REMARK Name = BDB058402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.743 -1.520 3.203 0.00 0.00 +0.166 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.547 -0.761 2.787 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.098 0.154 2.850 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 0.635 -1.771 2.555 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.871 -2.737 1.836 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.886 -0.721 2.183 0.00 0.00 +0.160 C BRANCH 6 7 ATOM 7 C LIG 1 2.859 -0.056 0.780 0.00 0.00 +0.238 C ATOM 8 N LIG 1 4.127 0.138 0.249 0.00 0.00 -0.284 N ATOM 9 H LIG 1 4.909 -0.224 0.780 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 1.800 0.270 0.250 0.00 0.00 -0.273 OA BRANCH 8 11 ATOM 11 C LIG 1 4.462 0.716 -0.992 0.00 0.00 +0.034 A ATOM 12 C LIG 1 5.806 0.659 -1.382 0.00 0.00 +0.027 A ATOM 13 C LIG 1 6.219 1.208 -2.599 0.00 0.00 +0.048 A ATOM 14 C LIG 1 5.303 1.852 -3.431 0.00 0.00 +0.130 A ATOM 15 C LIG 1 3.960 1.899 -3.055 0.00 0.00 +0.048 A ATOM 16 C LIG 1 3.544 1.334 -1.841 0.00 0.00 +0.027 A BRANCH 14 17 ATOM 17 O LIG 1 5.824 2.361 -4.585 0.00 0.00 -0.406 OA BRANCH 17 18 ATOM 18 C LIG 1 5.168 3.506 -5.113 0.00 0.00 +0.575 C ATOM 19 F LIG 1 5.954 4.053 -6.069 0.00 0.00 -0.133 F ATOM 20 F LIG 1 3.992 3.172 -5.683 0.00 0.00 -0.133 F ATOM 21 F LIG 1 4.962 4.438 -4.155 0.00 0.00 -0.133 F ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 22 ATOM 22 C LIG 1 3.668 -2.048 2.269 0.00 0.00 +0.041 C BRANCH 22 23 ATOM 23 C LIG 1 3.649 -2.921 1.008 0.00 0.00 +0.098 C BRANCH 23 27 ATOM 24 N LIG 1 2.423 -4.970 1.392 0.00 0.00 -0.329 N ATOM 25 H LIG 1 1.589 -4.379 1.464 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 2.346 -5.907 1.764 0.00 0.00 +0.145 HD ATOM 27 C LIG 1 3.653 -4.386 1.372 0.00 0.00 +0.211 C ATOM 28 O LIG 1 4.680 -4.998 1.638 0.00 0.00 -0.276 OA ENDBRANCH 23 27 ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 29 ATOM 29 N LIG 1 -1.619 -0.953 2.181 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -2.041 -1.615 1.527 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -1.516 0.368 1.815 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -0.774 1.155 2.408 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.390 0.791 0.622 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 N LIG 1 -2.569 2.241 0.713 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -1.910 2.738 1.292 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -3.660 2.850 0.135 0.00 0.00 +0.261 C ATOM 37 O LIG 1 -4.498 2.195 -0.482 0.00 0.00 -0.269 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.756 4.285 0.298 0.00 0.00 +0.103 A ATOM 39 N LIG 1 -2.862 5.121 0.931 0.00 0.00 -0.351 N ATOM 40 H LIG 1 -1.997 4.831 1.364 0.00 0.00 +0.166 HD ATOM 41 C LIG 1 -3.280 6.434 0.871 0.00 0.00 +0.047 A ATOM 42 C LIG 1 -4.486 6.445 0.173 0.00 0.00 +0.002 A ATOM 43 C LIG 1 -5.137 7.673 -0.048 0.00 0.00 +0.030 A ATOM 44 C LIG 1 -4.555 8.843 0.448 0.00 0.00 +0.042 A ATOM 45 C LIG 1 -3.355 8.809 1.154 0.00 0.00 +0.022 A ATOM 46 CL LIG 1 -5.344 10.353 0.190 0.00 0.00 -0.084 Cl ATOM 47 C LIG 1 -2.686 7.599 1.374 0.00 0.00 +0.027 A ATOM 48 C LIG 1 -4.776 5.100 -0.171 0.00 0.00 +0.041 A ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 49 ATOM 49 C LIG 1 -1.739 0.403 -0.716 0.00 0.00 +0.067 C BRANCH 49 50 ATOM 50 C LIG 1 -2.024 -1.019 -1.141 0.00 0.00 -0.045 A ATOM 51 C LIG 1 -1.019 -1.994 -1.112 0.00 0.00 +0.012 A ATOM 52 C LIG 1 -1.278 -3.311 -1.528 0.00 0.00 -0.018 A ATOM 53 C LIG 1 -2.572 -3.655 -1.984 0.00 0.00 -0.018 A ATOM 54 C LIG 1 -2.825 -4.970 -2.410 0.00 0.00 +0.008 A ATOM 55 C LIG 1 -1.819 -5.934 -2.378 0.00 0.00 +0.001 A ATOM 56 C LIG 1 -0.549 -5.600 -1.917 0.00 0.00 +0.001 A ATOM 57 C LIG 1 -3.575 -2.675 -2.004 0.00 0.00 +0.009 A ATOM 58 C LIG 1 -0.278 -4.297 -1.497 0.00 0.00 +0.008 A ATOM 59 C LIG 1 -3.304 -1.371 -1.587 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 -1.306 -2.791 3.856 0.00 0.00 +0.111 C BRANCH 60 61 ATOM 61 C LIG 1 -1.510 -3.921 2.921 0.00 0.00 +0.177 A ATOM 62 N LIG 1 -2.430 -3.912 1.945 0.00 0.00 -0.138 NA ATOM 63 N LIG 1 -2.096 -5.054 1.316 0.00 0.00 -0.176 N ATOM 64 H LIG 1 -2.557 -5.363 0.463 0.00 0.00 +0.214 HD ATOM 65 N LIG 1 -1.097 -5.755 1.875 0.00 0.00 -0.049 NA ATOM 66 N LIG 1 -0.714 -5.032 2.916 0.00 0.00 -0.113 NA ENDBRANCH 60 61 ENDBRANCH 1 60 TORSDOF 17