REMARK Name = BDB030337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.375 0.099 0.145 0.00 0.00 +0.061 A ATOM 2 C LIG 1 3.625 -0.410 -0.288 0.00 0.00 +0.082 A ATOM 3 C LIG 1 3.633 -1.712 -0.820 0.00 0.00 +0.180 A ATOM 4 F LIG 1 4.752 -2.224 -1.359 0.00 0.00 -0.200 F ATOM 5 C LIG 1 2.479 -2.496 -0.867 0.00 0.00 +0.164 A ATOM 6 F LIG 1 2.540 -3.722 -1.410 0.00 0.00 -0.202 F ATOM 7 C LIG 1 1.265 -2.022 -0.378 0.00 0.00 -0.004 A ATOM 8 C LIG 1 1.229 -0.719 0.139 0.00 0.00 +0.021 A ENDROOT BRANCH 1 12 ATOM 9 N LIG 1 1.024 2.116 0.516 0.00 0.00 -0.325 N ATOM 10 H LIG 1 1.018 3.115 0.681 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 0.289 1.783 -0.109 0.00 0.00 +0.145 HD ATOM 12 C LIG 1 2.249 1.513 0.612 0.00 0.00 +0.243 C ATOM 13 O LIG 1 3.218 2.141 1.022 0.00 0.00 -0.270 OA ENDBRANCH 1 12 BRANCH 2 14 ATOM 14 N LIG 1 4.795 0.387 -0.223 0.00 0.00 -0.309 N ATOM 15 H LIG 1 4.597 1.353 0.076 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 6.146 0.076 0.051 0.00 0.00 +0.067 A ATOM 17 C LIG 1 7.123 1.060 -0.188 0.00 0.00 +0.145 A ATOM 18 F LIG 1 6.745 2.270 -0.630 0.00 0.00 -0.204 F ATOM 19 C LIG 1 8.480 0.829 0.022 0.00 0.00 +0.054 A ATOM 20 C LIG 1 8.889 -0.418 0.479 0.00 0.00 +0.016 A ATOM 21 I LIG 1 10.907 -0.793 0.801 0.00 0.00 -0.044 I ATOM 22 C LIG 1 7.949 -1.418 0.725 0.00 0.00 +0.016 A ATOM 23 C LIG 1 6.586 -1.169 0.509 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 2 14 BRANCH 7 24 ATOM 24 C LIG 1 0.008 -2.856 -0.474 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 -0.950 -2.296 -1.496 0.00 0.00 -0.003 A ATOM 26 C LIG 1 -1.889 -1.336 -1.119 0.00 0.00 +0.168 A ATOM 27 F LIG 1 -2.031 -1.030 0.177 0.00 0.00 -0.202 F ATOM 28 C LIG 1 -2.607 -0.678 -2.109 0.00 0.00 +0.175 A ATOM 29 N LIG 1 -2.544 -0.996 -3.419 0.00 0.00 -0.236 NA ATOM 30 C LIG 1 -1.664 -1.965 -3.759 0.00 0.00 +0.113 A ATOM 31 C LIG 1 -0.843 -2.621 -2.852 0.00 0.00 +0.026 A BRANCH 28 32 ATOM 32 N LIG 1 -3.515 0.387 -1.893 0.00 0.00 -0.187 N ATOM 33 H LIG 1 -3.835 0.708 -2.806 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 -2.946 1.679 -1.007 0.00 0.00 +0.111 S ATOM 35 O LIG 1 -1.500 1.693 -0.968 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 -3.695 2.842 -1.411 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 -3.459 1.271 0.529 0.00 0.00 -0.174 NA ATOM 38 H LIG 1 -2.946 1.804 1.230 0.00 0.00 +0.150 HD BRANCH 37 39 ATOM 39 C LIG 1 -4.916 1.180 0.784 0.00 0.00 +0.082 C ATOM 40 C LIG 1 -5.443 2.489 1.362 0.00 0.00 +0.048 C ATOM 41 C LIG 1 -6.937 2.371 1.654 0.00 0.00 +0.161 C ATOM 42 O LIG 1 -7.358 1.026 1.890 0.00 0.00 -0.380 OA ATOM 43 C LIG 1 -6.400 0.270 2.621 0.00 0.00 +0.161 C ATOM 44 C LIG 1 -5.161 0.029 1.767 0.00 0.00 +0.048 C ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 9