REMARK Name = BDB033906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.996 -0.398 -1.921 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.057 -0.939 -3.022 0.00 0.00 +0.023 C ATOM 3 C LIG 1 0.823 -1.282 -4.316 0.00 0.00 +0.034 C ATOM 4 C LIG 1 1.036 -2.783 -4.459 0.00 0.00 +0.160 C ATOM 5 O LIG 1 -0.190 -3.515 -4.493 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 -1.271 -2.941 -3.762 0.00 0.00 +0.160 C ATOM 7 C LIG 1 -0.801 -2.134 -2.562 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 0.219 -0.028 -0.641 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -0.501 1.145 -0.718 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -0.680 1.532 -1.637 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 0.204 -0.757 0.353 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -1.466 1.487 0.324 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 -2.754 0.731 -0.053 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -2.999 -0.383 0.715 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -2.340 -0.641 1.443 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -3.439 1.039 -1.027 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -4.129 -1.262 0.463 0.00 0.00 +0.110 C ATOM 18 C LIG 1 -3.913 -2.641 1.042 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -4.966 -3.313 1.675 0.00 0.00 +0.125 A ATOM 20 C LIG 1 -4.773 -4.585 2.216 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -3.537 -5.219 2.099 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -2.490 -4.578 1.442 0.00 0.00 +0.001 A ATOM 23 O LIG 1 -6.219 -2.784 1.834 0.00 0.00 -0.492 OA ATOM 24 C LIG 1 -6.511 -1.679 0.977 0.00 0.00 +0.231 C ATOM 25 C LIG 1 -2.677 -3.300 0.912 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -5.410 -0.639 1.018 0.00 0.00 +0.068 C ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 27 ATOM 27 C LIG 1 -1.701 3.000 0.360 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -2.609 3.407 1.526 0.00 0.00 +0.004 C BRANCH 28 29 ATOM 29 C LIG 1 -2.835 4.918 1.556 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -3.552 5.440 2.814 0.00 0.00 +0.084 C BRANCH 30 31 ATOM 31 N LIG 1 -4.931 5.028 3.088 0.00 0.00 -0.308 NA ATOM 32 C LIG 1 -5.812 5.077 1.929 0.00 0.00 +0.104 C ATOM 33 C LIG 1 -5.050 3.773 3.816 0.00 0.00 +0.104 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 12 27 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 35 ATOM 34 C LIG 1 3.351 -0.991 -1.458 0.00 0.00 +0.234 C ATOM 35 N LIG 1 2.024 -1.360 -1.540 0.00 0.00 -0.302 N ATOM 36 H LIG 1 1.710 -2.139 -0.971 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 3.763 0.096 -1.860 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 4.261 -2.035 -0.779 0.00 0.00 +0.165 C BRANCH 38 40 ATOM 39 C LIG 1 6.061 -2.313 -2.433 0.00 0.00 +0.213 C ATOM 40 N LIG 1 5.641 -1.833 -1.212 0.00 0.00 -0.304 N ATOM 41 H LIG 1 6.087 -0.986 -0.864 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 5.389 -3.080 -3.115 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 7.878 -2.331 -4.179 0.00 0.00 +0.013 C ATOM 44 C LIG 1 7.431 -1.800 -2.829 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 4.110 -1.961 0.746 0.00 0.00 +0.094 C BRANCH 45 46 ATOM 46 C LIG 1 4.489 -0.616 1.298 0.00 0.00 +0.082 A ATOM 47 S LIG 1 3.323 0.366 2.087 0.00 0.00 -0.072 S ATOM 48 C LIG 1 4.509 1.592 2.318 0.00 0.00 +0.041 A ATOM 49 C LIG 1 5.722 1.156 1.780 0.00 0.00 +0.079 A ATOM 50 C LIG 1 6.846 2.005 1.862 0.00 0.00 +0.030 A ATOM 51 C LIG 1 6.728 3.258 2.474 0.00 0.00 +0.022 A ATOM 52 C LIG 1 5.506 3.667 2.998 0.00 0.00 +0.042 A ATOM 53 CL LIG 1 5.380 5.213 3.747 0.00 0.00 -0.084 Cl ATOM 54 C LIG 1 4.376 2.848 2.933 0.00 0.00 +0.037 A ATOM 55 N LIG 1 5.698 -0.103 1.205 0.00 0.00 -0.244 NA ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 16