REMARK Name = BDB030335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.422 -0.138 2.333 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -1.721 0.365 2.372 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -2.041 1.296 3.283 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -2.694 -0.075 1.473 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -3.936 0.420 1.607 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.407 -1.022 0.476 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.083 -1.515 0.423 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -0.117 -1.099 1.359 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -0.685 -2.484 -0.634 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -1.482 -3.301 -1.079 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 0.591 -2.395 -1.120 0.00 0.00 -0.325 N ATOM 12 H LIG 1 0.802 -2.972 -1.923 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 1.180 -1.577 -0.997 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -3.361 -1.438 -0.478 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -3.151 -2.361 -0.883 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.394 -0.770 -1.162 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -5.361 -1.535 -1.837 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -5.256 -2.875 -1.843 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -6.436 -0.957 -2.507 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -6.563 0.425 -2.505 0.00 0.00 +0.021 A ATOM 21 BR LIG 1 -8.015 1.238 -3.399 0.00 0.00 -0.050 Br ATOM 22 C LIG 1 -5.626 1.216 -1.842 0.00 0.00 +0.017 A ATOM 23 C LIG 1 -4.550 0.619 -1.173 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 0.643 0.394 3.264 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 3.432 1.591 1.019 0.00 0.00 +0.175 A ATOM 26 C LIG 1 2.703 0.775 1.873 0.00 0.00 +0.168 A ATOM 27 F LIG 1 2.980 -0.527 2.012 0.00 0.00 -0.202 F ATOM 28 C LIG 1 1.597 1.309 2.535 0.00 0.00 -0.003 A ATOM 29 C LIG 1 1.333 2.674 2.390 0.00 0.00 +0.026 A ATOM 30 C LIG 1 2.174 3.430 1.585 0.00 0.00 +0.113 A ATOM 31 N LIG 1 3.218 2.919 0.893 0.00 0.00 -0.236 NA BRANCH 25 32 ATOM 32 N LIG 1 4.521 1.184 0.199 0.00 0.00 -0.187 N ATOM 33 H LIG 1 4.630 1.927 -0.487 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 4.306 -0.273 -0.585 0.00 0.00 +0.110 S ATOM 35 O LIG 1 4.726 -1.367 0.253 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 3.023 -0.282 -1.249 0.00 0.00 -0.138 OA BRANCH 34 38 ATOM 37 C LIG 1 6.878 -0.117 -1.314 0.00 0.00 +0.129 C ATOM 38 N LIG 1 5.478 -0.093 -1.774 0.00 0.00 -0.180 NA ATOM 39 H LIG 1 5.314 -0.797 -2.497 0.00 0.00 +0.149 HD ENDBRANCH 34 38 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 8