REMARK Name = BDB017749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.526 -3.314 2.408 0.00 0.00 +0.154 C ATOM 2 N LIG 1 2.407 -2.098 1.653 0.00 0.00 -0.295 N ATOM 3 C LIG 1 1.211 -1.422 1.392 0.00 0.00 +0.073 A ATOM 4 C LIG 1 1.508 -0.282 0.633 0.00 0.00 +0.079 A ATOM 5 C LIG 1 0.500 0.580 0.236 0.00 0.00 +0.060 A ATOM 6 C LIG 1 -0.813 0.258 0.617 0.00 0.00 +0.142 A ATOM 7 C LIG 1 -1.093 -0.888 1.374 0.00 0.00 +0.152 A ATOM 8 F LIG 1 -2.349 -1.193 1.725 0.00 0.00 -0.203 F ATOM 9 N LIG 1 2.903 -0.262 0.427 0.00 0.00 -0.237 N ATOM 10 C LIG 1 -0.074 -1.749 1.774 0.00 0.00 +0.068 A ATOM 11 C LIG 1 3.484 -1.393 1.060 0.00 0.00 +0.336 A ATOM 12 O LIG 1 4.653 -1.742 1.116 0.00 0.00 -0.246 OA ENDROOT BRANCH 9 13 ATOM 13 C LIG 1 3.559 0.714 -0.291 0.00 0.00 +0.205 A ATOM 14 S LIG 1 5.263 0.677 -0.478 0.00 0.00 -0.027 S ATOM 15 C LIG 1 5.143 2.117 -1.402 0.00 0.00 +0.169 A ATOM 16 N LIG 1 3.908 2.555 -1.540 0.00 0.00 -0.139 NA ATOM 17 N LIG 1 2.999 1.744 -0.897 0.00 0.00 -0.122 NA BRANCH 15 18 ATOM 18 C LIG 1 6.354 2.765 -1.973 0.00 0.00 +0.398 C ATOM 19 F LIG 1 7.256 3.092 -1.007 0.00 0.00 -0.202 F ATOM 20 F LIG 1 7.007 1.941 -2.839 0.00 0.00 -0.202 F ENDBRANCH 15 18 ENDBRANCH 9 13 BRANCH 6 21 ATOM 21 S LIG 1 -2.153 1.316 0.169 0.00 0.00 +0.062 S ATOM 22 O LIG 1 -2.862 1.647 1.380 0.00 0.00 -0.153 OA ATOM 23 O LIG 1 -1.622 2.351 -0.695 0.00 0.00 -0.153 OA BRANCH 21 24 ATOM 24 N LIG 1 -3.034 0.317 -0.876 0.00 0.00 -0.181 NA ATOM 25 H LIG 1 -2.803 0.646 -1.820 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 -4.509 0.092 -0.750 0.00 0.00 +0.068 C ATOM 27 C LIG 1 -5.439 1.193 -0.299 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -5.221 -0.015 0.575 0.00 0.00 +0.028 C BRANCH 26 29 ATOM 29 C LIG 1 -5.010 -0.846 -1.846 0.00 0.00 +0.237 C ATOM 30 F LIG 1 -6.365 -0.974 -1.790 0.00 0.00 -0.247 F ENDBRANCH 26 29 ENDBRANCH 24 26 ENDBRANCH 21 24 ENDBRANCH 6 21 TORSDOF 6