REMARK Name = BDB058384 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.276 -0.535 3.077 0.00 0.00 +0.169 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.887 -1.216 1.372 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.627 -0.313 0.984 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 1.344 -1.538 2.598 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.769 -2.454 3.297 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.154 -1.766 0.905 0.00 0.00 +0.160 C BRANCH 6 9 ATOM 7 N LIG 1 5.442 -0.953 0.554 0.00 0.00 -0.284 N ATOM 8 H LIG 1 5.658 -1.931 0.713 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 4.115 -0.576 0.673 0.00 0.00 +0.238 C ATOM 10 O LIG 1 3.675 0.568 0.569 0.00 0.00 -0.273 OA BRANCH 7 15 ATOM 11 C LIG 1 8.967 0.043 0.032 0.00 0.00 +0.122 A ATOM 12 C LIG 1 8.855 1.412 -0.207 0.00 0.00 +0.058 A ATOM 13 C LIG 1 7.594 2.027 -0.218 0.00 0.00 +0.060 A ATOM 14 C LIG 1 6.447 1.252 0.035 0.00 0.00 +0.036 A ATOM 15 C LIG 1 6.547 -0.116 0.287 0.00 0.00 +0.037 A ATOM 16 C LIG 1 7.814 -0.710 0.278 0.00 0.00 +0.069 A BRANCH 13 17 ATOM 17 C LIG 1 7.459 3.511 -0.457 0.00 0.00 +0.418 C ATOM 18 F LIG 1 7.296 4.209 0.700 0.00 0.00 -0.166 F ATOM 19 F LIG 1 6.396 3.829 -1.245 0.00 0.00 -0.166 F ATOM 20 F LIG 1 8.548 4.055 -1.071 0.00 0.00 -0.166 F ENDBRANCH 13 17 BRANCH 11 22 ATOM 21 C LIG 1 11.313 0.003 -0.351 0.00 0.00 +0.277 C ATOM 22 O LIG 1 10.133 -0.669 0.071 0.00 0.00 -0.495 OA ENDBRANCH 11 22 ENDBRANCH 7 15 ENDBRANCH 6 9 BRANCH 6 23 ATOM 23 C LIG 1 2.979 -2.616 -0.358 0.00 0.00 +0.043 C BRANCH 23 24 ATOM 24 C LIG 1 2.393 -1.853 -1.551 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 C LIG 1 2.386 -2.711 -2.789 0.00 0.00 +0.305 C ATOM 26 O LIG 1 2.754 -3.869 -2.881 0.00 0.00 -0.251 OA BRANCH 25 27 ATOM 27 O LIG 1 1.921 -2.044 -3.862 0.00 0.00 -0.481 OA ATOM 28 H LIG 1 1.957 -2.697 -4.592 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 29 ATOM 29 N LIG 1 -0.447 0.024 1.938 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -0.646 -0.597 1.152 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -1.187 1.182 2.032 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -1.200 1.873 3.048 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 -1.991 1.521 0.762 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 N LIG 1 -2.987 0.461 0.572 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -3.931 0.635 0.892 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -2.714 -0.686 -0.135 0.00 0.00 +0.261 C ATOM 37 O LIG 1 -1.615 -0.881 -0.647 0.00 0.00 -0.269 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.808 -1.624 -0.185 0.00 0.00 +0.103 A ATOM 39 N LIG 1 -4.661 -1.887 0.864 0.00 0.00 -0.351 N ATOM 40 H LIG 1 -4.565 -1.488 1.788 0.00 0.00 +0.166 HD ATOM 41 C LIG 1 -5.601 -2.828 0.513 0.00 0.00 +0.047 A ATOM 42 C LIG 1 -5.315 -3.220 -0.794 0.00 0.00 +0.002 A ATOM 43 C LIG 1 -6.122 -4.200 -1.403 0.00 0.00 +0.030 A ATOM 44 C LIG 1 -7.186 -4.744 -0.675 0.00 0.00 +0.042 A ATOM 45 C LIG 1 -7.452 -4.338 0.632 0.00 0.00 +0.022 A ATOM 46 CL LIG 1 -8.177 -5.949 -1.405 0.00 0.00 -0.084 Cl ATOM 47 C LIG 1 -6.659 -3.368 1.255 0.00 0.00 +0.027 A ATOM 48 C LIG 1 -4.176 -2.477 -1.212 0.00 0.00 +0.041 A ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 49 ATOM 49 C LIG 1 -2.644 2.907 0.897 0.00 0.00 +0.067 C BRANCH 49 50 ATOM 50 C LIG 1 -3.412 3.325 -0.336 0.00 0.00 -0.045 A ATOM 51 C LIG 1 -4.805 3.483 -0.284 0.00 0.00 +0.012 A ATOM 52 C LIG 1 -5.540 3.839 -1.428 0.00 0.00 -0.018 A ATOM 53 C LIG 1 -4.863 4.044 -2.651 0.00 0.00 -0.018 A ATOM 54 C LIG 1 -5.599 4.385 -3.797 0.00 0.00 +0.008 A ATOM 55 C LIG 1 -6.987 4.524 -3.738 0.00 0.00 +0.001 A ATOM 56 C LIG 1 -7.654 4.329 -2.533 0.00 0.00 +0.001 A ATOM 57 C LIG 1 -3.469 3.903 -2.692 0.00 0.00 +0.009 A ATOM 58 C LIG 1 -6.936 3.991 -1.384 0.00 0.00 +0.008 A ATOM 59 C LIG 1 -2.750 3.553 -1.547 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 33 49 ENDBRANCH 31 33 ENDBRANCH 1 29 BRANCH 1 60 ATOM 60 C LIG 1 -0.619 -1.127 4.163 0.00 0.00 +0.152 C BRANCH 60 61 ATOM 61 C LIG 1 -1.367 -2.335 3.683 0.00 0.00 +0.307 C ATOM 62 O LIG 1 -1.840 -2.508 2.571 0.00 0.00 -0.251 OA BRANCH 61 63 ATOM 63 O LIG 1 -1.546 -3.253 4.652 0.00 0.00 -0.481 OA ATOM 64 H LIG 1 -2.010 -3.994 4.208 0.00 0.00 +0.295 HD ENDBRANCH 61 63 ENDBRANCH 60 61 ENDBRANCH 1 60 TORSDOF 19