REMARK Name = BDB022554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.222 -0.726 -0.009 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -3.312 0.676 -0.168 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -2.153 1.456 -0.232 0.00 0.00 +0.033 A ATOM 4 C LIG 1 -0.877 0.870 -0.136 0.00 0.00 -0.013 A ATOM 5 C LIG 1 -0.804 -0.523 0.039 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.958 -1.312 0.102 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.761 -4.746 0.736 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.493 -4.290 0.179 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.727 -3.352 -0.940 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.563 -2.367 -1.158 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -4.423 -1.481 0.025 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.660 -2.161 1.327 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.615 -3.700 1.213 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 0.349 1.682 -0.243 0.00 0.00 +0.018 A ATOM 15 C LIG 1 0.525 2.872 0.479 0.00 0.00 +0.131 A ATOM 16 F LIG 1 -0.418 3.292 1.336 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.676 3.651 0.345 0.00 0.00 +0.039 A ATOM 18 C LIG 1 2.694 3.248 -0.518 0.00 0.00 +0.008 A ATOM 19 C LIG 1 2.570 2.056 -1.246 0.00 0.00 -0.033 A ATOM 20 C LIG 1 1.394 1.292 -1.103 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 3.660 1.591 -2.191 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 4.763 0.824 -1.598 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 5.800 1.647 -0.974 0.00 0.00 +0.086 C ATOM 24 C LIG 1 6.813 0.837 -0.148 0.00 0.00 +0.034 C ATOM 25 C LIG 1 6.912 -0.607 -0.663 0.00 0.00 +0.059 C ATOM 26 C LIG 1 5.529 -1.292 -0.585 0.00 0.00 +0.034 C ATOM 27 C LIG 1 4.363 -0.307 -0.773 0.00 0.00 +0.086 C BRANCH 25 28 ATOM 28 N LIG 1 7.941 -1.459 -0.036 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 9.284 -1.213 -0.594 0.00 0.00 +0.113 C ATOM 30 C LIG 1 10.383 -1.794 0.307 0.00 0.00 +0.175 C ATOM 31 O LIG 1 10.432 -1.163 1.593 0.00 0.00 -0.377 OA ATOM 32 C LIG 1 9.152 -0.701 2.042 0.00 0.00 +0.175 C ATOM 33 C LIG 1 7.968 -1.475 1.440 0.00 0.00 +0.113 C ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 34 ATOM 34 N LIG 1 -4.624 1.190 -0.250 0.00 0.00 -0.280 N ATOM 35 H LIG 1 -5.317 0.445 -0.162 0.00 0.00 +0.155 HD ATOM 36 C LIG 1 -5.021 2.491 -0.430 0.00 0.00 +0.250 C ATOM 37 O LIG 1 -4.313 3.476 -0.603 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -6.506 2.634 -0.468 0.00 0.00 +0.065 A ATOM 39 C LIG 1 -7.388 2.354 0.661 0.00 0.00 +0.073 A ATOM 40 C LIG 1 -8.717 2.524 0.514 0.00 0.00 +0.083 A ATOM 41 C LIG 1 -9.285 2.984 -0.777 0.00 0.00 +0.249 A ATOM 42 O LIG 1 -10.492 3.106 -0.927 0.00 0.00 -0.268 OA ATOM 43 N LIG 1 -8.373 3.252 -1.767 0.00 0.00 -0.328 N ATOM 44 H LIG 1 -8.756 3.585 -2.646 0.00 0.00 +0.168 HD ATOM 45 C LIG 1 -7.017 3.088 -1.624 0.00 0.00 +0.099 A BRANCH 39 46 ATOM 46 C LIG 1 -6.792 1.924 1.965 0.00 0.00 +0.418 C ATOM 47 F LIG 1 -7.707 1.931 2.971 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -5.771 2.721 2.366 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -6.318 0.651 1.897 0.00 0.00 -0.166 F ENDBRANCH 39 46 ENDBRANCH 36 38 ENDBRANCH 2 34 TORSDOF 8