REMARK Name = BDB041111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.691 -1.800 -0.146 0.00 0.00 +0.178 A ATOM 2 C LIG 1 -1.049 -0.491 0.186 0.00 0.00 +0.165 A ATOM 3 N LIG 1 -2.336 -0.117 0.329 0.00 0.00 -0.209 NA ATOM 4 C LIG 1 -3.284 -1.050 0.123 0.00 0.00 +0.162 A ATOM 5 N LIG 1 -3.039 -2.339 -0.177 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 -1.741 -2.681 -0.303 0.00 0.00 +0.162 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.693 -0.652 0.299 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -5.280 0.484 -0.322 0.00 0.00 -0.034 A ATOM 9 C LIG 1 -6.624 0.804 -0.026 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -7.393 0.012 0.826 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -6.837 -1.118 1.407 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -5.505 -1.443 1.146 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -4.508 1.366 -1.302 0.00 0.00 +0.014 C ATOM 14 C LIG 1 -4.144 2.707 -0.657 0.00 0.00 +0.012 C ATOM 15 C LIG 1 -5.264 1.588 -2.620 0.00 0.00 +0.012 C ENDBRANCH 8 13 ENDBRANCH 4 7 BRANCH 2 16 ATOM 16 N LIG 1 -0.025 0.449 0.450 0.00 0.00 -0.326 N ATOM 17 H LIG 1 0.787 0.226 -0.128 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 -0.451 1.840 0.346 0.00 0.00 +0.106 C BRANCH 18 19 ATOM 19 C LIG 1 0.739 2.822 0.325 0.00 0.00 +0.009 C ATOM 20 C LIG 1 1.560 2.813 1.619 0.00 0.00 +0.024 C ATOM 21 C LIG 1 2.488 1.604 1.752 0.00 0.00 +0.108 C ATOM 22 N LIG 1 3.084 1.194 0.461 0.00 0.00 -0.301 N ATOM 23 C LIG 1 3.075 2.244 -0.570 0.00 0.00 +0.108 C ATOM 24 C LIG 1 1.635 2.629 -0.913 0.00 0.00 +0.024 C BRANCH 22 25 ATOM 25 C LIG 1 4.253 0.486 0.526 0.00 0.00 +0.198 A ATOM 26 N LIG 1 4.399 -0.694 1.222 0.00 0.00 -0.321 N ATOM 27 C LIG 1 3.383 -1.440 1.928 0.00 0.00 +0.151 C ATOM 28 C LIG 1 5.699 -1.112 1.082 0.00 0.00 +0.120 A ATOM 29 C LIG 1 6.311 -0.181 0.263 0.00 0.00 +0.163 A ATOM 30 N LIG 1 5.384 0.790 -0.081 0.00 0.00 -0.210 NA BRANCH 29 31 ATOM 31 C LIG 1 7.731 -0.144 -0.222 0.00 0.00 +0.436 C ATOM 32 F LIG 1 7.826 0.062 -1.563 0.00 0.00 -0.164 F ATOM 33 F LIG 1 8.456 0.834 0.385 0.00 0.00 -0.164 F ATOM 34 F LIG 1 8.382 -1.315 0.030 0.00 0.00 -0.164 F ENDBRANCH 29 31 ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 2 16 BRANCH 1 35 ATOM 35 O LIG 1 0.637 -2.088 -0.275 0.00 0.00 -0.484 OA BRANCH 35 37 ATOM 36 C LIG 1 1.311 -4.403 -0.164 0.00 0.00 +0.051 C ATOM 37 C LIG 1 1.013 -3.216 -1.076 0.00 0.00 +0.168 C ATOM 38 C LIG 1 2.267 -2.814 -1.847 0.00 0.00 +0.051 C ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 9