REMARK Name = BDB059606 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.606 1.434 -1.518 0.00 0.00 +0.040 A ATOM 2 C LIG 1 -2.184 1.395 -0.237 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -1.783 0.432 0.688 0.00 0.00 +0.109 A ATOM 4 C LIG 1 -0.798 -0.498 0.358 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -0.194 -0.472 -0.912 0.00 0.00 +0.050 A ATOM 6 C LIG 1 -0.604 0.500 -1.840 0.00 0.00 +0.037 A ENDROOT BRANCH 3 7 ATOM 7 S LIG 1 -1.120 -1.741 3.306 0.00 0.00 +0.312 S ATOM 8 F LIG 1 1.022 2.576 0.373 0.00 0.00 -0.093 F ATOM 9 F LIG 1 0.262 0.353 3.499 0.00 0.00 -0.093 F ATOM 10 F LIG 1 -3.373 -1.577 -1.863 0.00 0.00 -0.093 F ATOM 11 F LIG 1 -2.150 -2.916 -2.034 0.00 0.00 -0.093 F ATOM 12 F LIG 1 0.259 0.340 3.506 0.00 0.00 -0.093 F ENDBRANCH 3 7 BRANCH 1 16 ATOM 13 C LIG 1 -3.677 4.164 -3.346 0.00 0.00 +0.128 C ATOM 14 N LIG 1 -3.315 3.064 -2.461 0.00 0.00 -0.314 N ATOM 15 H LIG 1 -4.045 2.695 -1.812 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 -2.016 2.454 -2.513 0.00 0.00 +0.244 C ATOM 17 O LIG 1 -1.214 2.779 -3.432 0.00 0.00 -0.270 OA ENDBRANCH 1 16 BRANCH 5 18 ATOM 18 N LIG 1 0.830 -1.411 -1.289 0.00 0.00 -0.216 N ATOM 19 H LIG 1 1.241 -1.356 -2.247 0.00 0.00 +0.174 HD BRANCH 18 20 ATOM 20 S LIG 1 1.460 -2.640 -0.236 0.00 0.00 +0.076 S ATOM 21 O LIG 1 2.474 -3.454 -0.988 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 0.332 -3.538 0.191 0.00 0.00 -0.150 OA BRANCH 20 23 ATOM 23 C LIG 1 2.246 -1.907 1.165 0.00 0.00 +0.151 A ATOM 24 C LIG 1 2.394 -2.622 2.368 0.00 0.00 +0.143 A ATOM 25 C LIG 1 3.025 -2.017 3.465 0.00 0.00 +0.048 A ATOM 26 C LIG 1 3.516 -0.713 3.364 0.00 0.00 +0.019 A ATOM 27 C LIG 1 3.382 -0.006 2.167 0.00 0.00 +0.020 A ATOM 28 BR LIG 1 4.058 1.775 2.030 0.00 0.00 -0.050 Br ATOM 29 C LIG 1 2.751 -0.601 1.070 0.00 0.00 +0.047 A BRANCH 24 30 ATOM 30 O LIG 1 1.920 -3.929 2.473 0.00 0.00 -0.505 OA ATOM 31 H LIG 1 2.017 -4.462 3.330 0.00 0.00 +0.292 HD ENDBRANCH 24 30 ENDBRANCH 20 23 ENDBRANCH 18 20 ENDBRANCH 5 18 TORSDOF 6