REMARK Name = BDB030996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.531 -0.358 -0.758 0.00 0.00 +0.080 A ATOM 2 C LIG 1 3.310 0.981 -1.133 0.00 0.00 +0.172 A ATOM 3 C LIG 1 2.302 1.712 -0.485 0.00 0.00 +0.091 A ATOM 4 C LIG 1 1.474 1.137 0.479 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.567 2.150 0.924 0.00 0.00 +0.026 A ATOM 6 C LIG 1 0.847 3.293 0.201 0.00 0.00 +0.093 A ATOM 7 C LIG 1 1.673 -0.220 0.808 0.00 0.00 +0.013 A ATOM 8 N LIG 1 1.915 3.027 -0.616 0.00 0.00 -0.357 N ATOM 9 H LIG 1 2.341 3.685 -1.259 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 2.703 -0.950 0.193 0.00 0.00 +0.028 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.515 2.041 1.889 0.00 0.00 +0.090 A ATOM 12 C LIG 1 -0.649 2.868 2.981 0.00 0.00 +0.099 A ATOM 13 C LIG 1 -1.756 2.609 3.756 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -2.641 1.624 3.507 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -2.406 0.849 2.445 0.00 0.00 +0.216 A ATOM 16 N LIG 1 -1.374 1.032 1.619 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 0.291 3.958 3.336 0.00 0.00 +0.421 C ATOM 18 F LIG 1 0.100 4.423 4.607 0.00 0.00 -0.166 F ATOM 19 F LIG 1 0.159 5.054 2.538 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.603 3.601 3.285 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 -3.312 -0.177 2.240 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -4.137 0.072 2.774 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.536 -0.580 0.852 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -4.997 -1.079 0.684 0.00 0.00 +0.106 C ATOM 25 N LIG 1 -5.324 -1.648 -0.635 0.00 0.00 -0.304 NA ATOM 26 C LIG 1 -5.430 -0.621 -1.668 0.00 0.00 +0.104 C ATOM 27 C LIG 1 -4.370 -2.705 -0.998 0.00 0.00 +0.084 C ATOM 28 C LIG 1 -2.902 -2.283 -0.903 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -2.570 -1.713 0.473 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 31 ATOM 30 C LIG 1 5.008 -2.322 -1.229 0.00 0.00 +0.404 C ATOM 31 N LIG 1 4.598 -1.030 -1.386 0.00 0.00 -0.248 N ATOM 32 H LIG 1 5.178 -0.485 -2.010 0.00 0.00 +0.158 HD ATOM 33 O LIG 1 4.507 -3.191 -0.532 0.00 0.00 -0.226 OA BRANCH 30 35 ATOM 34 C LIG 1 6.650 -3.830 -1.941 0.00 0.00 +0.282 C ATOM 35 O LIG 1 6.106 -2.511 -2.009 0.00 0.00 -0.453 OA ENDBRANCH 30 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 O LIG 1 4.134 1.543 -2.087 0.00 0.00 -0.430 OA BRANCH 36 37 ATOM 37 C LIG 1 3.395 1.798 -3.275 0.00 0.00 +0.541 C ATOM 38 F LIG 1 2.898 3.060 -3.201 0.00 0.00 -0.166 F ATOM 39 F LIG 1 4.280 1.791 -4.303 0.00 0.00 -0.166 F ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 8