REMARK Name = BDB020726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.168 -0.177 -0.156 0.00 0.00 +0.043 A ATOM 2 C LIG 1 1.178 -0.432 -0.695 0.00 0.00 -0.017 A ATOM 3 C LIG 1 1.383 -1.780 -1.341 0.00 0.00 +0.046 C ATOM 4 C LIG 1 2.125 0.547 -0.595 0.00 0.00 +0.044 A ATOM 5 N LIG 1 1.730 1.800 -0.044 0.00 0.00 -0.318 N ATOM 6 C LIG 1 0.441 2.070 0.423 0.00 0.00 +0.055 A ATOM 7 C LIG 1 0.381 3.384 0.857 0.00 0.00 +0.009 A ATOM 8 C LIG 1 1.671 3.936 0.681 0.00 0.00 +0.028 A ATOM 9 C LIG 1 2.465 2.962 0.120 0.00 0.00 +0.092 A ATOM 10 C LIG 1 -0.504 1.008 0.387 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -0.802 4.025 1.396 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -0.789 4.609 2.657 0.00 0.00 +0.121 A ATOM 13 N LIG 1 -1.851 5.240 3.218 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -2.979 5.300 2.494 0.00 0.00 +0.116 A ATOM 15 C LIG 1 -3.093 4.745 1.226 0.00 0.00 +0.044 A ATOM 16 C LIG 1 -1.988 4.105 0.667 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 N LIG 1 -4.067 5.933 3.089 0.00 0.00 -0.343 N ATOM 18 H LIG 1 -3.740 6.288 3.984 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 -4.432 6.673 2.502 0.00 0.00 +0.144 HD ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 22 ATOM 20 N LIG 1 -2.401 -0.867 -0.720 0.00 0.00 -0.307 N ATOM 21 H LIG 1 -2.393 -0.044 -1.316 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 -1.226 -1.237 -0.113 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -1.022 -2.336 0.389 0.00 0.00 -0.270 OA BRANCH 20 24 ATOM 24 C LIG 1 -3.473 -1.811 -0.941 0.00 0.00 +0.149 C BRANCH 24 26 ATOM 25 C LIG 1 -5.803 -1.389 -0.075 0.00 0.00 +0.132 A ATOM 26 C LIG 1 -4.791 -1.105 -0.915 0.00 0.00 +0.075 A ATOM 27 C LIG 1 -5.015 -0.031 -1.929 0.00 0.00 +0.257 A ATOM 28 O LIG 1 -4.142 0.297 -2.728 0.00 0.00 -0.267 OA ATOM 29 N LIG 1 -6.240 0.590 -1.912 0.00 0.00 -0.326 N ATOM 30 H LIG 1 -6.365 1.321 -2.602 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 -7.238 0.320 -1.006 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -8.487 1.140 -1.097 0.00 0.00 +0.063 C ATOM 33 C LIG 1 -7.039 -0.638 -0.089 0.00 0.00 +0.067 A BRANCH 25 35 ATOM 34 C LIG 1 -6.370 -3.549 0.560 0.00 0.00 +0.277 C ATOM 35 O LIG 1 -5.698 -2.341 0.917 0.00 0.00 -0.495 OA ENDBRANCH 25 35 ENDBRANCH 24 26 ENDBRANCH 20 24 ENDBRANCH 1 22 BRANCH 4 36 ATOM 36 C LIG 1 3.598 0.388 -1.017 0.00 0.00 +0.101 C ATOM 37 C LIG 1 3.693 0.716 -2.520 0.00 0.00 +0.031 C BRANCH 36 38 ATOM 38 N LIG 1 4.188 -0.926 -0.643 0.00 0.00 -0.292 NA ATOM 39 C LIG 1 5.541 -1.139 -1.198 0.00 0.00 +0.100 C ATOM 40 C LIG 1 6.171 -2.483 -0.754 0.00 0.00 +0.100 C ATOM 41 N LIG 1 6.214 -2.639 0.711 0.00 0.00 -0.292 NA ATOM 42 C LIG 1 4.859 -2.429 1.259 0.00 0.00 +0.100 C ATOM 43 C LIG 1 4.259 -1.072 0.832 0.00 0.00 +0.100 C BRANCH 41 44 ATOM 44 C LIG 1 6.726 -3.978 1.114 0.00 0.00 +0.198 C BRANCH 44 45 ATOM 45 C LIG 1 8.143 -4.391 0.665 0.00 0.00 +0.402 C ATOM 46 F LIG 1 8.204 -4.601 -0.670 0.00 0.00 -0.169 F ATOM 47 F LIG 1 9.071 -3.464 0.986 0.00 0.00 -0.169 F ATOM 48 F LIG 1 8.504 -5.551 1.266 0.00 0.00 -0.169 F ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 36 38 ENDBRANCH 4 36 TORSDOF 10