REMARK Name = BDB052070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.110 0.442 0.577 0.00 0.00 +0.235 A ATOM 2 O LIG 1 0.534 1.478 -0.106 0.00 0.00 -0.436 OA ATOM 3 C LIG 1 -0.812 1.218 -0.063 0.00 0.00 +0.163 A ATOM 4 C LIG 1 -0.978 0.029 0.625 0.00 0.00 +0.120 A ATOM 5 N LIG 1 0.249 -0.433 1.059 0.00 0.00 -0.210 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.652 2.223 -0.690 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -2.787 2.723 -0.041 0.00 0.00 +0.015 A ATOM 8 C LIG 1 -3.599 3.688 -0.654 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -3.284 4.169 -1.924 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -2.147 3.678 -2.570 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -1.335 2.718 -1.959 0.00 0.00 +0.015 A BRANCH 9 12 ATOM 12 O LIG 1 -3.982 5.099 -2.638 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -5.141 5.657 -2.043 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -4.837 6.307 -0.900 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -6.064 4.704 -1.788 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -5.683 6.548 -2.902 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -2.203 -0.682 0.902 0.00 0.00 +0.040 A ATOM 18 C LIG 1 -2.334 -1.484 2.012 0.00 0.00 +0.126 A ATOM 19 N LIG 1 -3.457 -2.170 2.328 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 -4.505 -2.074 1.495 0.00 0.00 +0.218 A ATOM 21 N LIG 1 -4.463 -1.330 0.376 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 -3.318 -0.665 0.098 0.00 0.00 +0.126 A BRANCH 20 23 ATOM 23 N LIG 1 -5.653 -2.779 1.776 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -6.856 -2.462 1.007 0.00 0.00 +0.136 C ATOM 25 C LIG 1 -8.000 -3.396 1.433 0.00 0.00 +0.179 C ATOM 26 O LIG 1 -8.335 -3.303 2.827 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 -7.231 -2.909 3.657 0.00 0.00 +0.179 C ATOM 28 C LIG 1 -5.856 -3.334 3.116 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 29 ATOM 29 C LIG 1 2.593 0.470 0.701 0.00 0.00 +0.324 C BRANCH 29 30 ATOM 30 O LIG 1 3.128 0.085 -0.566 0.00 0.00 -0.483 OA BRANCH 30 36 ATOM 31 C LIG 1 6.760 -1.649 -3.251 0.00 0.00 +0.047 C ATOM 32 C LIG 1 6.307 -0.937 -2.005 0.00 0.00 -0.005 A ATOM 33 C LIG 1 7.236 -0.505 -1.045 0.00 0.00 +0.124 A ATOM 34 C LIG 1 6.780 0.147 0.104 0.00 0.00 +0.049 A ATOM 35 C LIG 1 5.411 0.363 0.306 0.00 0.00 +0.049 A ATOM 36 C LIG 1 4.484 -0.068 -0.640 0.00 0.00 +0.122 A ATOM 37 C LIG 1 4.938 -0.707 -1.795 0.00 0.00 +0.052 A BRANCH 33 38 ATOM 38 O LIG 1 8.548 -0.770 -1.332 0.00 0.00 -0.481 OA BRANCH 38 39 ATOM 39 C LIG 1 9.528 -0.380 -0.384 0.00 0.00 +0.349 C BRANCH 39 40 ATOM 40 C LIG 1 10.925 -0.792 -0.839 0.00 0.00 +0.343 C ATOM 41 O LIG 1 11.192 -1.424 -1.850 0.00 0.00 -0.247 OA BRANCH 40 42 ATOM 42 O LIG 1 11.896 -0.385 0.021 0.00 0.00 -0.478 OA ATOM 43 H LIG 1 11.575 0.119 0.792 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 30 36 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 12