REMARK Name = BDB030417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.794 -0.907 -0.249 0.00 0.00 +0.063 A ATOM 2 C LIG 1 -1.952 -1.390 0.426 0.00 0.00 +0.082 A ATOM 3 C LIG 1 -1.780 -1.895 1.730 0.00 0.00 +0.180 A ATOM 4 F LIG 1 -2.806 -2.458 2.390 0.00 0.00 -0.200 F ATOM 5 C LIG 1 -0.543 -1.869 2.371 0.00 0.00 +0.164 A ATOM 6 F LIG 1 -0.444 -2.351 3.619 0.00 0.00 -0.202 F ATOM 7 C LIG 1 0.587 -1.347 1.743 0.00 0.00 -0.004 A ATOM 8 C LIG 1 0.452 -0.912 0.412 0.00 0.00 +0.022 A ENDROOT BRANCH 1 11 ATOM 9 N LIG 1 0.115 0.382 -2.169 0.00 0.00 -0.191 N ATOM 10 H LIG 1 1.064 0.398 -1.800 0.00 0.00 +0.183 HD ATOM 11 C LIG 1 -0.906 -0.408 -1.667 0.00 0.00 +0.269 C ATOM 12 O LIG 1 -1.909 -0.705 -2.323 0.00 0.00 -0.268 OA BRANCH 9 14 ATOM 13 C LIG 1 -0.417 1.894 -3.828 0.00 0.00 +0.226 C ATOM 14 O LIG 1 0.053 0.572 -3.575 0.00 0.00 -0.283 OA ENDBRANCH 9 14 ENDBRANCH 1 11 BRANCH 2 15 ATOM 15 N LIG 1 -3.224 -1.318 -0.189 0.00 0.00 -0.309 N ATOM 16 H LIG 1 -3.166 -1.221 -1.216 0.00 0.00 +0.152 HD BRANCH 15 17 ATOM 17 C LIG 1 -4.537 -1.144 0.288 0.00 0.00 +0.067 A ATOM 18 C LIG 1 -5.612 -1.439 -0.570 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -5.358 -1.835 -1.829 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -6.942 -1.338 -0.164 0.00 0.00 +0.054 A ATOM 21 C LIG 1 -7.222 -0.934 1.136 0.00 0.00 +0.016 A ATOM 22 I LIG 1 -9.191 -0.781 1.773 0.00 0.00 -0.044 I ATOM 23 C LIG 1 -6.183 -0.630 2.013 0.00 0.00 +0.016 A ATOM 24 C LIG 1 -4.851 -0.738 1.588 0.00 0.00 +0.027 A ENDBRANCH 15 17 ENDBRANCH 2 15 BRANCH 7 25 ATOM 25 C LIG 1 1.911 -1.336 2.484 0.00 0.00 +0.076 C BRANCH 25 26 ATOM 26 C LIG 1 2.804 -0.169 2.137 0.00 0.00 -0.006 A ATOM 27 C LIG 1 3.746 -0.290 1.113 0.00 0.00 +0.149 A ATOM 28 F LIG 1 3.895 -1.469 0.487 0.00 0.00 -0.203 F ATOM 29 C LIG 1 4.459 0.821 0.654 0.00 0.00 +0.083 A ATOM 30 C LIG 1 4.263 2.066 1.245 0.00 0.00 +0.027 A ATOM 31 C LIG 1 3.361 2.192 2.304 0.00 0.00 +0.002 A ATOM 32 C LIG 1 2.624 1.084 2.739 0.00 0.00 +0.007 A BRANCH 29 33 ATOM 33 N LIG 1 5.247 0.717 -0.542 0.00 0.00 -0.218 N ATOM 34 H LIG 1 5.784 -0.160 -0.576 0.00 0.00 +0.173 HD BRANCH 33 35 ATOM 35 S LIG 1 4.333 0.758 -1.987 0.00 0.00 +0.040 S ATOM 36 O LIG 1 2.916 0.843 -1.683 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 4.866 -0.307 -2.812 0.00 0.00 -0.155 OA ATOM 38 C LIG 1 4.862 2.311 -2.673 0.00 0.00 +0.218 C ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 25 26 ENDBRANCH 7 25 TORSDOF 8