REMARK Name = BDB054527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.876 -0.867 -0.495 0.00 0.00 +0.103 C ATOM 2 C LIG 1 1.559 -1.591 -0.072 0.00 0.00 +0.109 C ATOM 3 C LIG 1 1.603 -3.052 -0.547 0.00 0.00 +0.095 C ATOM 4 N LIG 1 2.672 -3.830 0.095 0.00 0.00 -0.315 NA ATOM 5 H LIG 1 2.954 -4.584 -0.534 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 3.831 -3.037 0.495 0.00 0.00 +0.084 C ATOM 7 C LIG 1 4.086 -1.841 -0.417 0.00 0.00 +0.055 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 3.066 0.419 0.325 0.00 0.00 -0.012 A ATOM 9 C LIG 1 3.662 0.405 1.598 0.00 0.00 +0.047 A ATOM 10 C LIG 1 3.791 1.582 2.336 0.00 0.00 +0.159 A ATOM 11 F LIG 1 4.370 1.535 3.543 0.00 0.00 -0.202 F ATOM 12 C LIG 1 3.324 2.787 1.832 0.00 0.00 +0.158 A ATOM 13 F LIG 1 3.449 3.914 2.546 0.00 0.00 -0.202 F ATOM 14 C LIG 1 2.716 2.832 0.586 0.00 0.00 +0.041 A ATOM 15 C LIG 1 2.585 1.656 -0.160 0.00 0.00 +0.009 A ENDBRANCH 1 8 BRANCH 2 16 ATOM 16 C LIG 1 0.314 -0.900 -0.534 0.00 0.00 +0.159 A ATOM 17 C LIG 1 -0.616 -0.095 0.070 0.00 0.00 +0.088 A ATOM 18 BR LIG 1 -0.649 0.502 1.844 0.00 0.00 -0.044 Br ATOM 19 C LIG 1 -1.559 0.218 -0.936 0.00 0.00 +0.128 A ATOM 20 N LIG 1 -1.208 -0.362 -2.095 0.00 0.00 -0.077 NA ATOM 21 O LIG 1 -0.044 -1.063 -1.838 0.00 0.00 -0.357 OA BRANCH 19 22 ATOM 22 C LIG 1 -2.748 1.058 -0.847 0.00 0.00 +0.012 A ATOM 23 C LIG 1 -3.935 0.616 -0.199 0.00 0.00 -0.009 A ATOM 24 C LIG 1 -5.027 1.517 -0.115 0.00 0.00 -0.017 A ATOM 25 C LIG 1 -6.213 1.123 0.526 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -6.344 -0.149 1.079 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -5.291 -1.050 0.995 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -4.922 2.800 -0.675 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -3.759 3.209 -1.323 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -4.104 -0.674 0.362 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -2.676 2.342 -1.409 0.00 0.00 +0.011 A ENDBRANCH 19 22 ENDBRANCH 2 16 BRANCH 1 32 ATOM 32 O LIG 1 2.816 -0.502 -1.889 0.00 0.00 -0.383 OA ATOM 33 H LIG 1 3.605 0.032 -2.087 0.00 0.00 +0.211 HD ENDBRANCH 1 32 TORSDOF 4