REMARK Name = BDB036438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.712 -1.491 -0.106 0.00 0.00 -0.019 A ATOM 2 C LIG 1 0.877 -1.617 1.018 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.276 -0.839 1.028 0.00 0.00 +0.173 A ATOM 4 C LIG 1 -0.630 0.049 0.030 0.00 0.00 +0.106 A ATOM 5 C LIG 1 -1.864 0.588 0.481 0.00 0.00 +0.192 A ATOM 6 N LIG 1 -2.228 0.061 1.653 0.00 0.00 -0.060 NA ATOM 7 C LIG 1 0.222 0.207 -1.078 0.00 0.00 +0.141 A ATOM 8 O LIG 1 -1.224 -0.827 2.000 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.380 -0.590 -1.138 0.00 0.00 +0.052 A ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -2.610 1.517 -0.229 0.00 0.00 -0.196 N ATOM 11 H LIG 1 -2.305 1.824 -1.149 0.00 0.00 +0.175 HD BRANCH 10 12 ATOM 12 S LIG 1 -3.983 2.274 0.348 0.00 0.00 +0.077 S ATOM 13 O LIG 1 -3.643 2.872 1.620 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -4.455 3.088 -0.755 0.00 0.00 -0.150 OA BRANCH 12 15 ATOM 15 C LIG 1 -5.151 0.953 0.536 0.00 0.00 +0.150 A ATOM 16 C LIG 1 -5.952 0.833 1.669 0.00 0.00 +0.147 A ATOM 17 C LIG 1 -6.863 -0.224 1.761 0.00 0.00 +0.048 A ATOM 18 C LIG 1 -6.953 -1.173 0.741 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -6.145 -1.069 -0.397 0.00 0.00 -0.046 A ATOM 20 C LIG 1 -5.253 0.008 -0.500 0.00 0.00 +0.036 A BRANCH 16 21 ATOM 21 O LIG 1 -5.959 1.782 2.651 0.00 0.00 -0.493 OA ATOM 22 C LIG 1 -5.309 1.304 3.830 0.00 0.00 +0.277 C ENDBRANCH 16 21 BRANCH 19 23 ATOM 23 C LIG 1 -6.262 -2.074 -1.514 0.00 0.00 +0.032 C ATOM 24 C LIG 1 -7.263 -1.634 -2.571 0.00 0.00 +0.009 C ENDBRANCH 19 23 ENDBRANCH 12 15 ENDBRANCH 10 12 ENDBRANCH 5 10 BRANCH 1 25 ATOM 25 C LIG 1 2.986 -2.305 -0.185 0.00 0.00 +0.178 C BRANCH 25 28 ATOM 26 C LIG 1 5.690 -0.355 1.230 0.00 0.00 +0.007 A ATOM 27 C LIG 1 4.828 -0.625 0.185 0.00 0.00 +0.113 A ATOM 28 N LIG 1 4.054 -1.679 0.579 0.00 0.00 -0.267 N ATOM 29 N LIG 1 4.372 -2.138 1.806 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 5.353 -1.324 2.203 0.00 0.00 +0.139 A BRANCH 26 31 ATOM 31 C LIG 1 6.713 0.716 1.324 0.00 0.00 +0.143 C BRANCH 31 33 ATOM 32 C LIG 1 7.659 1.073 -0.919 0.00 0.00 +0.272 C ATOM 33 N LIG 1 7.727 0.481 0.321 0.00 0.00 -0.305 N ATOM 34 H LIG 1 8.319 -0.327 0.449 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 6.798 1.888 -1.236 0.00 0.00 -0.268 OA BRANCH 32 37 ATOM 36 C LIG 1 9.888 0.113 -1.622 0.00 0.00 +0.055 C ATOM 37 C LIG 1 8.683 0.619 -1.905 0.00 0.00 +0.178 C ATOM 38 F LIG 1 8.339 0.807 -3.197 0.00 0.00 -0.201 F ENDBRANCH 32 37 ENDBRANCH 31 33 ENDBRANCH 26 31 ENDBRANCH 25 28 ENDBRANCH 1 25 BRANCH 7 39 ATOM 39 O LIG 1 -0.150 1.090 -2.057 0.00 0.00 -0.433 OA BRANCH 39 40 ATOM 40 C LIG 1 0.924 1.809 -2.652 0.00 0.00 +0.541 C ATOM 41 F LIG 1 0.379 2.877 -3.284 0.00 0.00 -0.166 F ATOM 42 F LIG 1 1.484 1.033 -3.612 0.00 0.00 -0.166 F ENDBRANCH 39 40 ENDBRANCH 7 39 TORSDOF 12