REMARK Name = BDB037557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.909 -2.342 -0.881 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.147 -1.409 -0.900 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.108 -0.194 -0.223 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.255 0.522 -0.650 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.054 -0.281 -1.364 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.028 0.067 0.708 0.00 0.00 +0.084 C ATOM 7 C LIG 1 2.325 -0.457 0.073 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.384 -1.445 -1.509 0.00 0.00 -0.246 N ATOM 9 C LIG 1 2.120 -1.959 -0.248 0.00 0.00 +0.242 C ATOM 10 O LIG 1 3.047 -2.752 -0.044 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.623 1.930 -0.442 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.776 2.193 0.280 0.00 0.00 -0.278 N ATOM 13 C LIG 1 -3.708 1.216 0.854 0.00 0.00 +0.208 C ATOM 14 C LIG 1 -4.503 2.017 1.923 0.00 0.00 +0.154 C ATOM 15 C LIG 1 -3.703 3.313 2.089 0.00 0.00 +0.053 C ATOM 16 C LIG 1 -3.089 3.533 0.721 0.00 0.00 +0.112 C ATOM 17 O LIG 1 -0.924 2.836 -0.893 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -4.667 0.679 -0.139 0.00 0.00 +0.088 C ATOM 19 N LIG 1 -5.464 0.275 -0.882 0.00 0.00 -0.195 NA ENDBRANCH 13 18 BRANCH 14 20 ATOM 20 O LIG 1 -4.558 1.281 3.151 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 -5.438 1.861 4.107 0.00 0.00 +0.194 C ENDBRANCH 14 20 ENDBRANCH 4 11 BRANCH 6 22 ATOM 22 C LIG 1 0.993 1.471 1.268 0.00 0.00 -0.037 A ATOM 23 C LIG 1 1.635 2.561 0.659 0.00 0.00 +0.007 A ATOM 24 C LIG 1 1.587 3.834 1.236 0.00 0.00 +0.038 A ATOM 25 C LIG 1 0.898 4.028 2.424 0.00 0.00 +0.123 A ATOM 26 F LIG 1 0.846 5.251 2.968 0.00 0.00 -0.205 F ATOM 27 C LIG 1 0.255 2.972 3.052 0.00 0.00 +0.038 A ATOM 28 C LIG 1 0.300 1.701 2.477 0.00 0.00 +0.007 A ENDBRANCH 6 22 BRANCH 8 29 ATOM 29 C LIG 1 -2.070 -2.473 -2.285 0.00 0.00 +0.114 C ATOM 30 C LIG 1 -2.284 -2.031 -3.736 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -2.972 -3.130 -4.542 0.00 0.00 +0.162 C ATOM 32 O LIG 1 -3.747 -4.015 -3.731 0.00 0.00 -0.380 OA ATOM 33 C LIG 1 -4.418 -3.335 -2.673 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -3.394 -2.913 -1.630 0.00 0.00 +0.055 C ENDBRANCH 8 29 BRANCH 7 35 ATOM 35 N LIG 1 2.728 0.195 -1.186 0.00 0.00 -0.299 N ATOM 36 H LIG 1 2.031 0.208 -1.923 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 3.995 0.165 -1.720 0.00 0.00 +0.245 C ATOM 38 O LIG 1 4.161 0.237 -2.933 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 5.161 0.047 -0.823 0.00 0.00 +0.037 A ATOM 40 C LIG 1 5.381 0.991 0.186 0.00 0.00 +0.025 A ATOM 41 C LIG 1 6.509 0.881 1.016 0.00 0.00 +0.056 A ATOM 42 C LIG 1 7.401 -0.186 0.813 0.00 0.00 +0.012 A ATOM 43 C LIG 1 7.184 -1.115 -0.208 0.00 0.00 +0.001 A ATOM 44 C LIG 1 6.067 -0.996 -1.033 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 6.773 1.885 2.111 0.00 0.00 +0.417 C ATOM 46 F LIG 1 5.926 2.953 2.085 0.00 0.00 -0.166 F ATOM 47 F LIG 1 6.650 1.343 3.353 0.00 0.00 -0.166 F ATOM 48 F LIG 1 8.031 2.404 2.051 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 7 35 BRANCH 1 50 ATOM 49 C LIG 1 0.188 -4.670 -0.462 0.00 0.00 +0.025 C ATOM 50 C LIG 1 0.882 -3.704 -1.409 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 9