REMARK Name = BDB004295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.678 2.807 1.367 0.00 0.00 +0.006 C ATOM 2 C LIG 1 -0.573 1.385 1.933 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -1.943 0.701 1.922 0.00 0.00 +0.105 C ATOM 4 N LIG 1 -2.494 0.689 0.560 0.00 0.00 -0.328 N ATOM 5 C LIG 1 -2.607 2.020 -0.067 0.00 0.00 +0.105 C ATOM 6 C LIG 1 -1.254 2.735 -0.056 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.621 -0.126 0.316 0.00 0.00 +0.065 A ATOM 8 C LIG 1 -3.974 -0.507 -0.994 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -3.222 -0.118 -2.038 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -5.085 -1.310 -1.269 0.00 0.00 +0.044 A ATOM 11 C LIG 1 -5.906 -1.776 -0.235 0.00 0.00 -0.036 A ATOM 12 C LIG 1 -5.564 -1.417 1.075 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -4.442 -0.616 1.343 0.00 0.00 +0.026 A BRANCH 11 14 ATOM 14 C LIG 1 -7.128 -2.633 -0.569 0.00 0.00 +0.063 C ATOM 15 C LIG 1 -8.451 -1.847 -0.762 0.00 0.00 +0.068 C ATOM 16 C LIG 1 -9.025 -1.484 0.610 0.00 0.00 +0.238 C ATOM 17 O LIG 1 -9.341 -2.642 1.394 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -8.432 -3.664 1.355 0.00 0.00 +0.128 A ATOM 19 C LIG 1 -8.639 -4.686 2.281 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -7.780 -5.777 2.311 0.00 0.00 +0.120 A ATOM 21 C LIG 1 -6.715 -5.870 1.423 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -6.509 -4.851 0.490 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -7.368 -3.739 0.446 0.00 0.00 +0.003 A BRANCH 15 24 ATOM 24 C LIG 1 -8.366 -0.697 -1.753 0.00 0.00 -0.040 A ATOM 25 C LIG 1 -8.045 0.613 -1.364 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -7.960 1.636 -2.311 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.194 1.367 -3.658 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.511 0.072 -4.059 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.593 -0.953 -3.116 0.00 0.00 +0.004 A ENDBRANCH 15 24 BRANCH 20 30 ATOM 30 O LIG 1 -8.014 -6.749 3.239 0.00 0.00 -0.507 OA ATOM 31 H LIG 1 -7.354 -7.453 3.126 0.00 0.00 +0.292 HD ENDBRANCH 20 30 ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 1 32 ATOM 32 C LIG 1 0.634 3.618 1.427 0.00 0.00 +0.088 C BRANCH 32 36 ATOM 33 C LIG 1 4.705 3.541 0.676 0.00 0.00 +0.023 C ATOM 34 C LIG 1 3.824 3.737 -0.569 0.00 0.00 +0.023 C ATOM 35 C LIG 1 2.415 4.139 -0.141 0.00 0.00 +0.085 C ATOM 36 N LIG 1 1.732 3.078 0.613 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 2.640 2.199 1.360 0.00 0.00 +0.085 C ATOM 38 C LIG 1 3.923 2.886 1.833 0.00 0.00 +0.023 C BRANCH 33 42 ATOM 39 C LIG 1 8.333 1.498 -0.235 0.00 0.00 +0.125 A ATOM 40 N LIG 1 7.168 0.799 -0.318 0.00 0.00 -0.250 NA ATOM 41 C LIG 1 6.036 1.482 -0.032 0.00 0.00 +0.115 A ATOM 42 C LIG 1 5.998 2.825 0.344 0.00 0.00 -0.026 A ATOM 43 C LIG 1 7.221 3.506 0.406 0.00 0.00 +0.007 A ATOM 44 C LIG 1 8.407 2.838 0.113 0.00 0.00 +0.033 A BRANCH 39 47 ATOM 45 N LIG 1 9.395 -0.586 -0.864 0.00 0.00 -0.299 N ATOM 46 H LIG 1 8.429 -0.894 -0.982 0.00 0.00 +0.150 HD ATOM 47 C LIG 1 9.589 0.737 -0.534 0.00 0.00 +0.263 C ATOM 48 O LIG 1 10.695 1.264 -0.486 0.00 0.00 -0.269 OA BRANCH 45 55 ATOM 49 O LIG 1 12.260 -5.178 -1.198 0.00 0.00 -0.275 OA ATOM 50 C LIG 1 11.821 -4.035 -1.287 0.00 0.00 +0.219 C ATOM 51 N LIG 1 10.790 -3.742 -2.143 0.00 0.00 -0.255 N ATOM 52 H LIG 1 10.396 -4.547 -2.611 0.00 0.00 +0.158 HD ATOM 53 C LIG 1 9.929 -2.679 -2.007 0.00 0.00 +0.240 C ATOM 54 O LIG 1 8.796 -2.726 -2.485 0.00 0.00 -0.273 OA ATOM 55 C LIG 1 10.483 -1.462 -1.256 0.00 0.00 +0.160 C ATOM 56 C LIG 1 11.280 -1.938 -0.044 0.00 0.00 +0.041 C ATOM 57 C LIG 1 12.385 -2.881 -0.492 0.00 0.00 +0.098 C ENDBRANCH 45 55 ENDBRANCH 39 47 ENDBRANCH 33 42 ENDBRANCH 32 36 ENDBRANCH 1 32 TORSDOF 9