REMARK Name = BDB033909 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.484 0.128 1.806 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.099 1.346 2.535 0.00 0.00 +0.023 C ATOM 3 C LIG 1 -1.091 2.652 1.724 0.00 0.00 +0.034 C ATOM 4 C LIG 1 0.198 3.449 1.854 0.00 0.00 +0.160 C ATOM 5 O LIG 1 0.518 3.669 3.225 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 0.761 2.446 3.914 0.00 0.00 +0.160 C ATOM 7 C LIG 1 -0.491 1.579 3.929 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 9 ATOM 8 C LIG 1 1.966 -0.234 1.899 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.864 0.335 1.303 0.00 0.00 -0.302 N ATOM 10 H LIG 1 0.959 0.622 0.322 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 1.882 -0.848 2.962 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 3.287 -0.135 1.100 0.00 0.00 +0.165 C BRANCH 12 14 ATOM 13 C LIG 1 3.018 1.748 -0.497 0.00 0.00 +0.213 C ATOM 14 N LIG 1 3.559 1.242 0.663 0.00 0.00 -0.304 N ATOM 15 H LIG 1 4.435 1.654 0.981 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 2.086 1.199 -1.075 0.00 0.00 -0.276 OA BRANCH 13 18 ATOM 17 C LIG 1 3.332 3.383 -2.381 0.00 0.00 +0.013 C ATOM 18 C LIG 1 3.610 3.077 -0.918 0.00 0.00 +0.092 C ENDBRANCH 13 18 ENDBRANCH 12 14 BRANCH 12 19 ATOM 19 C LIG 1 4.431 -0.693 1.960 0.00 0.00 +0.094 C BRANCH 19 20 ATOM 20 C LIG 1 5.723 -0.712 1.200 0.00 0.00 +0.082 A ATOM 21 S LIG 1 6.293 -2.163 0.488 0.00 0.00 -0.072 S ATOM 22 C LIG 1 7.675 -1.326 -0.105 0.00 0.00 +0.039 A ATOM 23 C LIG 1 7.597 0.014 0.280 0.00 0.00 +0.078 A ATOM 24 C LIG 1 8.634 0.889 -0.098 0.00 0.00 +0.029 A ATOM 25 C LIG 1 9.715 0.406 -0.845 0.00 0.00 +0.006 A ATOM 26 C LIG 1 9.781 -0.938 -1.229 0.00 0.00 -0.046 A ATOM 27 C LIG 1 8.754 -1.822 -0.857 0.00 0.00 +0.020 A ATOM 28 N LIG 1 6.473 0.355 1.017 0.00 0.00 -0.244 NA BRANCH 26 29 ATOM 29 C LIG 1 10.966 -1.452 -2.013 0.00 0.00 +0.032 C ATOM 30 C LIG 1 12.090 -1.916 -1.095 0.00 0.00 +0.009 C ENDBRANCH 26 29 ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 8 12 ENDBRANCH 1 9 BRANCH 1 31 ATOM 31 C LIG 1 -1.378 -0.321 0.630 0.00 0.00 +0.234 C ATOM 32 N LIG 1 -2.444 -1.124 0.980 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -2.758 -1.123 1.944 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -1.192 0.039 -0.532 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 -3.372 -1.636 -0.032 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 C LIG 1 -4.455 -0.558 -0.249 0.00 0.00 +0.234 C ATOM 37 N LIG 1 -4.023 0.498 -1.028 0.00 0.00 -0.307 N ATOM 38 H LIG 1 -3.012 0.596 -1.126 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 -5.574 -0.616 0.253 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 C LIG 1 -4.854 1.657 -1.319 0.00 0.00 +0.110 C ATOM 41 C LIG 1 -4.615 2.772 -0.332 0.00 0.00 +0.014 A ATOM 42 C LIG 1 -3.914 3.925 -0.708 0.00 0.00 +0.125 A ATOM 43 C LIG 1 -3.760 4.980 0.194 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -4.277 4.884 1.486 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -4.960 3.733 1.877 0.00 0.00 +0.001 A ATOM 46 O LIG 1 -3.393 4.129 -1.956 0.00 0.00 -0.492 OA ATOM 47 C LIG 1 -3.310 2.959 -2.770 0.00 0.00 +0.231 C ATOM 48 C LIG 1 -5.133 2.685 0.974 0.00 0.00 +0.009 A ATOM 49 C LIG 1 -4.596 2.150 -2.742 0.00 0.00 +0.068 C ENDBRANCH 37 40 ENDBRANCH 35 36 BRANCH 35 50 ATOM 50 C LIG 1 -3.941 -2.995 0.417 0.00 0.00 +0.035 C BRANCH 50 51 ATOM 51 C LIG 1 -4.270 -3.944 -0.761 0.00 0.00 -0.006 C ATOM 52 C LIG 1 -4.571 -5.369 -0.259 0.00 0.00 +0.019 C ATOM 53 C LIG 1 -5.966 -5.498 0.359 0.00 0.00 +0.084 C ATOM 54 N LIG 1 -7.051 -5.013 -0.500 0.00 0.00 -0.305 NA ATOM 55 C LIG 1 -7.355 -5.928 -1.597 0.00 0.00 +0.104 C ATOM 56 C LIG 1 -6.795 -3.645 -0.969 0.00 0.00 +0.084 C ATOM 57 C LIG 1 -5.431 -3.469 -1.647 0.00 0.00 +0.019 C ENDBRANCH 50 51 ENDBRANCH 35 50 ENDBRANCH 32 35 ENDBRANCH 1 31 TORSDOF 14