REMARK Name = BDB026198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.579 1.125 0.011 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.277 -0.234 0.268 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.048 -0.644 0.442 0.00 0.00 +0.037 A ATOM 4 C LIG 1 2.101 0.283 0.363 0.00 0.00 +0.027 A ATOM 5 C LIG 1 1.786 1.626 0.118 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.749 2.559 0.070 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.469 2.047 -0.060 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.051 3.935 -2.927 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -2.744 3.505 -1.487 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -3.938 3.689 -0.619 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -4.182 5.102 -0.318 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.853 2.896 0.639 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.910 1.787 0.572 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.445 2.318 0.951 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -1.934 1.496 -0.168 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.237 2.033 -1.517 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.479 -0.170 0.560 0.00 0.00 +0.043 A ATOM 18 S LIG 1 4.735 0.267 -0.519 0.00 0.00 -0.052 S ATOM 19 C LIG 1 5.888 -0.642 0.404 0.00 0.00 +0.161 A ATOM 20 N LIG 1 5.354 -1.266 1.434 0.00 0.00 -0.233 NA ATOM 21 C LIG 1 4.002 -1.007 1.525 0.00 0.00 +0.129 A BRANCH 19 22 ATOM 22 N LIG 1 7.215 -0.743 0.071 0.00 0.00 -0.305 N ATOM 23 C LIG 1 8.068 -1.421 1.070 0.00 0.00 +0.135 C ATOM 24 C LIG 1 9.444 -1.744 0.474 0.00 0.00 +0.179 C ATOM 25 O LIG 1 10.082 -0.569 -0.048 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 9.273 0.003 -1.085 0.00 0.00 +0.179 C ATOM 27 C LIG 1 7.884 0.407 -0.565 0.00 0.00 +0.135 C ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 28 ATOM 28 N LIG 1 -1.387 -1.102 0.328 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.269 -0.604 0.203 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.396 -2.462 0.503 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.429 -3.205 0.619 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.773 -3.037 0.460 0.00 0.00 +0.062 A ATOM 33 C LIG 1 -3.795 -2.791 1.464 0.00 0.00 +0.036 A ATOM 34 C LIG 1 -5.002 -3.368 1.319 0.00 0.00 +0.080 A ATOM 35 C LIG 1 -5.308 -4.248 0.157 0.00 0.00 +0.252 A ATOM 36 O LIG 1 -6.430 -4.735 0.065 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -4.265 -4.448 -0.742 0.00 0.00 -0.318 N ATOM 38 C LIG 1 -4.470 -5.315 -1.892 0.00 0.00 +0.152 C ATOM 39 C LIG 1 -3.026 -3.850 -0.577 0.00 0.00 +0.102 A BRANCH 33 40 ATOM 40 C LIG 1 -3.476 -1.939 2.653 0.00 0.00 +0.372 C ATOM 41 F LIG 1 -3.361 -0.634 2.290 0.00 0.00 -0.204 F ATOM 42 F LIG 1 -2.297 -2.289 3.228 0.00 0.00 -0.204 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 6