REMARK Name = BDB030415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.487 0.005 1.528 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -1.011 -1.096 0.849 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.266 -2.204 0.713 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -2.293 -1.069 0.300 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -2.697 -2.150 -0.386 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -3.119 0.061 0.407 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -2.591 1.175 1.107 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -1.290 1.146 1.650 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.403 2.416 1.247 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -4.218 2.748 0.396 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -3.229 3.158 2.383 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -3.885 3.920 2.511 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -2.808 2.773 3.217 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -4.439 0.102 -0.092 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -4.756 1.055 -0.318 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.432 -0.870 -0.313 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -6.482 -0.578 -1.202 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -6.529 0.628 -1.790 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -7.487 -1.496 -1.495 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -7.453 -2.749 -0.893 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -8.937 -4.140 -1.311 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -6.426 -3.073 -0.007 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -5.423 -2.137 0.277 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 0.913 -0.033 2.089 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 3.244 1.394 -0.584 0.00 0.00 +0.083 A ATOM 26 C LIG 1 2.353 0.559 0.100 0.00 0.00 +0.149 A ATOM 27 F LIG 1 1.956 -0.583 -0.485 0.00 0.00 -0.203 F ATOM 28 C LIG 1 1.878 0.882 1.376 0.00 0.00 -0.006 A ATOM 29 C LIG 1 2.313 2.076 1.967 0.00 0.00 +0.007 A ATOM 30 C LIG 1 3.196 2.920 1.288 0.00 0.00 +0.002 A ATOM 31 C LIG 1 3.658 2.581 0.014 0.00 0.00 +0.027 A BRANCH 25 32 ATOM 32 N LIG 1 3.704 1.014 -1.884 0.00 0.00 -0.218 N ATOM 33 H LIG 1 3.109 0.349 -2.384 0.00 0.00 +0.173 HD BRANCH 32 34 ATOM 34 S LIG 1 5.344 0.713 -2.127 0.00 0.00 +0.046 S ATOM 35 O LIG 1 5.476 0.348 -3.522 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 6.109 1.810 -1.574 0.00 0.00 -0.155 OA BRANCH 34 38 ATOM 37 C LIG 1 7.147 -1.077 -1.119 0.00 0.00 +0.033 C ATOM 38 C LIG 1 5.651 -0.767 -1.128 0.00 0.00 +0.145 C ATOM 39 C LIG 1 4.866 -1.968 -1.643 0.00 0.00 +0.033 C ENDBRANCH 34 38 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 8