REMARK Name = BDB030339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.038 0.221 2.340 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -0.230 -0.923 1.565 0.00 0.00 +0.164 A ATOM 3 F LIG 1 0.834 -1.620 1.135 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.509 -1.357 1.225 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -1.614 -2.490 0.513 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.660 -0.665 1.639 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -2.472 0.450 2.494 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -1.172 0.900 2.810 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.652 1.176 3.053 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -4.762 1.096 2.545 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -3.474 1.893 4.205 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -2.715 1.692 4.839 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -4.330 2.235 4.629 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -3.958 -1.083 1.254 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -4.701 -0.545 1.724 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.449 -1.540 0.005 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -5.748 -2.077 -0.050 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -6.489 -2.131 1.069 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -6.302 -2.564 -1.232 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -5.549 -2.520 -2.399 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -6.356 -3.226 -4.176 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -4.256 -2.000 -2.380 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -3.711 -1.516 -1.182 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 1.354 0.727 2.630 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 2.821 2.272 -0.505 0.00 0.00 +0.175 A ATOM 26 C LIG 1 2.445 1.317 0.434 0.00 0.00 +0.168 A ATOM 27 F LIG 1 2.669 0.012 0.228 0.00 0.00 -0.202 F ATOM 28 C LIG 1 1.838 1.735 1.619 0.00 0.00 -0.003 A ATOM 29 C LIG 1 1.663 3.110 1.816 0.00 0.00 +0.026 A ATOM 30 C LIG 1 2.110 3.990 0.837 0.00 0.00 +0.113 A ATOM 31 N LIG 1 2.696 3.603 -0.316 0.00 0.00 -0.236 NA BRANCH 25 32 ATOM 32 N LIG 1 3.446 1.992 -1.744 0.00 0.00 -0.187 N ATOM 33 H LIG 1 3.592 2.883 -2.219 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 2.604 0.985 -2.779 0.00 0.00 +0.111 S ATOM 35 O LIG 1 3.087 1.258 -4.112 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 1.197 1.029 -2.457 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 3.165 -0.512 -2.318 0.00 0.00 -0.175 NA ATOM 38 H LIG 1 2.762 -0.837 -1.437 0.00 0.00 +0.150 HD BRANCH 37 40 ATOM 39 C LIG 1 5.432 -0.709 -1.392 0.00 0.00 +0.025 C ATOM 40 C LIG 1 4.544 -0.924 -2.612 0.00 0.00 +0.072 C ATOM 41 C LIG 1 4.512 -2.401 -2.995 0.00 0.00 +0.025 C ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 9