REMARK Name = BDB059612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.464 -1.997 -0.448 0.00 0.00 +0.137 A ATOM 2 C LIG 1 -2.856 -0.664 -0.263 0.00 0.00 +0.144 A ATOM 3 F LIG 1 -4.125 -0.376 0.067 0.00 0.00 -0.204 F ATOM 4 C LIG 1 -1.963 0.417 -0.416 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.640 0.116 -0.773 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.233 -1.202 -0.963 0.00 0.00 +0.091 A ATOM 7 C LIG 1 -1.138 -2.259 -0.806 0.00 0.00 +0.156 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -2.425 1.845 -0.234 0.00 0.00 +0.022 C ATOM 9 C LIG 1 -2.904 2.307 1.123 0.00 0.00 +0.009 C ATOM 10 C LIG 1 -1.611 2.828 0.575 0.00 0.00 +0.009 C ENDBRANCH 4 8 BRANCH 1 12 ATOM 11 O LIG 1 -4.672 -2.920 -0.057 0.00 0.00 -0.245 OA ATOM 12 C LIG 1 -3.482 -3.056 -0.263 0.00 0.00 +0.343 C BRANCH 12 13 ATOM 13 O LIG 1 -2.953 -4.298 -0.341 0.00 0.00 -0.477 OA ATOM 14 H LIG 1 -3.736 -4.873 -0.176 0.00 0.00 +0.295 HD ENDBRANCH 12 13 ENDBRANCH 1 12 BRANCH 6 15 ATOM 15 N LIG 1 1.139 -1.498 -1.245 0.00 0.00 -0.213 N ATOM 16 H LIG 1 1.252 -2.361 -1.786 0.00 0.00 +0.174 HD BRANCH 15 17 ATOM 17 S LIG 1 2.161 -1.643 0.111 0.00 0.00 +0.076 S ATOM 18 O LIG 1 1.398 -2.032 1.276 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 3.271 -2.464 -0.337 0.00 0.00 -0.150 OA BRANCH 17 20 ATOM 20 C LIG 1 2.798 0.007 0.287 0.00 0.00 +0.151 A ATOM 21 C LIG 1 2.293 0.913 1.222 0.00 0.00 +0.143 A ATOM 22 C LIG 1 2.869 2.180 1.349 0.00 0.00 +0.048 A ATOM 23 C LIG 1 3.954 2.540 0.547 0.00 0.00 +0.019 A ATOM 24 C LIG 1 4.460 1.632 -0.381 0.00 0.00 +0.020 A ATOM 25 BR LIG 1 5.929 2.121 -1.465 0.00 0.00 -0.050 Br ATOM 26 C LIG 1 3.893 0.367 -0.513 0.00 0.00 +0.047 A BRANCH 21 27 ATOM 27 O LIG 1 1.218 0.608 1.998 0.00 0.00 -0.505 OA ATOM 28 H LIG 1 1.152 1.229 2.743 0.00 0.00 +0.292 HD ENDBRANCH 21 27 ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 6 15 BRANCH 7 29 ATOM 29 O LIG 1 -0.646 -3.521 -1.043 0.00 0.00 -0.504 OA ATOM 30 H LIG 1 -1.336 -4.164 -0.772 0.00 0.00 +0.292 HD ENDBRANCH 7 29 TORSDOF 8