REMARK Name = BDB017776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.945 0.584 0.340 0.00 0.00 +0.087 A ATOM 2 C LIG 1 -0.289 1.175 0.116 0.00 0.00 -0.010 A ATOM 3 C LIG 1 -0.487 2.137 1.166 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.641 2.105 1.983 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.796 2.924 3.107 0.00 0.00 +0.064 A ATOM 6 C LIG 1 -0.243 3.807 3.396 0.00 0.00 +0.125 A ATOM 7 C LIG 1 -1.385 3.873 2.612 0.00 0.00 +0.039 A ATOM 8 F LIG 1 -0.129 4.617 4.459 0.00 0.00 -0.205 F ATOM 9 C LIG 1 -1.520 3.041 1.493 0.00 0.00 +0.013 A ATOM 10 N LIG 1 1.491 1.169 1.453 0.00 0.00 -0.351 N ATOM 11 H LIG 1 2.396 0.923 1.847 0.00 0.00 +0.166 HD ENDROOT BRANCH 1 21 ATOM 12 N LIG 1 2.091 -1.637 0.021 0.00 0.00 -0.321 N ATOM 13 C LIG 1 2.640 -2.291 -1.064 0.00 0.00 +0.069 A ATOM 14 C LIG 1 2.586 -1.349 -2.093 0.00 0.00 +0.092 A ATOM 15 C LIG 1 3.119 -1.649 -3.352 0.00 0.00 +0.068 A ATOM 16 C LIG 1 3.684 -2.906 -3.539 0.00 0.00 +0.126 A ATOM 17 C LIG 1 3.710 -3.854 -2.521 0.00 0.00 +0.040 A ATOM 18 F LIG 1 4.211 -3.217 -4.730 0.00 0.00 -0.205 F ATOM 19 N LIG 1 1.957 -0.209 -1.682 0.00 0.00 -0.226 NA ATOM 20 C LIG 1 3.177 -3.571 -1.259 0.00 0.00 +0.031 A ATOM 21 C LIG 1 1.654 -0.399 -0.419 0.00 0.00 +0.159 A BRANCH 12 22 ATOM 22 C LIG 1 1.919 -2.169 1.359 0.00 0.00 +0.146 C BRANCH 22 25 ATOM 23 C LIG 1 4.599 -0.844 1.620 0.00 0.00 +0.236 C ATOM 24 N LIG 1 4.488 -2.208 1.895 0.00 0.00 -0.295 N ATOM 25 C LIG 1 3.150 -2.808 2.037 0.00 0.00 +0.096 C ATOM 26 C LIG 1 2.976 -2.962 3.547 0.00 0.00 +0.026 C ATOM 27 C LIG 1 4.362 -3.417 3.969 0.00 0.00 +0.021 C ATOM 28 C LIG 1 5.299 -2.662 3.027 0.00 0.00 +0.108 C ATOM 29 O LIG 1 3.822 -0.012 2.096 0.00 0.00 -0.274 OA BRANCH 23 30 ATOM 30 C LIG 1 5.715 -0.463 0.619 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 N LIG 1 5.383 0.862 0.096 0.00 0.00 -0.303 N ATOM 32 H LIG 1 4.742 1.436 0.632 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 5.808 1.286 -1.143 0.00 0.00 +0.230 C ATOM 34 O LIG 1 6.502 0.586 -1.879 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 5.357 2.717 -1.514 0.00 0.00 +0.137 C ATOM 36 C LIG 1 3.916 2.685 -2.016 0.00 0.00 +0.034 C BRANCH 35 37 ATOM 37 N LIG 1 6.222 3.288 -2.570 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 6.334 2.566 -3.291 0.00 0.00 +0.122 HD ATOM 39 C LIG 1 7.539 3.639 -2.057 0.00 0.00 +0.101 C ENDBRANCH 35 37 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 41 ATOM 40 C LIG 1 7.961 -1.629 0.759 0.00 0.00 +0.006 C ATOM 41 C LIG 1 7.118 -0.454 1.239 0.00 0.00 +0.028 C ENDBRANCH 30 41 ENDBRANCH 23 30 ENDBRANCH 22 25 ENDBRANCH 12 22 ENDBRANCH 1 21 BRANCH 2 42 ATOM 42 C LIG 1 -1.257 0.888 -1.004 0.00 0.00 +0.060 C BRANCH 42 43 ATOM 43 C LIG 1 -2.085 -0.392 -0.757 0.00 0.00 +0.083 C ATOM 44 N LIG 1 -3.463 -0.350 -1.281 0.00 0.00 -0.294 N ATOM 45 C LIG 1 -4.391 0.520 -0.735 0.00 0.00 +0.237 C ATOM 46 O LIG 1 -4.067 1.341 0.133 0.00 0.00 -0.274 OA ATOM 47 C LIG 1 -3.802 -1.611 -1.937 0.00 0.00 +0.145 C ATOM 48 C LIG 1 -2.649 -2.550 -1.617 0.00 0.00 +0.185 C ATOM 49 F LIG 1 -2.428 -3.416 -2.632 0.00 0.00 -0.244 F ATOM 50 C LIG 1 -1.471 -1.613 -1.453 0.00 0.00 +0.061 C BRANCH 45 51 ATOM 51 C LIG 1 -5.864 0.475 -1.236 0.00 0.00 +0.164 C BRANCH 51 52 ATOM 52 C LIG 1 -6.165 1.501 -2.372 0.00 0.00 -0.011 C ATOM 53 C LIG 1 -7.666 1.441 -2.729 0.00 0.00 +0.013 C ATOM 54 C LIG 1 -5.818 2.953 -1.982 0.00 0.00 +0.013 C ATOM 55 C LIG 1 -5.365 1.137 -3.640 0.00 0.00 +0.013 C ENDBRANCH 51 52 BRANCH 51 56 ATOM 56 N LIG 1 -6.662 0.725 -0.026 0.00 0.00 -0.302 N ATOM 57 H LIG 1 -6.490 1.624 0.412 0.00 0.00 +0.150 HD ATOM 58 C LIG 1 -6.897 -0.316 0.856 0.00 0.00 +0.230 C ATOM 59 O LIG 1 -6.679 -1.494 0.578 0.00 0.00 -0.274 OA BRANCH 58 60 ATOM 60 C LIG 1 -7.412 0.138 2.239 0.00 0.00 +0.137 C ATOM 61 C LIG 1 -6.221 0.568 3.091 0.00 0.00 +0.034 C BRANCH 60 62 ATOM 62 N LIG 1 -8.113 -0.969 2.927 0.00 0.00 -0.309 NA ATOM 63 H LIG 1 -7.562 -1.818 2.764 0.00 0.00 +0.122 HD ATOM 64 C LIG 1 -9.444 -1.182 2.372 0.00 0.00 +0.101 C ENDBRANCH 60 62 ENDBRANCH 58 60 ENDBRANCH 51 56 ENDBRANCH 45 51 ENDBRANCH 42 43 ENDBRANCH 2 42 TORSDOF 15