REMARK Name = BDB041760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.255 -1.980 0.061 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.158 -2.635 0.657 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.308 -2.050 1.582 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.632 -3.140 2.184 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -0.975 -4.300 1.614 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 0.308 -3.152 3.335 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -1.383 -0.584 1.875 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -2.010 0.118 0.649 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -1.748 -3.961 0.550 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -3.341 -0.591 0.300 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -4.394 0.048 0.210 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.009 -0.100 2.236 0.00 0.00 -0.036 A ATOM 13 C LIG 1 1.048 -0.017 1.292 0.00 0.00 +0.027 A ATOM 14 C LIG 1 2.318 0.466 1.640 0.00 0.00 +0.034 A ATOM 15 C LIG 1 2.557 0.852 2.958 0.00 0.00 +0.023 A ATOM 16 C LIG 1 1.540 0.774 3.910 0.00 0.00 +0.002 A ATOM 17 C LIG 1 0.275 0.310 3.551 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 3.275 0.553 0.608 0.00 0.00 -0.282 N ATOM 19 H LIG 1 2.949 0.289 -0.313 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 4.586 0.964 0.715 0.00 0.00 +0.244 C ATOM 21 O LIG 1 5.206 1.250 1.730 0.00 0.00 -0.270 OA BRANCH 20 22 ATOM 22 C LIG 1 5.281 0.996 -0.606 0.00 0.00 +0.018 C ATOM 23 C LIG 1 4.786 1.848 -1.521 0.00 0.00 +0.100 C ATOM 24 C LIG 1 6.522 0.164 -0.699 0.00 0.00 +0.049 C BRANCH 23 25 ATOM 25 C LIG 1 5.298 2.083 -2.884 0.00 0.00 +0.332 C ATOM 26 O LIG 1 5.087 3.126 -3.485 0.00 0.00 -0.246 OA BRANCH 25 27 ATOM 27 O LIG 1 5.935 0.995 -3.375 0.00 0.00 -0.465 OA ATOM 28 C LIG 1 6.420 1.161 -4.709 0.00 0.00 +0.280 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 29 ATOM 29 C LIG 1 -1.918 -4.893 -0.510 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -1.746 -6.263 -0.258 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -1.892 -7.189 -1.292 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -2.188 -6.754 -2.583 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -2.326 -5.392 -2.845 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -2.182 -4.461 -1.814 0.00 0.00 +0.028 A ENDBRANCH 9 29 BRANCH 8 35 ATOM 35 N LIG 1 -2.274 1.541 0.873 0.00 0.00 -0.299 N ATOM 36 H LIG 1 -3.151 1.776 1.320 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -1.497 2.518 0.294 0.00 0.00 +0.245 C ATOM 38 O LIG 1 -0.479 2.284 -0.346 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -1.942 3.921 0.497 0.00 0.00 +0.037 A ATOM 40 C LIG 1 -0.962 4.919 0.593 0.00 0.00 +0.025 A ATOM 41 C LIG 1 -1.325 6.261 0.786 0.00 0.00 +0.056 A ATOM 42 C LIG 1 -2.687 6.590 0.858 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -3.666 5.601 0.747 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -3.296 4.267 0.564 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 -0.269 7.336 0.873 0.00 0.00 +0.417 C ATOM 46 F LIG 1 0.039 7.859 -0.345 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -0.650 8.392 1.647 0.00 0.00 -0.166 F ATOM 48 F LIG 1 0.905 6.894 1.403 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 8 35 BRANCH 1 50 ATOM 49 C LIG 1 -5.024 -2.312 -1.681 0.00 0.00 +0.025 C ATOM 50 C LIG 1 -4.502 -2.671 -0.295 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 10