REMARK Name = BDB030423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.278 -1.834 -1.050 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.749 -2.779 -1.127 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.643 -3.789 -2.001 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.887 -2.703 -0.323 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -2.780 -3.701 -0.420 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.069 -1.665 0.599 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.022 -0.704 0.702 0.00 0.00 +0.063 A ATOM 8 C LIG 1 0.136 -0.808 -0.105 0.00 0.00 +0.022 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -1.128 0.411 1.700 0.00 0.00 +0.269 C ATOM 10 N LIG 1 -0.461 1.581 1.391 0.00 0.00 -0.191 N ATOM 11 H LIG 1 -0.181 1.816 0.441 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -1.806 0.246 2.713 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -0.822 2.693 2.188 0.00 0.00 -0.283 OA ATOM 14 C LIG 1 0.224 2.915 3.138 0.00 0.00 +0.226 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 15 ATOM 15 N LIG 1 -3.243 -1.526 1.373 0.00 0.00 -0.309 N ATOM 16 H LIG 1 -3.101 -0.947 2.215 0.00 0.00 +0.152 HD BRANCH 15 17 ATOM 17 C LIG 1 -4.588 -1.905 1.218 0.00 0.00 +0.067 A ATOM 18 C LIG 1 -5.425 -1.906 2.351 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -4.923 -1.510 3.538 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -6.763 -2.293 2.293 0.00 0.00 +0.055 A ATOM 21 C LIG 1 -7.291 -2.709 1.076 0.00 0.00 +0.021 A ATOM 22 BR LIG 1 -9.102 -3.246 0.966 0.00 0.00 -0.050 Br ATOM 23 C LIG 1 -6.492 -2.724 -0.066 0.00 0.00 +0.017 A ATOM 24 C LIG 1 -5.149 -2.321 0.008 0.00 0.00 +0.027 A ENDBRANCH 15 17 ENDBRANCH 6 15 BRANCH 1 25 ATOM 25 C LIG 1 1.504 -2.042 -1.917 0.00 0.00 +0.076 C BRANCH 25 29 ATOM 26 C LIG 1 4.093 0.691 -1.389 0.00 0.00 +0.175 A ATOM 27 C LIG 1 3.359 -0.483 -1.206 0.00 0.00 +0.168 A ATOM 28 F LIG 1 3.544 -1.240 -0.103 0.00 0.00 -0.202 F ATOM 29 C LIG 1 2.382 -0.831 -2.143 0.00 0.00 -0.003 A ATOM 30 C LIG 1 2.220 0.005 -3.261 0.00 0.00 +0.026 A ATOM 31 C LIG 1 3.019 1.145 -3.373 0.00 0.00 +0.113 A ATOM 32 N LIG 1 3.936 1.526 -2.445 0.00 0.00 -0.236 NA BRANCH 26 33 ATOM 33 N LIG 1 4.905 1.192 -0.330 0.00 0.00 -0.187 N ATOM 34 H LIG 1 5.173 0.446 0.316 0.00 0.00 +0.176 HD BRANCH 33 35 ATOM 35 S LIG 1 4.096 2.356 0.576 0.00 0.00 +0.110 S ATOM 36 O LIG 1 2.686 2.033 0.587 0.00 0.00 -0.138 OA ATOM 37 O LIG 1 4.848 2.526 1.796 0.00 0.00 -0.138 OA BRANCH 35 39 ATOM 38 C LIG 1 5.677 4.223 -0.504 0.00 0.00 +0.129 C ATOM 39 N LIG 1 4.313 3.692 -0.411 0.00 0.00 -0.180 NA ATOM 40 H LIG 1 3.901 3.483 -1.326 0.00 0.00 +0.149 HD ENDBRANCH 35 39 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 9