REMARK Name = BDB041244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.677 2.038 -0.605 0.00 0.00 -0.230 N ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.466 0.667 1.303 0.00 0.00 +0.182 A ATOM 3 C LIG 1 -1.599 1.210 0.028 0.00 0.00 +0.199 A ATOM 4 N LIG 1 -2.688 0.922 -0.738 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -3.639 0.134 -0.214 0.00 0.00 +0.181 A ATOM 6 N LIG 1 -3.611 -0.404 1.006 0.00 0.00 -0.231 NA ATOM 7 C LIG 1 -2.522 -0.113 1.741 0.00 0.00 +0.162 A BRANCH 5 8 ATOM 8 C LIG 1 -4.762 -0.178 -1.077 0.00 0.00 +0.109 A ATOM 9 N LIG 1 -6.045 -0.423 -0.644 0.00 0.00 -0.257 N ATOM 10 N LIG 1 -6.925 -0.651 -1.640 0.00 0.00 -0.178 NA ATOM 11 C LIG 1 -6.182 -0.578 -2.741 0.00 0.00 +0.138 A ATOM 12 C LIG 1 -4.830 -0.283 -2.466 0.00 0.00 -0.002 A ATOM 13 C LIG 1 -3.739 -0.130 -3.459 0.00 0.00 +0.048 C BRANCH 9 14 ATOM 14 C LIG 1 -6.522 -0.357 0.764 0.00 0.00 +0.108 C ATOM 15 C LIG 1 -6.460 -1.557 1.682 0.00 0.00 +0.029 C ATOM 16 C LIG 1 -7.790 -1.042 1.227 0.00 0.00 +0.029 C ENDBRANCH 9 14 ENDBRANCH 5 8 BRANCH 2 18 ATOM 17 C LIG 1 0.200 -0.229 2.669 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -0.397 0.941 2.104 0.00 0.00 -0.490 OA ENDBRANCH 2 18 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 O LIG 1 -1.001 2.585 -1.860 0.00 0.00 -0.285 OA ATOM 20 H LIG 1 -1.868 2.165 -2.050 0.00 0.00 +0.244 HD ENDBRANCH 1 19 BRANCH 1 21 ATOM 21 C LIG 1 0.450 2.710 0.037 0.00 0.00 +0.185 C BRANCH 21 22 ATOM 22 C LIG 1 1.707 1.861 0.057 0.00 0.00 -0.026 A ATOM 23 C LIG 1 2.610 1.982 1.125 0.00 0.00 +0.006 A ATOM 24 C LIG 1 3.779 1.217 1.160 0.00 0.00 +0.012 A ATOM 25 C LIG 1 4.087 0.336 0.117 0.00 0.00 +0.017 A ATOM 26 C LIG 1 3.196 0.220 -0.955 0.00 0.00 +0.012 A ATOM 27 C LIG 1 2.025 0.984 -0.991 0.00 0.00 +0.006 A BRANCH 25 28 ATOM 28 C LIG 1 5.312 -0.461 0.189 0.00 0.00 +0.141 A ATOM 29 N LIG 1 6.279 -0.538 -0.789 0.00 0.00 -0.333 N ATOM 30 C LIG 1 6.311 0.185 -2.039 0.00 0.00 +0.150 C ATOM 31 C LIG 1 7.265 -1.381 -0.353 0.00 0.00 +0.119 A ATOM 32 C LIG 1 6.885 -1.784 0.914 0.00 0.00 +0.162 A ATOM 33 N LIG 1 5.674 -1.185 1.234 0.00 0.00 -0.224 NA BRANCH 32 34 ATOM 34 C LIG 1 7.600 -2.708 1.857 0.00 0.00 +0.436 C ATOM 35 F LIG 1 8.912 -2.856 1.520 0.00 0.00 -0.164 F ATOM 36 F LIG 1 7.061 -3.956 1.857 0.00 0.00 -0.164 F ATOM 37 F LIG 1 7.582 -2.267 3.143 0.00 0.00 -0.164 F ENDBRANCH 32 34 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 9