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -3.207 3.437 1.205 0.00 0.00 +0.045 A BRANCH 40 46 ATOM 46 O LIG 1 -2.296 3.708 3.478 0.00 0.00 -0.492 OA BRANCH 46 48 ATOM 47 C LIG 1 -4.381 4.784 4.123 0.00 0.00 +0.048 C ATOM 48 C LIG 1 -2.946 4.967 3.655 0.00 0.00 +0.225 C ENDBRANCH 46 48 ENDBRANCH 40 46 ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 8