REMARK Name = BDB030380 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.515 0.257 1.791 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -2.258 1.387 1.449 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -2.062 2.535 2.116 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -3.204 1.353 0.424 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -3.834 2.500 0.123 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -3.463 0.181 -0.303 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -2.720 -0.972 0.053 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -1.756 -0.928 1.082 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.932 -2.249 -0.686 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -3.303 -2.261 -1.854 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -2.734 -3.418 -0.004 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -2.994 -4.265 -0.495 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -2.701 -3.461 1.005 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -4.454 0.102 -1.307 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -4.266 -0.635 -2.002 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.674 0.765 -1.533 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -6.229 0.746 -2.825 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -5.601 0.069 -3.800 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -7.416 1.404 -3.136 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -8.078 2.109 -2.138 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -9.850 3.101 -2.572 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -7.557 2.150 -0.846 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -6.361 1.482 -0.549 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 -0.498 0.322 2.906 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 2.937 0.241 1.226 0.00 0.00 +0.083 A ATOM 26 C LIG 1 1.653 0.637 1.619 0.00 0.00 +0.149 A ATOM 27 F LIG 1 1.147 1.777 1.121 0.00 0.00 -0.203 F ATOM 28 C LIG 1 0.890 -0.121 2.515 0.00 0.00 -0.006 A ATOM 29 C LIG 1 1.451 -1.290 3.045 0.00 0.00 +0.007 A ATOM 30 C LIG 1 2.743 -1.679 2.684 0.00 0.00 +0.002 A ATOM 31 C LIG 1 3.489 -0.910 1.786 0.00 0.00 +0.027 A BRANCH 25 32 ATOM 32 N LIG 1 3.675 1.108 0.351 0.00 0.00 -0.218 N ATOM 33 H LIG 1 3.144 1.933 0.051 0.00 0.00 +0.173 HD BRANCH 32 34 ATOM 34 S LIG 1 4.489 0.459 -0.982 0.00 0.00 +0.045 S ATOM 35 O LIG 1 4.132 -0.931 -1.146 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 4.293 1.425 -2.043 0.00 0.00 -0.155 OA BRANCH 34 37 ATOM 37 C LIG 1 6.181 0.609 -0.427 0.00 0.00 +0.216 C BRANCH 37 38 ATOM 38 C LIG 1 7.147 0.149 -1.505 0.00 0.00 +0.184 C BRANCH 38 40 ATOM 39 C LIG 1 8.528 -1.499 -0.477 0.00 0.00 +0.194 C ATOM 40 O LIG 1 7.455 -1.241 -1.373 0.00 0.00 -0.381 OA ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 10