REMARK Name = BDB061890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.157 -0.519 1.083 0.00 0.00 +0.176 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.260 0.540 0.405 0.00 0.00 +0.238 C ATOM 3 N LIG 1 0.312 0.170 -0.547 0.00 0.00 -0.284 N ATOM 4 C LIG 1 -0.927 0.964 -0.536 0.00 0.00 +0.167 C ATOM 5 C LIG 1 -1.567 1.041 -1.924 0.00 0.00 +0.067 C ATOM 6 C LIG 1 -1.745 -0.319 -2.538 0.00 0.00 -0.040 A ATOM 7 C LIG 1 -0.862 -1.351 -2.192 0.00 0.00 -0.027 A ATOM 8 C LIG 1 -1.015 -2.610 -2.796 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -2.027 -2.834 -3.730 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -2.894 -1.802 -4.076 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.751 -0.545 -3.488 0.00 0.00 +0.004 A ATOM 12 C LIG 1 0.250 -1.153 -1.186 0.00 0.00 +0.144 C ATOM 13 O LIG 1 1.335 1.716 0.790 0.00 0.00 -0.273 OA BRANCH 4 14 ATOM 14 C LIG 1 -1.861 0.383 0.567 0.00 0.00 +0.234 C ATOM 15 N LIG 1 -3.062 1.037 0.724 0.00 0.00 -0.307 N ATOM 16 H LIG 1 -3.341 1.764 0.078 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 -1.525 -0.553 1.299 0.00 0.00 -0.274 OA BRANCH 15 18 ATOM 18 C LIG 1 -4.055 0.572 1.663 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -5.135 1.586 1.912 0.00 0.00 -0.024 A ATOM 20 C LIG 1 -6.393 0.970 1.940 0.00 0.00 -0.042 A ATOM 21 C LIG 1 -7.542 1.697 2.204 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.419 3.070 2.441 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.160 3.690 2.418 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.270 -0.507 1.727 0.00 0.00 +0.037 C ATOM 25 C LIG 1 -5.005 2.947 2.157 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -4.875 -0.606 1.097 0.00 0.00 +0.032 C ENDBRANCH 15 18 ENDBRANCH 4 14 ENDBRANCH 1 2 BRANCH 1 28 ATOM 27 C LIG 1 1.716 -2.424 2.627 0.00 0.00 +0.230 C ATOM 28 N LIG 1 1.270 -1.506 1.706 0.00 0.00 -0.301 N ATOM 29 H LIG 1 0.270 -1.292 1.709 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 2.904 -2.565 2.911 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 0.588 -3.235 3.308 0.00 0.00 +0.137 C ATOM 32 C LIG 1 0.252 -2.540 4.627 0.00 0.00 +0.034 C BRANCH 31 34 ATOM 33 C LIG 1 0.100 -5.486 4.146 0.00 0.00 +0.101 C ATOM 34 N LIG 1 1.041 -4.631 3.445 0.00 0.00 -0.309 NA ATOM 35 H LIG 1 1.948 -4.630 3.917 0.00 0.00 +0.122 HD ENDBRANCH 31 34 ENDBRANCH 27 31 ENDBRANCH 1 28 BRANCH 1 36 ATOM 36 C LIG 1 3.273 -1.100 0.202 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 N LIG 1 4.078 -0.075 -0.444 0.00 0.00 -0.309 N ATOM 38 H LIG 1 4.635 0.543 0.142 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 4.060 0.157 -1.798 0.00 0.00 +0.248 C ATOM 40 O LIG 1 3.421 -0.533 -2.586 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 4.873 1.300 -2.312 0.00 0.00 +0.080 A ATOM 42 C LIG 1 5.341 2.358 -1.513 0.00 0.00 +0.132 A ATOM 43 C LIG 1 6.111 3.388 -2.071 0.00 0.00 +0.048 A ATOM 44 C LIG 1 6.383 3.397 -3.438 0.00 0.00 +0.033 A ATOM 45 C LIG 1 5.888 2.368 -4.241 0.00 0.00 +0.122 A ATOM 46 C LIG 1 5.145 1.320 -3.690 0.00 0.00 +0.046 A BRANCH 45 47 ATOM 47 S LIG 1 6.223 2.354 -5.979 0.00 0.00 +0.147 S ATOM 48 F LIG 1 6.762 0.896 -6.320 0.00 0.00 -0.056 F ATOM 49 O LIG 1 7.337 3.245 -6.231 0.00 0.00 -0.138 OA ATOM 50 O LIG 1 4.952 2.482 -6.667 0.00 0.00 -0.138 OA ENDBRANCH 45 47 BRANCH 42 51 ATOM 51 O LIG 1 5.103 2.389 -0.161 0.00 0.00 -0.494 OA ATOM 52 C LIG 1 4.089 3.355 0.145 0.00 0.00 +0.277 C ENDBRANCH 42 51 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 11