REMARK Name = BDB030342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.559 -1.428 0.224 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -2.709 -1.971 0.796 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -2.593 -2.969 1.688 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -3.981 -1.508 0.456 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -5.032 -2.139 1.003 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -4.163 -0.466 -0.468 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -2.990 0.100 -1.034 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -1.709 -0.388 -0.702 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.104 1.202 -2.031 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -4.072 1.294 -2.775 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -2.098 2.130 -2.065 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -1.439 2.245 -1.308 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -2.260 2.932 -2.661 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -5.431 0.064 -0.802 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -5.451 0.487 -1.742 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -6.693 0.066 -0.181 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -7.843 0.192 -0.981 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -7.706 0.337 -2.309 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -9.130 0.168 -0.446 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -9.287 0.015 0.925 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -11.193 -0.032 1.752 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -8.169 -0.107 1.749 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -6.882 -0.082 1.195 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 -0.196 -1.969 0.581 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 2.562 0.402 1.637 0.00 0.00 +0.175 A ATOM 26 C LIG 1 1.801 -0.452 0.846 0.00 0.00 +0.168 A ATOM 27 F LIG 1 2.153 -0.710 -0.424 0.00 0.00 -0.202 F ATOM 28 C LIG 1 0.642 -1.009 1.384 0.00 0.00 -0.003 A ATOM 29 C LIG 1 0.297 -0.665 2.698 0.00 0.00 +0.026 A ATOM 30 C LIG 1 1.107 0.223 3.396 0.00 0.00 +0.113 A ATOM 31 N LIG 1 2.232 0.776 2.889 0.00 0.00 -0.236 NA BRANCH 25 32 ATOM 32 N LIG 1 3.807 0.944 1.219 0.00 0.00 -0.187 N ATOM 33 H LIG 1 4.029 1.688 1.881 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 5.050 -0.185 1.336 0.00 0.00 +0.110 S ATOM 35 O LIG 1 4.640 -1.467 0.818 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 5.637 -0.028 2.646 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 6.126 0.502 0.261 0.00 0.00 -0.177 NA ATOM 38 H LIG 1 6.615 1.303 0.651 0.00 0.00 +0.149 HD BRANCH 37 39 ATOM 39 C LIG 1 5.753 0.576 -1.159 0.00 0.00 +0.110 C BRANCH 39 41 ATOM 40 C LIG 1 7.744 -0.814 -1.907 0.00 0.00 +0.008 C ATOM 41 C LIG 1 7.000 0.515 -2.058 0.00 0.00 -0.002 C ATOM 42 C LIG 1 7.949 1.692 -1.823 0.00 0.00 +0.008 C ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 10