REMARK Name = BDB050314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.401 -2.155 -5.298 0.00 0.00 -0.050 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 2.012 -0.281 -0.313 0.00 0.00 +0.055 A ATOM 3 C LIG 1 1.601 -1.596 -0.115 0.00 0.00 +0.024 A ATOM 4 C LIG 1 1.405 -2.442 -1.219 0.00 0.00 +0.002 A ATOM 5 C LIG 1 1.617 -1.927 -2.521 0.00 0.00 +0.085 A ATOM 6 C LIG 1 1.321 -2.771 -3.606 0.00 0.00 +0.045 A ATOM 7 C LIG 1 0.900 -4.096 -3.408 0.00 0.00 +0.018 A ATOM 8 C LIG 1 0.733 -4.593 -2.121 0.00 0.00 +0.002 A ATOM 9 N LIG 1 2.051 -0.653 -2.696 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 0.972 -3.766 -1.031 0.00 0.00 +0.010 A ATOM 11 C LIG 1 2.225 0.139 -1.612 0.00 0.00 +0.124 A BRANCH 2 13 ATOM 12 O LIG 1 2.069 1.888 0.568 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 2.202 0.689 0.788 0.00 0.00 +0.246 C ATOM 14 N LIG 1 2.567 0.167 2.015 0.00 0.00 -0.307 N ATOM 15 H LIG 1 2.859 -0.799 2.057 0.00 0.00 +0.149 HD BRANCH 14 16 ATOM 16 C LIG 1 3.056 1.019 3.077 0.00 0.00 +0.139 C BRANCH 16 17 ATOM 17 C LIG 1 4.566 1.037 3.069 0.00 0.00 -0.030 A ATOM 18 C LIG 1 5.296 0.094 3.810 0.00 0.00 +0.008 A ATOM 19 C LIG 1 6.690 0.071 3.744 0.00 0.00 +0.038 A ATOM 20 C LIG 1 7.356 0.987 2.937 0.00 0.00 +0.123 A ATOM 21 F LIG 1 8.694 0.951 2.862 0.00 0.00 -0.205 F ATOM 22 C LIG 1 6.655 1.930 2.197 0.00 0.00 +0.038 A ATOM 23 C LIG 1 5.260 1.956 2.262 0.00 0.00 +0.008 A ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 13 ENDBRANCH 1 6 BRANCH 1 24 ATOM 24 S LIG 1 -0.581 -1.680 -5.650 0.00 0.00 -0.050 S BRANCH 24 25 ATOM 25 C LIG 1 -0.734 -0.123 -4.755 0.00 0.00 +0.045 A ATOM 26 C LIG 1 -1.196 -0.094 -3.425 0.00 0.00 +0.085 A ATOM 27 C LIG 1 -1.173 1.152 -2.751 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.540 1.199 -1.397 0.00 0.00 +0.024 A ATOM 29 C LIG 1 -1.926 0.034 -0.746 0.00 0.00 +0.055 A ATOM 30 C LIG 1 -1.950 -1.136 -1.480 0.00 0.00 +0.124 A ATOM 31 C LIG 1 -0.759 2.319 -3.418 0.00 0.00 +0.010 A ATOM 32 C LIG 1 -0.354 2.270 -4.748 0.00 0.00 +0.002 A ATOM 33 N LIG 1 -1.616 -1.213 -2.789 0.00 0.00 -0.253 NA ATOM 34 C LIG 1 -0.335 1.050 -5.414 0.00 0.00 +0.018 A BRANCH 29 35 ATOM 35 C LIG 1 -2.269 -0.028 0.692 0.00 0.00 +0.246 C ATOM 36 N LIG 1 -2.842 1.101 1.235 0.00 0.00 -0.307 N ATOM 37 H LIG 1 -3.157 1.836 0.618 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -2.072 -1.066 1.316 0.00 0.00 -0.270 OA BRANCH 36 39 ATOM 39 C LIG 1 -3.427 1.080 2.561 0.00 0.00 +0.139 C BRANCH 39 40 ATOM 40 C LIG 1 -4.917 0.835 2.481 0.00 0.00 -0.030 A ATOM 41 C LIG 1 -5.831 1.884 2.663 0.00 0.00 +0.008 A ATOM 42 C LIG 1 -7.203 1.655 2.535 0.00 0.00 +0.038 A ATOM 43 C LIG 1 -7.659 0.380 2.226 0.00 0.00 +0.123 A ATOM 44 F LIG 1 -8.975 0.168 2.081 0.00 0.00 -0.205 F ATOM 45 C LIG 1 -6.773 -0.675 2.052 0.00 0.00 +0.038 A ATOM 46 C LIG 1 -5.402 -0.449 2.181 0.00 0.00 +0.008 A ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 29 35 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 9