REMARK Name = BDB033898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.349 -1.577 2.346 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.467 -0.368 1.401 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.329 -0.543 0.342 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.018 -1.287 0.407 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.142 0.683 1.612 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.652 0.570 -0.541 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -2.837 1.351 0.065 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -3.053 2.583 -0.513 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -2.379 2.946 -1.175 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.556 0.894 0.952 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.124 3.470 -0.084 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -3.834 4.871 -0.562 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -4.530 5.415 -1.648 0.00 0.00 +0.125 A ATOM 14 C LIG 1 -4.255 6.714 -2.080 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -3.266 7.468 -1.450 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -2.555 6.931 -0.378 0.00 0.00 +0.001 A ATOM 17 O LIG 1 -5.518 4.754 -2.330 0.00 0.00 -0.492 OA ATOM 18 C LIG 1 -5.591 3.348 -2.084 0.00 0.00 +0.231 C ATOM 19 C LIG 1 -2.839 5.638 0.066 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -5.484 3.010 -0.608 0.00 0.00 +0.068 C ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -2.025 0.073 -1.946 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -0.853 -0.631 -2.633 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -1.149 -1.053 -4.078 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -2.378 -1.942 -4.271 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -2.332 -3.140 -3.440 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -3.120 -3.741 -3.676 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -1.494 -3.677 -3.662 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 28 C LIG 1 2.015 -2.237 2.232 0.00 0.00 +0.234 C ATOM 29 N LIG 1 1.014 -1.535 2.877 0.00 0.00 -0.302 N ATOM 30 H LIG 1 1.263 -0.664 3.326 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 1.771 -3.140 1.431 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 3.454 -1.823 2.611 0.00 0.00 +0.165 C BRANCH 32 34 ATOM 33 C LIG 1 5.679 -2.913 2.446 0.00 0.00 +0.213 C ATOM 34 N LIG 1 4.389 -2.767 2.003 0.00 0.00 -0.304 N ATOM 35 H LIG 1 4.124 -3.108 1.081 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 6.112 -2.332 3.437 0.00 0.00 -0.276 OA BRANCH 33 38 ATOM 37 C LIG 1 7.898 -4.061 2.129 0.00 0.00 +0.013 C ATOM 38 C LIG 1 6.500 -3.845 1.581 0.00 0.00 +0.092 C ENDBRANCH 33 38 ENDBRANCH 32 34 BRANCH 32 39 ATOM 39 C LIG 1 3.767 -0.364 2.236 0.00 0.00 +0.094 C BRANCH 39 40 ATOM 40 C LIG 1 3.562 -0.049 0.779 0.00 0.00 +0.082 A ATOM 41 S LIG 1 3.406 1.591 0.285 0.00 0.00 -0.072 S ATOM 42 C LIG 1 3.211 1.082 -1.348 0.00 0.00 +0.039 A ATOM 43 C LIG 1 3.283 -0.309 -1.401 0.00 0.00 +0.078 A ATOM 44 C LIG 1 3.144 -0.948 -2.651 0.00 0.00 +0.029 A ATOM 45 C LIG 1 2.954 -0.180 -3.806 0.00 0.00 +0.005 A ATOM 46 C LIG 1 2.897 1.215 -3.740 0.00 0.00 -0.049 A ATOM 47 C LIG 1 2.683 2.014 -4.995 0.00 0.00 +0.044 C ATOM 48 C LIG 1 3.013 1.863 -2.500 0.00 0.00 +0.020 A ATOM 49 N LIG 1 3.497 -0.938 -0.187 0.00 0.00 -0.244 NA ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 1 50 ATOM 50 C LIG 1 -1.415 -1.444 3.444 0.00 0.00 +0.067 C BRANCH 50 51 ATOM 51 C LIG 1 -1.386 -2.553 4.470 0.00 0.00 -0.042 A ATOM 52 C LIG 1 -1.276 -2.255 5.833 0.00 0.00 +0.023 A ATOM 53 C LIG 1 -1.262 -3.298 6.747 0.00 0.00 +0.111 A ATOM 54 N LIG 1 -1.346 -4.600 6.403 0.00 0.00 -0.263 NA ATOM 55 C LIG 1 -1.456 -4.870 5.084 0.00 0.00 +0.111 A ATOM 56 C LIG 1 -1.487 -3.897 4.095 0.00 0.00 +0.023 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 17