REMARK Name = BDB030461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.376 0.749 -1.543 0.00 0.00 +0.022 A ATOM 2 C LIG 1 0.534 -0.690 -1.887 0.00 0.00 +0.256 A ATOM 3 O LIG 1 1.545 -1.060 -2.480 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -0.503 -1.546 -1.510 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -0.318 -2.958 -1.832 0.00 0.00 +0.154 C ATOM 6 C LIG 1 -1.665 -1.120 -0.834 0.00 0.00 +0.118 A ATOM 7 C LIG 1 -1.818 0.210 -0.578 0.00 0.00 +0.077 A ATOM 8 C LIG 1 -0.757 1.136 -0.946 0.00 0.00 +0.025 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.053 0.856 0.042 0.00 0.00 +0.270 C ATOM 10 N LIG 1 -3.965 0.014 0.621 0.00 0.00 -0.190 N ATOM 11 H LIG 1 -3.948 -0.962 0.335 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -3.186 2.079 0.002 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -5.260 0.554 0.802 0.00 0.00 -0.274 OA BRANCH 13 14 ATOM 14 C LIG 1 -5.579 0.682 2.201 0.00 0.00 +0.087 C ATOM 15 C LIG 1 -5.446 -0.663 2.930 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.720 1.760 2.870 0.00 0.00 +0.043 C ATOM 17 C LIG 1 -7.046 1.125 2.243 0.00 0.00 +0.043 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 18 ATOM 18 N LIG 1 -2.656 -2.050 -0.490 0.00 0.00 -0.298 N ATOM 19 H LIG 1 -2.891 -2.622 -1.308 0.00 0.00 +0.154 HD BRANCH 18 20 ATOM 20 C LIG 1 -2.496 -2.955 0.610 0.00 0.00 +0.068 A ATOM 21 C LIG 1 -3.195 -4.173 0.596 0.00 0.00 +0.145 A ATOM 22 F LIG 1 -3.915 -4.492 -0.489 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.151 -5.059 1.665 0.00 0.00 +0.054 A ATOM 24 C LIG 1 -2.409 -4.715 2.793 0.00 0.00 +0.016 A ATOM 25 I LIG 1 -2.330 -6.015 4.409 0.00 0.00 -0.044 I ATOM 26 C LIG 1 -1.729 -3.497 2.849 0.00 0.00 +0.016 A ATOM 27 C LIG 1 -1.782 -2.616 1.764 0.00 0.00 +0.027 A ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 1 28 ATOM 28 C LIG 1 1.481 1.696 -1.927 0.00 0.00 +0.078 C BRANCH 28 32 ATOM 29 C LIG 1 5.053 0.962 -0.783 0.00 0.00 +0.083 A ATOM 30 C LIG 1 3.911 1.099 -1.581 0.00 0.00 +0.149 A ATOM 31 F LIG 1 3.996 0.780 -2.883 0.00 0.00 -0.203 F ATOM 32 C LIG 1 2.710 1.581 -1.054 0.00 0.00 -0.006 A ATOM 33 C LIG 1 2.675 1.946 0.301 0.00 0.00 +0.007 A ATOM 34 C LIG 1 3.820 1.835 1.097 0.00 0.00 +0.002 A ATOM 35 C LIG 1 5.008 1.343 0.554 0.00 0.00 +0.027 A BRANCH 29 36 ATOM 36 N LIG 1 6.260 0.465 -1.367 0.00 0.00 -0.218 N ATOM 37 H LIG 1 6.122 -0.139 -2.178 0.00 0.00 +0.173 HD BRANCH 36 38 ATOM 38 S LIG 1 7.547 1.524 -1.590 0.00 0.00 +0.043 S ATOM 39 O LIG 1 7.838 2.192 -0.342 0.00 0.00 -0.155 OA ATOM 40 O LIG 1 8.561 0.762 -2.289 0.00 0.00 -0.155 OA BRANCH 38 42 ATOM 41 C LIG 1 7.919 3.739 -3.151 0.00 0.00 +0.030 C ATOM 42 C LIG 1 6.871 2.723 -2.737 0.00 0.00 +0.185 C ENDBRANCH 38 42 ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 10