REMARK Name = BDB030328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.878 -1.609 -0.812 0.00 0.00 +0.082 A ATOM 2 C LIG 1 1.836 -1.730 0.587 0.00 0.00 +0.180 A ATOM 3 F LIG 1 2.955 -1.615 1.319 0.00 0.00 -0.200 F ATOM 4 C LIG 1 0.651 -2.026 1.260 0.00 0.00 +0.164 A ATOM 5 F LIG 1 0.665 -2.134 2.598 0.00 0.00 -0.202 F ATOM 6 C LIG 1 -0.545 -2.222 0.571 0.00 0.00 -0.004 A ATOM 7 C LIG 1 -0.531 -2.110 -0.825 0.00 0.00 +0.021 A ATOM 8 C LIG 1 0.660 -1.798 -1.512 0.00 0.00 +0.061 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 0.631 -1.699 -2.999 0.00 0.00 +0.243 C ATOM 10 O LIG 1 1.618 -1.958 -3.677 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -0.532 -1.281 -3.585 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -1.273 -0.825 -3.072 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -0.493 -1.116 -4.584 0.00 0.00 +0.145 HD ENDBRANCH 8 9 BRANCH 1 14 ATOM 14 N LIG 1 3.053 -1.259 -1.514 0.00 0.00 -0.309 N ATOM 15 H LIG 1 3.049 -1.573 -2.494 0.00 0.00 +0.152 HD BRANCH 14 20 ATOM 16 C LIG 1 6.506 1.071 -0.672 0.00 0.00 -0.023 A ATOM 17 C LIG 1 6.485 0.154 -1.724 0.00 0.00 +0.048 A ATOM 18 C LIG 1 5.331 -0.586 -1.981 0.00 0.00 +0.145 A ATOM 19 F LIG 1 5.346 -1.452 -3.008 0.00 0.00 -0.204 F ATOM 20 C LIG 1 4.165 -0.453 -1.211 0.00 0.00 +0.067 A ATOM 21 C LIG 1 4.204 0.453 -0.149 0.00 0.00 +0.027 A ATOM 22 C LIG 1 5.359 1.204 0.119 0.00 0.00 +0.010 A BRANCH 16 24 ATOM 23 C LIG 1 7.792 3.059 0.094 0.00 0.00 +0.009 C ATOM 24 C LIG 1 7.743 1.816 -0.403 0.00 0.00 +0.000 C ENDBRANCH 16 24 ENDBRANCH 14 20 ENDBRANCH 1 14 BRANCH 6 25 ATOM 25 C LIG 1 -1.820 -2.528 1.314 0.00 0.00 +0.076 C BRANCH 25 26 ATOM 26 C LIG 1 -2.500 -1.300 1.859 0.00 0.00 -0.003 A ATOM 27 C LIG 1 -3.274 -0.484 1.037 0.00 0.00 +0.168 A ATOM 28 F LIG 1 -3.410 -0.770 -0.267 0.00 0.00 -0.202 F ATOM 29 C LIG 1 -3.883 0.644 1.580 0.00 0.00 +0.175 A ATOM 30 N LIG 1 -3.768 1.010 2.871 0.00 0.00 -0.236 NA ATOM 31 C LIG 1 -3.009 0.213 3.654 0.00 0.00 +0.113 A ATOM 32 C LIG 1 -2.364 -0.932 3.202 0.00 0.00 +0.026 A BRANCH 29 33 ATOM 33 N LIG 1 -4.739 1.481 0.815 0.00 0.00 -0.187 N ATOM 34 H LIG 1 -4.387 1.589 -0.134 0.00 0.00 +0.176 HD BRANCH 33 35 ATOM 35 S LIG 1 -6.278 0.839 0.661 0.00 0.00 +0.110 S ATOM 36 O LIG 1 -6.269 -0.042 -0.481 0.00 0.00 -0.138 OA ATOM 37 O LIG 1 -6.821 0.435 1.933 0.00 0.00 -0.138 OA BRANCH 35 38 ATOM 38 N LIG 1 -7.089 2.226 0.173 0.00 0.00 -0.180 NA ATOM 39 H LIG 1 -7.996 1.947 -0.204 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 -7.223 3.278 1.194 0.00 0.00 +0.129 C ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 9