REMARK Name = BDB041013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.359 1.588 -0.106 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.102 0.413 -0.299 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.550 -0.849 -0.382 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.637 -1.739 -0.255 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.793 -1.077 -0.129 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.614 -3.221 -0.191 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.086 -1.081 -0.507 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.594 0.227 -0.967 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.480 0.225 -0.381 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.040 1.475 -0.230 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.816 2.356 0.159 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.405 -1.645 0.823 0.00 0.00 -0.037 A ATOM 13 C LIG 1 1.165 -2.832 0.804 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.671 -3.381 1.983 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.425 -2.747 3.192 0.00 0.00 +0.123 A ATOM 16 F LIG 1 1.911 -3.271 4.325 0.00 0.00 -0.205 F ATOM 17 C LIG 1 0.686 -1.573 3.243 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.181 -1.021 2.063 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.504 1.105 -0.832 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -4.208 2.196 -1.659 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -5.235 3.026 -2.116 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.558 2.761 -1.766 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.862 1.658 -0.970 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -5.840 0.824 -0.511 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 2.054 0.218 -0.845 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.460 1.020 -0.371 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.838 -0.625 -1.592 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.374 -1.437 -2.385 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.307 -0.501 -1.413 0.00 0.00 +0.040 A ATOM 30 C LIG 1 4.869 -0.048 -0.218 0.00 0.00 +0.036 A ATOM 31 C LIG 1 6.254 0.026 -0.127 0.00 0.00 +0.039 A ATOM 32 C LIG 1 6.901 0.501 1.140 0.00 0.00 +0.065 C ATOM 33 N LIG 1 7.071 -0.326 -1.146 0.00 0.00 -0.260 NA ATOM 34 C LIG 1 6.500 -0.778 -2.283 0.00 0.00 +0.112 A ATOM 35 C LIG 1 5.136 -0.888 -2.464 0.00 0.00 +0.033 A ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 37 ATOM 36 C LIG 1 -1.759 2.606 2.125 0.00 0.00 +0.025 C ATOM 37 C LIG 1 -1.867 2.763 0.613 0.00 0.00 +0.112 C ENDBRANCH 1 37 TORSDOF 5