REMARK Name = BDB017764 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.216 -2.152 1.515 0.00 0.00 +0.087 A ATOM 2 C LIG 1 0.718 -2.038 0.478 0.00 0.00 -0.010 A ATOM 3 C LIG 1 0.387 -3.022 -0.516 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.693 -3.749 -0.032 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -1.285 -4.800 -0.742 0.00 0.00 +0.064 A ATOM 6 C LIG 1 -0.753 -5.098 -1.994 0.00 0.00 +0.125 A ATOM 7 C LIG 1 0.319 -4.392 -2.521 0.00 0.00 +0.039 A ATOM 8 F LIG 1 -1.296 -6.092 -2.711 0.00 0.00 -0.205 F ATOM 9 C LIG 1 0.900 -3.349 -1.791 0.00 0.00 +0.013 A ATOM 10 N LIG 1 -1.012 -3.226 1.198 0.00 0.00 -0.351 N ATOM 11 H LIG 1 -1.770 -3.600 1.745 0.00 0.00 +0.166 HD ENDROOT BRANCH 1 21 ATOM 12 N LIG 1 -1.429 -1.139 3.544 0.00 0.00 -0.321 N ATOM 13 C LIG 1 -1.076 -0.189 4.489 0.00 0.00 +0.069 A ATOM 14 C LIG 1 0.245 0.115 4.194 0.00 0.00 +0.092 A ATOM 15 C LIG 1 0.943 1.048 4.972 0.00 0.00 +0.068 A ATOM 16 C LIG 1 0.265 1.652 6.027 0.00 0.00 +0.126 A ATOM 17 C LIG 1 -1.063 1.351 6.316 0.00 0.00 +0.040 A ATOM 18 F LIG 1 0.907 2.548 6.790 0.00 0.00 -0.205 F ATOM 19 N LIG 1 0.674 -0.604 3.116 0.00 0.00 -0.226 NA ATOM 20 C LIG 1 -1.768 0.417 5.549 0.00 0.00 +0.031 A ATOM 21 C LIG 1 -0.343 -1.339 2.705 0.00 0.00 +0.159 A BRANCH 12 22 ATOM 22 C LIG 1 -2.694 -1.839 3.574 0.00 0.00 +0.146 C BRANCH 22 25 ATOM 23 C LIG 1 -3.143 0.371 1.021 0.00 0.00 +0.236 C ATOM 24 N LIG 1 -3.581 -0.892 1.385 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -3.860 -1.198 2.793 0.00 0.00 +0.099 C ATOM 26 C LIG 1 -5.048 -2.174 2.714 0.00 0.00 +0.063 C ATOM 27 C LIG 1 -4.792 -2.914 1.410 0.00 0.00 +0.185 C ATOM 28 F LIG 1 -3.799 -3.826 1.617 0.00 0.00 -0.244 F ATOM 29 C LIG 1 -4.278 -1.815 0.493 0.00 0.00 +0.145 C ATOM 30 O LIG 1 -2.821 1.206 1.873 0.00 0.00 -0.274 OA BRANCH 23 31 ATOM 31 C LIG 1 -3.051 0.709 -0.488 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N LIG 1 -3.316 2.140 -0.613 0.00 0.00 -0.303 N ATOM 33 H LIG 1 -2.653 2.741 -0.134 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -4.625 2.581 -0.646 0.00 0.00 +0.230 C ATOM 35 O LIG 1 -5.583 1.813 -0.743 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.781 4.113 -0.526 0.00 0.00 +0.137 C ATOM 37 C LIG 1 -4.695 4.507 0.946 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 -6.088 4.552 -1.060 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -6.792 3.893 -0.714 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 -6.112 4.516 -2.519 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 42 ATOM 41 C LIG 1 -1.527 0.619 -2.516 0.00 0.00 +0.006 C ATOM 42 C LIG 1 -1.671 0.338 -1.027 0.00 0.00 +0.028 C ENDBRANCH 31 42 ENDBRANCH 23 31 ENDBRANCH 22 25 ENDBRANCH 12 22 ENDBRANCH 1 21 BRANCH 2 43 ATOM 43 C LIG 1 1.844 -1.043 0.346 0.00 0.00 +0.060 C BRANCH 43 44 ATOM 44 C LIG 1 3.243 -1.688 0.480 0.00 0.00 +0.083 C ATOM 45 N LIG 1 4.353 -0.735 0.293 0.00 0.00 -0.294 N ATOM 46 C LIG 1 4.782 -0.112 -0.862 0.00 0.00 +0.236 C ATOM 47 O LIG 1 5.690 0.729 -0.833 0.00 0.00 -0.274 OA ATOM 48 C LIG 1 5.129 -0.610 1.515 0.00 0.00 +0.145 C ATOM 49 C LIG 1 4.924 -1.948 2.200 0.00 0.00 +0.185 C ATOM 50 F LIG 1 5.133 -1.861 3.531 0.00 0.00 -0.244 F ATOM 51 C LIG 1 3.468 -2.252 1.898 0.00 0.00 +0.061 C BRANCH 46 52 ATOM 52 C LIG 1 4.171 -0.543 -2.220 0.00 0.00 +0.162 C BRANCH 52 53 ATOM 53 N LIG 1 4.214 0.633 -3.085 0.00 0.00 -0.302 N ATOM 54 H LIG 1 5.141 1.024 -3.185 0.00 0.00 +0.150 HD ATOM 55 C LIG 1 3.154 1.513 -3.105 0.00 0.00 +0.230 C ATOM 56 O LIG 1 2.053 1.215 -2.635 0.00 0.00 -0.274 OA BRANCH 55 57 ATOM 57 C LIG 1 3.400 2.856 -3.848 0.00 0.00 +0.137 C ATOM 58 C LIG 1 4.774 3.476 -3.595 0.00 0.00 +0.034 C BRANCH 57 59 ATOM 59 N LIG 1 2.293 3.808 -3.566 0.00 0.00 -0.309 NA ATOM 60 H LIG 1 1.423 3.274 -3.660 0.00 0.00 +0.122 HD ATOM 61 C LIG 1 2.323 4.359 -2.212 0.00 0.00 +0.101 C ENDBRANCH 57 59 ENDBRANCH 55 57 ENDBRANCH 52 53 BRANCH 52 62 ATOM 62 C LIG 1 4.908 -1.649 -2.938 0.00 0.00 +0.018 C ATOM 63 C LIG 1 6.414 -1.674 -3.058 0.00 0.00 +0.006 C ATOM 64 C LIG 1 5.711 -2.718 -2.233 0.00 0.00 +0.006 C ENDBRANCH 52 62 ENDBRANCH 46 52 ENDBRANCH 43 44 ENDBRANCH 2 43 TORSDOF 15