REMARK Name = BDB063411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.610 -3.841 -1.877 0.00 0.00 -0.284 N ATOM 2 H LIG 1 -2.072 -4.661 -2.244 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 -4.060 -0.382 -1.548 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -4.391 -1.442 -2.401 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -3.564 -2.574 -2.489 0.00 0.00 +0.024 A ATOM 6 C LIG 1 -2.395 -2.693 -1.723 0.00 0.00 +0.034 A ATOM 7 C LIG 1 -2.056 -1.617 -0.898 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -2.878 -0.486 -0.803 0.00 0.00 +0.013 A BRANCH 3 14 ATOM 9 C LIG 1 -6.057 3.889 -0.039 0.00 0.00 +0.064 A ATOM 10 C LIG 1 -5.752 2.684 -0.703 0.00 0.00 +0.102 A ATOM 11 C LIG 1 -6.596 2.242 -1.715 0.00 0.00 +0.067 A ATOM 12 N LIG 1 -6.028 1.071 -2.145 0.00 0.00 -0.338 N ATOM 13 H LIG 1 -6.391 0.485 -2.883 0.00 0.00 +0.167 HD ATOM 14 C LIG 1 -4.901 0.811 -1.398 0.00 0.00 +0.139 A ATOM 15 C LIG 1 -7.746 2.928 -2.118 0.00 0.00 +0.028 A ATOM 16 C LIG 1 -8.040 4.118 -1.446 0.00 0.00 +0.003 A ATOM 17 N LIG 1 -4.707 1.792 -0.534 0.00 0.00 -0.227 NA ATOM 18 C LIG 1 -7.216 4.591 -0.423 0.00 0.00 +0.015 A BRANCH 9 22 ATOM 19 N LIG 1 -4.057 3.755 1.340 0.00 0.00 -0.325 N ATOM 20 H LIG 1 -3.456 4.103 2.070 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 -3.824 2.884 0.867 0.00 0.00 +0.145 HD ATOM 22 C LIG 1 -5.199 4.438 1.036 0.00 0.00 +0.244 C ATOM 23 O LIG 1 -5.495 5.469 1.627 0.00 0.00 -0.270 OA ENDBRANCH 9 22 ENDBRANCH 3 14 ENDBRANCH 1 6 BRANCH 1 24 ATOM 24 C LIG 1 -0.381 -4.228 -1.351 0.00 0.00 +0.221 A ATOM 25 N LIG 1 0.476 -3.340 -0.830 0.00 0.00 -0.199 NA ATOM 26 C LIG 1 1.657 -3.754 -0.337 0.00 0.00 +0.126 A ATOM 27 C LIG 1 1.976 -5.096 -0.367 0.00 0.00 +0.063 A ATOM 28 C LIG 1 1.055 -5.946 -0.930 0.00 0.00 +0.118 A ATOM 29 N LIG 1 -0.121 -5.540 -1.430 0.00 0.00 -0.223 NA BRANCH 26 30 ATOM 30 N LIG 1 2.507 -2.802 0.180 0.00 0.00 -0.312 N ATOM 31 C LIG 1 3.718 -3.103 0.949 0.00 0.00 +0.125 C ATOM 32 C LIG 1 4.106 -1.956 1.913 0.00 0.00 +0.125 C ATOM 33 N LIG 1 4.160 -0.643 1.255 0.00 0.00 -0.312 N ATOM 34 C LIG 1 3.517 -0.530 -0.063 0.00 0.00 +0.125 C ATOM 35 C LIG 1 2.235 -1.387 -0.132 0.00 0.00 +0.125 C BRANCH 33 36 ATOM 36 C LIG 1 5.151 0.270 1.559 0.00 0.00 +0.121 A ATOM 37 N LIG 1 5.568 1.116 0.591 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 6.528 2.029 0.878 0.00 0.00 +0.125 A ATOM 39 C LIG 1 7.120 2.168 2.120 0.00 0.00 +0.073 A ATOM 40 C LIG 1 6.696 1.297 3.119 0.00 0.00 +0.017 A ATOM 41 C LIG 1 5.701 0.355 2.838 0.00 0.00 +0.044 A BRANCH 39 42 ATOM 42 C LIG 1 8.161 3.219 2.341 0.00 0.00 +0.419 C ATOM 43 F LIG 1 8.386 3.486 3.657 0.00 0.00 -0.166 F ATOM 44 F LIG 1 7.832 4.410 1.772 0.00 0.00 -0.166 F ATOM 45 F LIG 1 9.369 2.877 1.818 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 33 36 ENDBRANCH 26 30 ENDBRANCH 1 24 TORSDOF 7