REMARK Name = BDB043188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.341 0.008 0.918 0.00 0.00 +0.176 C ATOM 2 C LIG 1 1.134 0.812 -0.149 0.00 0.00 +0.235 C ATOM 3 O LIG 1 0.607 1.242 -1.178 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 2.442 1.155 0.120 0.00 0.00 -0.308 N ATOM 5 H LIG 1 2.620 2.035 -0.351 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 3.565 0.239 -0.193 0.00 0.00 +0.113 C ATOM 7 C LIG 1 4.825 0.577 0.631 0.00 0.00 +0.243 C ATOM 8 C LIG 1 4.601 0.270 2.115 0.00 0.00 +0.338 C ATOM 9 O LIG 1 4.468 1.192 2.922 0.00 0.00 -0.248 OA ATOM 10 O LIG 1 4.488 -1.013 2.522 0.00 0.00 -0.463 OA ATOM 11 C LIG 1 4.989 -2.172 1.833 0.00 0.00 +0.232 C ATOM 12 C LIG 1 3.942 -3.291 1.804 0.00 0.00 +0.042 C ATOM 13 C LIG 1 3.360 -3.689 3.169 0.00 0.00 +0.012 C ATOM 14 C LIG 1 2.257 -2.788 3.732 0.00 0.00 +0.096 C ATOM 15 C LIG 1 0.888 -3.038 3.119 0.00 0.00 +0.213 C ATOM 16 O LIG 1 0.243 -4.053 3.386 0.00 0.00 -0.276 OA ATOM 17 N LIG 1 0.342 -2.104 2.282 0.00 0.00 -0.313 N ATOM 18 H LIG 1 -0.585 -2.381 1.969 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 1.085 -1.240 1.381 0.00 0.00 +0.136 C ENDROOT BRANCH 1 21 ATOM 20 C LIG 1 -2.066 0.450 0.579 0.00 0.00 +0.234 C ATOM 21 N LIG 1 -0.960 -0.344 0.331 0.00 0.00 -0.301 N ATOM 22 H LIG 1 -0.933 -0.804 -0.571 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 -2.079 1.331 1.436 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 -3.268 0.176 -0.344 0.00 0.00 +0.166 C BRANCH 24 26 ATOM 25 C LIG 1 -5.135 -0.335 1.155 0.00 0.00 +0.401 C ATOM 26 N LIG 1 -4.473 0.562 0.373 0.00 0.00 -0.269 N ATOM 27 H LIG 1 -4.541 1.514 0.710 0.00 0.00 +0.153 HD ATOM 28 O LIG 1 -4.939 -1.540 1.150 0.00 0.00 -0.226 OA BRANCH 25 29 ATOM 29 O LIG 1 -6.013 0.333 1.935 0.00 0.00 -0.445 OA BRANCH 29 31 ATOM 30 C LIG 1 -7.703 0.716 3.548 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -6.852 -0.378 2.881 0.00 0.00 +0.107 C ATOM 32 C LIG 1 -6.012 -1.072 3.959 0.00 0.00 +0.055 C ATOM 33 C LIG 1 -7.790 -1.360 2.169 0.00 0.00 +0.055 C ENDBRANCH 29 31 ENDBRANCH 25 29 ENDBRANCH 24 26 BRANCH 24 34 ATOM 34 C LIG 1 -3.082 0.978 -1.642 0.00 0.00 +0.067 C BRANCH 34 35 ATOM 35 C LIG 1 -4.132 0.670 -2.685 0.00 0.00 -0.045 A ATOM 36 C LIG 1 -5.176 1.572 -2.929 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -6.154 1.281 -3.882 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.101 0.086 -4.597 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.067 -0.819 -4.362 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.086 -0.530 -3.412 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 24 34 ENDBRANCH 20 24 ENDBRANCH 1 21 BRANCH 7 41 ATOM 41 O LIG 1 5.139 1.968 0.475 0.00 0.00 -0.379 OA ATOM 42 H LIG 1 4.764 2.422 1.260 0.00 0.00 +0.211 HD ENDBRANCH 7 41 BRANCH 6 43 ATOM 43 C LIG 1 3.798 0.065 -1.721 0.00 0.00 +0.029 C BRANCH 43 44 ATOM 44 C LIG 1 4.413 1.165 -2.619 0.00 0.00 -0.009 C ATOM 45 C LIG 1 3.787 2.556 -2.502 0.00 0.00 +0.003 C ATOM 46 C LIG 1 4.271 3.498 -3.612 0.00 0.00 +0.000 C ATOM 47 C LIG 1 5.706 3.231 -4.068 0.00 0.00 +0.000 C ATOM 48 C LIG 1 6.535 2.573 -2.975 0.00 0.00 +0.000 C ATOM 49 C LIG 1 5.954 1.217 -2.564 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 6 43 TORSDOF 10