REMARK Name = BDB020065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.183 -1.105 1.183 0.00 0.00 -0.026 A ATOM 2 C LIG 1 2.365 0.276 0.987 0.00 0.00 +0.014 A ATOM 3 C LIG 1 1.276 1.155 0.873 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -0.021 0.632 0.980 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -0.222 -0.742 1.154 0.00 0.00 +0.038 A ATOM 6 C LIG 1 0.875 -1.601 1.276 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.494 2.592 0.657 0.00 0.00 +0.012 A ATOM 8 C LIG 1 1.191 3.254 -0.549 0.00 0.00 +0.151 A ATOM 9 N LIG 1 1.388 4.602 -0.709 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 1.909 5.300 0.320 0.00 0.00 +0.111 A ATOM 11 C LIG 1 2.247 4.731 1.531 0.00 0.00 +0.020 A ATOM 12 C LIG 1 2.035 3.367 1.697 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 0.615 2.483 -1.733 0.00 0.00 +0.435 C ATOM 14 F LIG 1 0.522 3.216 -2.881 0.00 0.00 -0.164 F ATOM 15 F LIG 1 1.343 1.379 -2.072 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -0.655 2.027 -1.498 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 5 17 ATOM 17 C LIG 1 -1.589 -1.318 1.229 0.00 0.00 +0.245 C ATOM 18 N LIG 1 -2.535 -0.721 0.428 0.00 0.00 -0.304 N ATOM 19 H LIG 1 -2.261 0.005 -0.219 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 -1.802 -2.287 1.948 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 -3.917 -1.150 0.426 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 C LIG 1 -4.493 -1.095 -0.981 0.00 0.00 -0.025 A ATOM 23 C LIG 1 -4.602 0.111 -1.696 0.00 0.00 +0.027 A ATOM 24 C LIG 1 -5.129 0.134 -2.994 0.00 0.00 +0.060 A ATOM 25 CL LIG 1 -5.228 1.663 -3.792 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 -5.550 -1.055 -3.596 0.00 0.00 +0.059 A ATOM 27 CL LIG 1 -6.210 -1.105 -5.192 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 -5.442 -2.260 -2.899 0.00 0.00 +0.022 A ATOM 29 C LIG 1 -4.917 -2.280 -1.604 0.00 0.00 +0.007 A ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -4.708 -0.269 1.363 0.00 0.00 +0.014 C ATOM 31 C LIG 1 -4.791 -0.607 2.834 0.00 0.00 +0.006 C ATOM 32 C LIG 1 -6.007 -0.754 1.963 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 18 21 ENDBRANCH 5 17 BRANCH 1 33 ATOM 33 C LIG 1 3.363 -2.045 1.334 0.00 0.00 +0.159 C BRANCH 33 39 ATOM 34 C LIG 1 7.300 -0.463 -1.230 0.00 0.00 +0.152 C ATOM 35 N LIG 1 6.111 -1.190 -0.861 0.00 0.00 -0.320 N ATOM 36 C LIG 1 5.540 -1.125 0.413 0.00 0.00 +0.204 A ATOM 37 N LIG 1 6.027 -0.503 1.426 0.00 0.00 -0.268 NA ATOM 38 H LIG 1 5.413 -0.615 2.231 0.00 0.00 +0.190 HD ATOM 39 N LIG 1 4.351 -1.855 0.292 0.00 0.00 -0.313 N ATOM 40 C LIG 1 4.210 -2.294 -1.022 0.00 0.00 +0.107 A ATOM 41 C LIG 1 5.275 -1.882 -1.722 0.00 0.00 +0.106 A ENDBRANCH 33 39 ENDBRANCH 1 33 TORSDOF 8