REMARK Name = BDB037985 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.562 1.127 2.908 0.00 0.00 -0.297 N ATOM 2 C LIG 1 1.524 0.044 1.922 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.351 -0.916 2.220 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.974 -0.256 2.162 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -0.916 1.119 2.710 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.310 1.444 3.598 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.463 2.835 1.674 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.388 4.051 2.341 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.556 5.301 2.160 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.329 4.208 3.197 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.391 3.264 3.400 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.502 2.118 2.712 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.517 1.889 1.858 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.535 2.627 0.763 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.366 3.106 1.100 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.290 -0.694 -2.742 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.306 -1.779 -3.118 0.00 0.00 +0.293 A ATOM 18 O LIG 1 8.698 -2.727 -3.803 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 6.995 -1.661 -2.662 0.00 0.00 -0.308 N ATOM 20 C LIG 1 6.038 -2.687 -3.045 0.00 0.00 +0.152 C ATOM 21 C LIG 1 6.583 -0.592 -1.814 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.518 0.377 -1.439 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.144 1.427 -0.583 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.845 1.530 -0.064 0.00 0.00 +0.033 A ATOM 25 C LIG 1 4.911 0.584 -0.485 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.273 -0.470 -1.337 0.00 0.00 +0.028 A ATOM 27 C LIG 1 8.887 0.307 -1.942 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 10.565 -0.852 -3.262 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 11.565 0.112 -2.964 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 12.703 -1.571 0.243 0.00 0.00 +0.128 C ATOM 31 N LIG 1 12.305 -1.286 -1.110 0.00 0.00 -0.316 N ATOM 32 H LIG 1 11.848 -2.017 -1.648 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 12.108 0.011 -1.538 0.00 0.00 +0.250 C ATOM 34 O LIG 1 12.360 1.002 -0.859 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -2.003 -1.098 2.785 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 C LIG 1 -3.441 -0.700 2.388 0.00 0.00 +0.006 C ATOM 37 C LIG 1 -4.465 -1.623 3.064 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -5.897 -1.168 2.768 0.00 0.00 +0.105 C ATOM 39 N LIG 1 -6.050 -0.708 1.383 0.00 0.00 -0.329 N ATOM 40 C LIG 1 -5.037 -1.162 0.425 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -3.643 -0.698 0.858 0.00 0.00 +0.024 C BRANCH 39 42 ATOM 42 C LIG 1 -6.719 0.467 1.082 0.00 0.00 +0.043 A ATOM 43 C LIG 1 -7.561 0.599 -0.022 0.00 0.00 +0.070 A ATOM 44 C LIG 1 -7.997 -0.368 -1.045 0.00 0.00 +0.256 C ATOM 45 N LIG 1 -8.830 0.302 -1.903 0.00 0.00 -0.222 N ATOM 46 C LIG 1 -9.022 1.593 -1.508 0.00 0.00 +0.255 C ATOM 47 O LIG 1 -9.742 2.443 -1.997 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 -7.672 -1.539 -1.126 0.00 0.00 -0.269 OA ATOM 49 C LIG 1 -8.209 1.793 -0.314 0.00 0.00 +0.051 A ATOM 50 C LIG 1 -8.073 2.930 0.456 0.00 0.00 +0.014 A ATOM 51 C LIG 1 -7.239 2.839 1.565 0.00 0.00 +0.003 A ATOM 52 C LIG 1 -6.577 1.629 1.867 0.00 0.00 +0.024 A BRANCH 45 53 ATOM 53 C LIG 1 -9.498 -0.288 -3.054 0.00 0.00 +0.171 C ATOM 54 C LIG 1 -8.459 -0.902 -3.991 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -7.514 -0.260 -4.449 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -8.590 -2.240 -4.269 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -7.878 -2.626 -4.873 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -9.285 -3.174 -3.543 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -9.118 -4.374 -3.745 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -10.209 -2.662 -2.467 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -10.650 -1.232 -2.716 0.00 0.00 +0.041 C ENDBRANCH 45 53 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10