REMARK Name = BDB030334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.026 -0.554 0.477 0.00 0.00 +0.082 A ATOM 2 C LIG 1 -1.720 -0.004 -0.778 0.00 0.00 +0.180 A ATOM 3 F LIG 1 -2.437 1.016 -1.273 0.00 0.00 -0.200 F ATOM 4 C LIG 1 -0.637 -0.460 -1.533 0.00 0.00 +0.164 A ATOM 5 F LIG 1 -0.395 0.100 -2.728 0.00 0.00 -0.202 F ATOM 6 C LIG 1 0.194 -1.481 -1.072 0.00 0.00 -0.004 A ATOM 7 C LIG 1 -0.087 -2.044 0.179 0.00 0.00 +0.021 A ATOM 8 C LIG 1 -1.187 -1.597 0.940 0.00 0.00 +0.061 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 -1.442 -2.223 2.267 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -1.929 -1.589 3.194 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -1.146 -3.553 2.402 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -1.463 -3.978 3.266 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -1.064 -4.161 1.600 0.00 0.00 +0.145 HD ENDBRANCH 8 9 BRANCH 1 14 ATOM 14 N LIG 1 -3.146 -0.160 1.241 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -3.015 -0.300 2.252 0.00 0.00 +0.152 HD BRANCH 14 20 ATOM 16 C LIG 1 -6.928 1.549 0.412 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -6.373 1.631 1.685 0.00 0.00 +0.057 A ATOM 18 C LIG 1 -5.130 1.051 1.926 0.00 0.00 +0.146 A ATOM 19 F LIG 1 -4.613 1.138 3.163 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -4.407 0.377 0.925 0.00 0.00 +0.067 A ATOM 21 C LIG 1 -4.984 0.307 -0.345 0.00 0.00 +0.027 A ATOM 22 C LIG 1 -6.235 0.886 -0.602 0.00 0.00 +0.019 A BRANCH 16 24 ATOM 23 C LIG 1 -9.274 2.635 -0.080 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -8.203 2.139 0.144 0.00 0.00 -0.070 C ENDBRANCH 16 24 ENDBRANCH 14 20 ENDBRANCH 1 14 BRANCH 6 25 ATOM 25 C LIG 1 1.375 -1.940 -1.892 0.00 0.00 +0.076 C BRANCH 25 26 ATOM 26 C LIG 1 2.701 -1.453 -1.370 0.00 0.00 -0.003 A ATOM 27 C LIG 1 3.131 -0.150 -1.617 0.00 0.00 +0.168 A ATOM 28 F LIG 1 2.384 0.690 -2.349 0.00 0.00 -0.202 F ATOM 29 C LIG 1 4.353 0.271 -1.105 0.00 0.00 +0.175 A ATOM 30 N LIG 1 5.178 -0.515 -0.379 0.00 0.00 -0.236 NA ATOM 31 C LIG 1 4.745 -1.775 -0.147 0.00 0.00 +0.113 A ATOM 32 C LIG 1 3.535 -2.281 -0.610 0.00 0.00 +0.026 A BRANCH 29 33 ATOM 33 N LIG 1 4.812 1.598 -1.339 0.00 0.00 -0.187 N ATOM 34 H LIG 1 4.197 2.093 -1.987 0.00 0.00 +0.176 HD BRANCH 33 35 ATOM 35 S LIG 1 4.920 2.530 0.049 0.00 0.00 +0.110 S ATOM 36 O LIG 1 5.200 3.878 -0.381 0.00 0.00 -0.138 OA ATOM 37 O LIG 1 3.793 2.221 0.895 0.00 0.00 -0.138 OA BRANCH 35 38 ATOM 38 N LIG 1 6.297 1.885 0.748 0.00 0.00 -0.180 NA ATOM 39 H LIG 1 6.122 0.892 0.928 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 7.565 2.135 0.060 0.00 0.00 +0.129 C ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 9