REMARK Name = BDB033892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.224 0.017 1.879 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.918 -0.118 0.841 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.182 -0.291 1.375 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.316 0.030 2.326 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.716 -0.046 -0.373 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.335 -0.169 0.490 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -3.628 1.330 0.265 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.231 1.614 -0.936 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -4.424 0.868 -1.593 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.360 2.188 1.105 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.484 2.978 -1.372 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -4.396 3.099 -2.877 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -5.333 3.870 -3.578 0.00 0.00 +0.125 A ATOM 14 C LIG 1 -5.274 3.963 -4.970 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -4.259 3.315 -5.675 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -3.291 2.588 -4.986 0.00 0.00 +0.001 A ATOM 17 O LIG 1 -6.372 4.535 -2.979 0.00 0.00 -0.492 OA ATOM 18 C LIG 1 -6.206 4.736 -1.574 0.00 0.00 +0.231 C ATOM 19 C LIG 1 -3.353 2.487 -3.595 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -5.853 3.439 -0.871 0.00 0.00 +0.068 C ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -4.573 -0.912 1.010 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -5.049 -0.470 2.401 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -6.417 -1.050 2.784 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -6.407 -2.571 2.961 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -7.717 -3.054 3.385 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -7.962 -2.639 4.284 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -8.431 -2.733 2.733 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 2.006 -1.411 0.956 0.00 0.00 +0.234 C ATOM 29 N LIG 1 1.465 -0.152 1.130 0.00 0.00 -0.302 N ATOM 30 H LIG 1 1.611 0.515 0.381 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 1.618 -2.399 1.578 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 3.091 -1.492 -0.131 0.00 0.00 +0.165 C BRANCH 32 34 ATOM 33 C LIG 1 5.118 -2.377 0.959 0.00 0.00 +0.213 C ATOM 34 N LIG 1 3.980 -2.601 0.214 0.00 0.00 -0.304 N ATOM 35 H LIG 1 3.536 -3.508 0.324 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 5.523 -1.256 1.242 0.00 0.00 -0.276 OA BRANCH 33 38 ATOM 37 C LIG 1 7.166 -3.410 2.003 0.00 0.00 +0.013 C ATOM 38 C LIG 1 5.799 -3.661 1.392 0.00 0.00 +0.092 C ENDBRANCH 33 38 ENDBRANCH 32 34 BRANCH 32 39 ATOM 39 C LIG 1 2.403 -1.694 -1.484 0.00 0.00 +0.094 C BRANCH 39 40 ATOM 40 C LIG 1 3.380 -1.698 -2.620 0.00 0.00 +0.082 A ATOM 41 S LIG 1 4.087 -0.231 -3.166 0.00 0.00 -0.072 S ATOM 42 C LIG 1 5.008 -1.107 -4.328 0.00 0.00 +0.039 A ATOM 43 C LIG 1 4.681 -2.460 -4.239 0.00 0.00 +0.078 A ATOM 44 C LIG 1 5.319 -3.367 -5.108 0.00 0.00 +0.029 A ATOM 45 C LIG 1 6.266 -2.903 -6.029 0.00 0.00 +0.005 A ATOM 46 C LIG 1 6.583 -1.544 -6.108 0.00 0.00 -0.049 A ATOM 47 C LIG 1 7.641 -1.073 -7.066 0.00 0.00 +0.044 C ATOM 48 C LIG 1 5.958 -0.627 -5.248 0.00 0.00 +0.020 A ATOM 49 N LIG 1 3.744 -2.783 -3.271 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 0.154 1.392 2.563 0.00 0.00 +0.035 C BRANCH 50 51 ATOM 51 C LIG 1 1.081 1.628 3.773 0.00 0.00 -0.006 C ATOM 52 C LIG 1 0.763 0.717 4.978 0.00 0.00 +0.019 C ATOM 53 C LIG 1 1.991 0.453 5.859 0.00 0.00 +0.081 C ATOM 54 N LIG 1 2.836 1.640 5.972 0.00 0.00 -0.316 NA ATOM 55 H LIG 1 2.268 2.413 6.325 0.00 0.00 +0.122 HD ATOM 56 C LIG 1 3.407 2.019 4.673 0.00 0.00 +0.081 C ATOM 57 C LIG 1 2.580 1.577 3.456 0.00 0.00 +0.019 C ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 17