REMARK Name = BDB047242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.395 0.858 -0.340 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.337 2.198 -0.728 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.130 2.721 -0.265 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.171 4.084 -0.517 0.00 0.00 +0.056 A ATOM 5 C LIG 1 -0.733 4.894 -1.209 0.00 0.00 +0.131 A ATOM 6 C LIG 1 -1.944 4.356 -1.631 0.00 0.00 +0.048 A ATOM 7 C LIG 1 0.571 1.675 0.416 0.00 0.00 -0.014 A ATOM 8 C LIG 1 -2.272 3.017 -1.393 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -0.248 0.549 0.389 0.00 0.00 +0.025 A ATOM 10 C LIG 1 0.040 -0.812 0.935 0.00 0.00 +0.064 C ENDROOT BRANCH 1 17 ATOM 11 C LIG 1 -5.712 -3.431 0.542 0.00 0.00 +0.121 A ATOM 12 C LIG 1 -4.662 -2.592 0.913 0.00 0.00 +0.055 A ATOM 13 C LIG 1 -4.071 -1.728 -0.031 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -4.537 -1.698 -1.363 0.00 0.00 +0.071 A ATOM 15 N LIG 1 -4.010 -0.885 -2.294 0.00 0.00 -0.253 NA ATOM 16 C LIG 1 -2.991 -0.072 -1.927 0.00 0.00 +0.137 A ATOM 17 C LIG 1 -2.464 -0.027 -0.646 0.00 0.00 +0.066 A ATOM 18 C LIG 1 -5.581 -2.542 -1.709 0.00 0.00 +0.032 A ATOM 19 C LIG 1 -3.014 -0.871 0.316 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -6.166 -3.402 -0.774 0.00 0.00 +0.048 A BRANCH 11 22 ATOM 21 C LIG 1 -5.954 -4.370 2.715 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -6.367 -4.312 1.355 0.00 0.00 -0.495 OA ENDBRANCH 11 22 ENDBRANCH 1 17 BRANCH 5 23 ATOM 23 O LIG 1 -0.564 6.214 -1.521 0.00 0.00 -0.406 OA BRANCH 23 24 ATOM 24 C LIG 1 0.663 6.825 -1.164 0.00 0.00 +0.575 C ATOM 25 F LIG 1 0.834 6.830 0.175 0.00 0.00 -0.133 F ATOM 26 F LIG 1 1.709 6.202 -1.749 0.00 0.00 -0.133 F ATOM 27 F LIG 1 0.648 8.108 -1.590 0.00 0.00 -0.133 F ENDBRANCH 23 24 ENDBRANCH 5 23 BRANCH 7 28 ATOM 28 C LIG 1 1.919 1.811 1.067 0.00 0.00 +0.072 C BRANCH 28 29 ATOM 29 C LIG 1 2.950 1.266 0.102 0.00 0.00 -0.040 A ATOM 30 C LIG 1 3.671 0.100 0.426 0.00 0.00 +0.049 A ATOM 31 C LIG 1 4.642 -0.409 -0.440 0.00 0.00 +0.122 A ATOM 32 C LIG 1 4.925 0.271 -1.625 0.00 0.00 +0.046 A ATOM 33 C LIG 1 4.232 1.433 -1.956 0.00 0.00 +0.004 A ATOM 34 C LIG 1 3.252 1.928 -1.098 0.00 0.00 +0.004 A BRANCH 31 35 ATOM 35 O LIG 1 5.396 -1.530 -0.231 0.00 0.00 -0.478 OA BRANCH 35 36 ATOM 36 C LIG 1 4.912 -2.500 0.697 0.00 0.00 +0.278 C ATOM 37 C LIG 1 5.467 -3.847 0.240 0.00 0.00 +0.064 C BRANCH 36 38 ATOM 38 C LIG 1 5.371 -2.235 2.131 0.00 0.00 +0.346 C ATOM 39 O LIG 1 6.107 -1.348 2.531 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 4.834 -3.104 3.017 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 5.216 -2.821 3.875 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 28 29 ENDBRANCH 7 28 TORSDOF 10