REMARK Name = BDB030394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.294 -1.300 -2.264 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -2.390 -0.884 -3.021 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -2.244 -0.660 -4.336 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -3.635 -0.681 -2.430 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -4.661 -0.266 -3.193 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -3.848 -0.888 -1.057 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -2.750 -1.338 -0.302 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -1.483 -1.520 -0.892 0.00 0.00 +0.022 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.857 -1.687 1.131 0.00 0.00 +0.269 C ATOM 10 N LIG 1 -3.691 -2.716 1.501 0.00 0.00 -0.191 N ATOM 11 H LIG 1 -3.493 -3.070 2.432 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -2.183 -1.070 1.954 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -3.920 -3.713 0.522 0.00 0.00 -0.283 OA ATOM 14 C LIG 1 -5.317 -3.999 0.501 0.00 0.00 +0.226 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 15 ATOM 15 N LIG 1 -5.118 -0.571 -0.525 0.00 0.00 -0.309 N ATOM 16 H LIG 1 -5.854 -0.598 -1.234 0.00 0.00 +0.152 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.473 0.327 0.508 0.00 0.00 +0.067 A ATOM 18 C LIG 1 -6.823 0.406 0.895 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -7.736 -0.326 0.234 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -7.254 1.225 1.935 0.00 0.00 +0.054 A ATOM 21 C LIG 1 -6.317 1.985 2.627 0.00 0.00 +0.016 A ATOM 22 I LIG 1 -6.925 3.207 4.192 0.00 0.00 -0.044 I ATOM 23 C LIG 1 -4.969 1.925 2.274 0.00 0.00 +0.016 A ATOM 24 C LIG 1 -4.551 1.098 1.223 0.00 0.00 +0.027 A ENDBRANCH 15 17 ENDBRANCH 6 15 BRANCH 1 25 ATOM 25 C LIG 1 0.055 -1.496 -2.906 0.00 0.00 +0.076 C BRANCH 25 29 ATOM 26 C LIG 1 2.990 0.535 -1.550 0.00 0.00 +0.083 A ATOM 27 C LIG 1 2.093 -0.511 -1.787 0.00 0.00 +0.149 A ATOM 28 F LIG 1 2.295 -1.690 -1.175 0.00 0.00 -0.203 F ATOM 29 C LIG 1 1.012 -0.358 -2.659 0.00 0.00 -0.006 A ATOM 30 C LIG 1 0.836 0.882 -3.291 0.00 0.00 +0.007 A ATOM 31 C LIG 1 1.724 1.936 -3.048 0.00 0.00 +0.002 A ATOM 32 C LIG 1 2.800 1.764 -2.176 0.00 0.00 +0.027 A BRANCH 26 33 ATOM 33 N LIG 1 4.081 0.345 -0.628 0.00 0.00 -0.217 N ATOM 34 H LIG 1 4.232 -0.657 -0.471 0.00 0.00 +0.173 HD BRANCH 33 35 ATOM 35 S LIG 1 3.820 1.055 0.906 0.00 0.00 +0.051 S ATOM 36 O LIG 1 2.811 0.249 1.560 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 3.653 2.482 0.733 0.00 0.00 -0.155 OA BRANCH 35 38 ATOM 38 C LIG 1 5.380 0.823 1.796 0.00 0.00 +0.130 C ATOM 39 C LIG 1 5.262 0.423 3.245 0.00 0.00 +0.036 C ATOM 40 C LIG 1 5.663 -0.603 2.210 0.00 0.00 +0.036 C BRANCH 38 41 ATOM 41 C LIG 1 6.422 1.766 1.303 0.00 0.00 +0.190 C BRANCH 41 43 ATOM 42 C LIG 1 8.690 2.393 1.497 0.00 0.00 +0.194 C ATOM 43 O LIG 1 7.694 1.458 1.889 0.00 0.00 -0.381 OA ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 11