REMARK Name = BDB059026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.269 -0.485 1.170 0.00 0.00 +0.143 A ATOM 2 C LIG 1 1.350 -1.372 0.993 0.00 0.00 +0.076 A ATOM 3 C LIG 1 1.165 -2.729 1.247 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -0.082 -3.203 1.668 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.175 -2.341 1.819 0.00 0.00 +0.036 A ATOM 6 C LIG 1 -0.978 -0.975 1.581 0.00 0.00 +0.070 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.572 -0.806 0.565 0.00 0.00 -0.278 N ATOM 8 H LIG 1 2.517 0.199 0.450 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 3.789 -1.427 0.347 0.00 0.00 +0.255 C ATOM 10 O LIG 1 3.983 -2.626 0.536 0.00 0.00 -0.269 OA BRANCH 9 11 ATOM 11 C LIG 1 4.841 -0.522 -0.124 0.00 0.00 +0.075 A ATOM 12 S LIG 1 6.468 -1.064 -0.101 0.00 0.00 -0.084 S ATOM 13 C LIG 1 7.089 0.413 -0.737 0.00 0.00 +0.016 A ATOM 14 C LIG 1 6.046 1.294 -0.968 0.00 0.00 +0.016 A ATOM 15 C LIG 1 4.766 0.764 -0.625 0.00 0.00 +0.021 A BRANCH 13 16 ATOM 16 C LIG 1 8.496 0.559 -0.946 0.00 0.00 -0.038 C ATOM 17 C LIG 1 9.613 -0.370 -0.534 0.00 0.00 +0.036 C ATOM 18 C LIG 1 10.869 0.476 -0.720 0.00 0.00 +0.009 C ATOM 19 C LIG 1 10.494 1.552 -1.729 0.00 0.00 +0.028 C ATOM 20 C LIG 1 9.007 1.613 -1.606 0.00 0.00 -0.022 C ENDBRANCH 13 16 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 1 22 ATOM 21 C LIG 1 -0.478 1.782 1.206 0.00 0.00 +0.277 C ATOM 22 O LIG 1 0.549 0.841 0.913 0.00 0.00 -0.493 OA ENDBRANCH 1 22 BRANCH 5 23 ATOM 23 N LIG 1 -2.402 -2.864 2.277 0.00 0.00 -0.297 N ATOM 24 H LIG 1 -2.400 -3.876 2.363 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.720 -2.396 2.036 0.00 0.00 +0.164 A ATOM 26 C LIG 1 -4.754 -2.967 2.754 0.00 0.00 +0.181 A ATOM 27 F LIG 1 -4.548 -3.964 3.626 0.00 0.00 -0.200 F ATOM 28 C LIG 1 -6.008 -2.474 2.525 0.00 0.00 +0.156 A ATOM 29 N LIG 1 -6.262 -1.487 1.644 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 -5.219 -0.974 0.968 0.00 0.00 +0.220 A ATOM 31 N LIG 1 -3.956 -1.401 1.156 0.00 0.00 -0.196 NA BRANCH 30 32 ATOM 32 N LIG 1 -5.448 0.038 0.061 0.00 0.00 -0.297 N ATOM 33 C LIG 1 -4.361 0.431 -0.832 0.00 0.00 +0.126 C ATOM 34 C LIG 1 -4.672 1.782 -1.539 0.00 0.00 +0.068 C ATOM 35 C LIG 1 -4.502 2.956 -0.570 0.00 0.00 +0.025 C ATOM 36 N LIG 1 -6.012 1.905 -2.151 0.00 0.00 -0.308 NA ATOM 37 H LIG 1 -5.923 2.027 -3.159 0.00 0.00 +0.123 HD ATOM 38 C LIG 1 -6.866 0.736 -1.872 0.00 0.00 +0.068 C ATOM 39 C LIG 1 -8.298 1.073 -2.284 0.00 0.00 +0.025 C ATOM 40 C LIG 1 -6.823 0.273 -0.390 0.00 0.00 +0.126 C ENDBRANCH 30 32 ENDBRANCH 23 25 ENDBRANCH 5 23 TORSDOF 7