REMARK Name = BDB020126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.204 -0.841 0.011 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.076 -1.861 -0.389 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.417 -1.844 0.013 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -2.878 -0.797 0.823 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.007 0.214 1.259 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.666 0.177 0.851 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.322 -2.895 -0.414 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -4.244 -3.706 0.318 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -4.901 -4.547 -0.511 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -4.385 -4.294 -1.725 0.00 0.00 -0.273 N ATOM 11 C LIG 1 -4.854 -5.043 -2.865 0.00 0.00 +0.172 C ATOM 12 C LIG 1 -3.442 -3.312 -1.722 0.00 0.00 +0.117 A BRANCH 8 13 ATOM 13 C LIG 1 -4.493 -3.676 1.802 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -5.191 -4.750 2.260 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -3.335 -3.640 2.517 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -5.202 -2.571 2.169 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.827 0.338 -0.613 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.321 1.192 -0.430 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.206 -0.881 -0.463 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.733 -1.955 -0.726 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.236 0.443 -0.926 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 7.221 -1.152 1.741 0.00 0.00 +0.047 C ATOM 23 C LIG 1 6.010 -0.280 1.616 0.00 0.00 -0.015 A ATOM 24 C LIG 1 5.686 0.626 2.627 0.00 0.00 +0.126 A ATOM 25 F LIG 1 6.452 0.703 3.726 0.00 0.00 -0.205 F ATOM 26 C LIG 1 4.579 1.460 2.522 0.00 0.00 +0.039 A ATOM 27 C LIG 1 3.777 1.404 1.383 0.00 0.00 +0.008 A ATOM 28 C LIG 1 4.080 0.513 0.338 0.00 0.00 -0.027 A ATOM 29 C LIG 1 5.207 -0.320 0.468 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 3.456 1.680 -1.763 0.00 0.00 +0.014 C ATOM 31 C LIG 1 3.118 1.668 -3.235 0.00 0.00 +0.006 C ATOM 32 C LIG 1 4.555 1.724 -2.797 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -2.502 1.354 2.125 0.00 0.00 +0.158 C BRANCH 33 34 ATOM 34 N LIG 1 -2.966 2.478 1.306 0.00 0.00 -0.328 N ATOM 35 C LIG 1 -2.072 3.484 0.924 0.00 0.00 +0.126 A ATOM 36 N LIG 1 -0.813 3.470 1.260 0.00 0.00 -0.283 NA ATOM 37 H LIG 1 -0.341 4.303 0.896 0.00 0.00 +0.188 HD ATOM 38 C LIG 1 -2.577 4.633 0.094 0.00 0.00 +0.046 A ATOM 39 C LIG 1 -3.873 4.633 -0.257 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -4.766 3.569 0.146 0.00 0.00 +0.018 A ATOM 41 C LIG 1 -4.294 2.560 0.892 0.00 0.00 +0.088 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8