REMARK Name = BDB007354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.081 0.138 1.091 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -2.773 0.494 -0.260 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.973 1.409 -0.047 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -5.103 0.828 -0.623 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -6.345 1.425 -0.607 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -6.445 2.660 0.033 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.327 3.256 0.642 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -7.966 3.465 0.088 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.777 -0.400 -1.172 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -5.414 -1.025 -1.646 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -4.078 2.626 0.610 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -3.435 -0.701 -0.996 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -2.893 -1.725 -1.376 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -1.635 1.072 -1.127 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.731 1.753 -0.095 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.887 1.006 1.179 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.039 0.479 1.374 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -2.044 1.909 -2.333 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -2.264 1.270 -3.565 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -2.084 -0.057 -3.650 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -2.660 1.980 -4.700 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -2.930 1.169 -6.195 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -2.842 3.358 -4.628 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -2.626 4.016 -3.419 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -2.230 3.300 -2.283 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 0.747 1.768 -0.528 0.00 0.00 +0.231 C ATOM 27 N LIG 1 1.348 0.524 -0.595 0.00 0.00 -0.311 N ATOM 28 H LIG 1 0.806 -0.301 -0.371 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.335 2.813 -0.795 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 2.756 0.368 -0.940 0.00 0.00 +0.073 C ATOM 31 C LIG 1 2.999 -1.032 -1.525 0.00 0.00 +0.024 C ATOM 32 C LIG 1 4.457 -1.452 -1.389 0.00 0.00 +0.022 C ATOM 33 C LIG 1 4.891 -1.542 0.083 0.00 0.00 +0.076 C ATOM 34 C LIG 1 4.084 -0.605 0.998 0.00 0.00 +0.022 C ATOM 35 C LIG 1 3.658 0.670 0.273 0.00 0.00 +0.024 C BRANCH 33 36 ATOM 36 N LIG 1 6.316 -1.187 0.198 0.00 0.00 -0.192 NA ATOM 37 H LIG 1 6.614 -0.277 -0.159 0.00 0.00 +0.148 HD BRANCH 36 38 ATOM 38 S LIG 1 7.489 -2.367 -0.011 0.00 0.00 +0.027 S ATOM 39 O LIG 1 6.969 -3.380 -0.900 0.00 0.00 -0.158 OA ATOM 40 O LIG 1 8.713 -1.653 -0.299 0.00 0.00 -0.158 OA ATOM 41 C LIG 1 7.612 -3.038 1.633 0.00 0.00 +0.214 C ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 42 ATOM 42 C LIG 1 -1.721 -1.354 1.305 0.00 0.00 +0.026 C BRANCH 42 44 ATOM 43 C LIG 1 0.097 -1.250 3.150 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -1.259 -1.829 2.721 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -1.113 -3.367 2.665 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -2.311 -1.487 3.791 0.00 0.00 +0.010 C ENDBRANCH 42 44 ENDBRANCH 1 42 TORSDOF 7