REMARK Name = BDB033894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.581 1.034 1.418 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.106 2.394 0.892 0.00 0.00 +0.021 C ATOM 3 C LIG 1 1.460 2.893 -0.410 0.00 0.00 +0.021 C ATOM 4 C LIG 1 1.676 4.394 -0.594 0.00 0.00 +0.081 C ATOM 5 N LIG 1 1.060 5.197 0.463 0.00 0.00 -0.316 NA ATOM 6 H LIG 1 1.589 6.066 0.570 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 0.950 4.512 1.749 0.00 0.00 +0.081 C ATOM 8 C LIG 1 2.058 3.489 1.986 0.00 0.00 +0.021 C ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 0.055 0.978 1.714 0.00 0.00 +0.234 C ATOM 10 N LIG 1 -0.746 0.560 0.686 0.00 0.00 -0.302 N ATOM 11 H LIG 1 -0.311 0.325 -0.207 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 -0.406 1.380 2.783 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 -2.176 0.334 0.789 0.00 0.00 +0.159 C BRANCH 13 14 ATOM 14 C LIG 1 -2.488 -1.034 0.136 0.00 0.00 +0.234 C ATOM 15 N LIG 1 -3.736 -1.532 0.443 0.00 0.00 -0.307 N ATOM 16 H LIG 1 -4.389 -0.944 0.945 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 -1.710 -1.620 -0.617 0.00 0.00 -0.274 OA BRANCH 15 18 ATOM 18 C LIG 1 -4.272 -2.714 -0.214 0.00 0.00 +0.110 C ATOM 19 C LIG 1 -5.352 -3.360 0.621 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -6.546 -3.790 0.031 0.00 0.00 +0.125 A ATOM 21 C LIG 1 -7.552 -4.371 0.806 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -7.359 -4.568 2.172 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.160 -4.182 2.766 0.00 0.00 +0.001 A ATOM 24 O LIG 1 -6.822 -3.659 -1.305 0.00 0.00 -0.492 OA ATOM 25 C LIG 1 -5.665 -3.467 -2.122 0.00 0.00 +0.231 C ATOM 26 C LIG 1 -5.160 -3.585 1.995 0.00 0.00 +0.009 A ATOM 27 C LIG 1 -4.806 -2.335 -1.597 0.00 0.00 +0.068 C ENDBRANCH 15 18 ENDBRANCH 13 14 BRANCH 13 28 ATOM 28 C LIG 1 -2.977 1.437 0.080 0.00 0.00 +0.032 C BRANCH 28 29 ATOM 29 C LIG 1 -2.835 2.798 0.764 0.00 0.00 +0.003 C BRANCH 29 30 ATOM 30 C LIG 1 -3.777 3.886 0.233 0.00 0.00 +0.015 C BRANCH 30 31 ATOM 31 C LIG 1 -3.543 4.287 -1.225 0.00 0.00 +0.077 C BRANCH 31 32 ATOM 32 N LIG 1 -4.126 3.332 -2.162 0.00 0.00 -0.330 NA ATOM 33 H LIG 1 -5.139 3.319 -2.046 0.00 0.00 +0.118 HD ATOM 34 H LIG 1 -3.955 3.655 -3.114 0.00 0.00 +0.118 HD ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 13 28 ENDBRANCH 10 13 ENDBRANCH 1 9 BRANCH 1 36 ATOM 35 C LIG 1 1.817 -0.517 -0.585 0.00 0.00 +0.234 C ATOM 36 N LIG 1 2.111 -0.135 0.700 0.00 0.00 -0.302 N ATOM 37 H LIG 1 3.004 -0.487 1.047 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 0.999 0.070 -1.293 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 2.537 -1.790 -1.066 0.00 0.00 +0.165 C BRANCH 39 41 ATOM 40 C LIG 1 1.652 -3.835 -2.166 0.00 0.00 +0.213 C ATOM 41 N LIG 1 1.575 -2.484 -1.928 0.00 0.00 -0.304 N ATOM 42 H LIG 1 0.702 -1.995 -2.132 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 2.599 -4.522 -1.802 0.00 0.00 -0.276 OA BRANCH 40 45 ATOM 44 C LIG 1 0.524 -5.865 -3.147 0.00 0.00 +0.013 C ATOM 45 C LIG 1 0.458 -4.364 -2.934 0.00 0.00 +0.092 C ENDBRANCH 40 45 ENDBRANCH 39 41 BRANCH 39 46 ATOM 46 C LIG 1 3.828 -1.444 -1.810 0.00 0.00 +0.094 C BRANCH 46 47 ATOM 47 C LIG 1 4.853 -0.778 -0.937 0.00 0.00 +0.082 A ATOM 48 S LIG 1 6.215 -0.021 -1.659 0.00 0.00 -0.072 S ATOM 49 C LIG 1 6.766 0.482 -0.108 0.00 0.00 +0.039 A ATOM 50 C LIG 1 5.876 0.020 0.861 0.00 0.00 +0.078 A ATOM 51 C LIG 1 6.135 0.312 2.214 0.00 0.00 +0.029 A ATOM 52 C LIG 1 7.263 1.066 2.559 0.00 0.00 +0.005 A ATOM 53 C LIG 1 8.135 1.543 1.577 0.00 0.00 -0.049 A ATOM 54 C LIG 1 9.357 2.325 1.969 0.00 0.00 +0.044 C ATOM 55 C LIG 1 7.903 1.237 0.227 0.00 0.00 +0.020 A ATOM 56 N LIG 1 4.792 -0.701 0.378 0.00 0.00 -0.244 NA ENDBRANCH 46 47 ENDBRANCH 39 46 ENDBRANCH 35 39 ENDBRANCH 1 36 TORSDOF 16