REMARK Name = BDB041669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.121 -2.255 0.351 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.778 -2.484 0.015 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.770 -1.559 0.206 0.00 0.00 +0.022 A ATOM 4 C LIG 1 0.417 -2.292 0.053 0.00 0.00 +0.141 A ATOM 5 N LIG 1 0.186 -3.571 -0.247 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -1.069 -0.161 0.631 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.497 0.184 0.154 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.158 -3.629 -0.482 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.471 -0.921 0.651 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.511 -0.620 1.247 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.057 0.709 0.102 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.089 1.104 0.976 0.00 0.00 +0.009 A ATOM 13 C LIG 1 2.160 1.895 0.532 0.00 0.00 -0.030 A ATOM 14 C LIG 1 2.204 2.283 -0.811 0.00 0.00 +0.005 A ATOM 15 C LIG 1 1.192 1.902 -1.688 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.128 1.120 -1.237 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 3.271 2.291 1.470 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 N LIG 1 4.393 1.389 1.346 0.00 0.00 -0.307 N ATOM 19 H LIG 1 4.236 0.418 1.572 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 5.504 1.720 0.615 0.00 0.00 +0.241 C ATOM 21 O LIG 1 5.693 2.814 0.097 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 6.474 0.624 0.441 0.00 0.00 +0.026 C ATOM 23 C LIG 1 7.465 0.677 -0.671 0.00 0.00 +0.124 C ATOM 24 N LIG 1 8.064 -0.676 -0.675 0.00 0.00 -0.297 NA ATOM 25 C LIG 1 9.473 -0.664 -1.030 0.00 0.00 +0.105 C ATOM 26 C LIG 1 7.808 -1.260 0.650 0.00 0.00 +0.112 C ATOM 27 C LIG 1 6.669 -0.466 1.193 0.00 0.00 -0.002 C ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 28 ATOM 28 C LIG 1 -1.679 -4.687 -1.277 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -2.857 -4.522 -2.019 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -3.333 -5.566 -2.817 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -2.629 -6.767 -2.893 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -1.440 -6.925 -2.183 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -0.959 -5.885 -1.384 0.00 0.00 +0.028 A ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 -2.968 1.477 0.666 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -3.549 1.426 1.497 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -3.188 2.535 -0.190 0.00 0.00 +0.245 C ATOM 37 O LIG 1 -2.905 2.509 -1.382 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.846 3.737 0.396 0.00 0.00 +0.037 A ATOM 39 C LIG 1 -4.544 4.598 -0.462 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -5.176 5.751 0.035 0.00 0.00 +0.056 A ATOM 41 C LIG 1 -5.102 6.023 1.410 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -4.394 5.177 2.265 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -3.762 4.038 1.760 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 -5.950 6.655 -0.892 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -5.381 6.773 -2.123 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -6.077 7.926 -0.418 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -7.219 6.209 -1.105 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 -3.791 -3.605 2.323 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -4.020 -3.304 0.847 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 9