REMARK Name = BDB043193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.462 -3.384 -2.703 0.00 0.00 -0.251 OA ATOM 2 C LIG 1 1.577 -2.707 -2.188 0.00 0.00 +0.307 C ATOM 3 O LIG 1 1.058 -1.643 -2.849 0.00 0.00 -0.462 OA ATOM 4 C LIG 1 -0.255 -1.102 -2.584 0.00 0.00 +0.263 C ATOM 5 C LIG 1 -0.165 0.233 -1.831 0.00 0.00 +0.197 C ATOM 6 C LIG 1 0.360 1.337 -2.752 0.00 0.00 +0.237 C ATOM 7 O LIG 1 -0.323 1.731 -3.704 0.00 0.00 -0.274 OA ATOM 8 N LIG 1 1.550 1.964 -2.525 0.00 0.00 -0.308 N ATOM 9 H LIG 1 1.695 2.721 -3.188 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 2.514 1.920 -1.395 0.00 0.00 +0.113 C ATOM 11 C LIG 1 3.235 0.549 -1.324 0.00 0.00 +0.243 C ATOM 12 C LIG 1 4.405 0.540 -0.333 0.00 0.00 +0.338 C ATOM 13 O LIG 1 4.945 1.571 0.060 0.00 0.00 -0.248 OA ATOM 14 O LIG 1 4.838 -0.670 0.115 0.00 0.00 -0.458 OA ATOM 15 C LIG 1 4.269 -1.947 -0.291 0.00 0.00 +0.190 C ATOM 16 C LIG 1 3.105 -2.307 0.653 0.00 0.00 +0.046 C ATOM 17 C LIG 1 2.188 -3.442 0.166 0.00 0.00 +0.015 C ATOM 18 C LIG 1 1.077 -2.974 -0.788 0.00 0.00 +0.121 C ENDROOT BRANCH 5 19 ATOM 19 N LIG 1 -1.486 0.679 -1.389 0.00 0.00 -0.300 N ATOM 20 H LIG 1 -2.039 1.222 -2.048 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -2.052 0.200 -0.233 0.00 0.00 +0.231 C ATOM 22 O LIG 1 -1.449 -0.567 0.516 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 -3.488 0.693 0.043 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 N LIG 1 -4.165 -0.260 0.957 0.00 0.00 -0.301 NA ATOM 25 H LIG 1 -3.440 -0.759 1.484 0.00 0.00 +0.123 HD BRANCH 24 26 ATOM 26 C LIG 1 -5.034 -1.219 0.261 0.00 0.00 +0.071 C ATOM 27 C LIG 1 -5.889 -2.014 1.281 0.00 0.00 +0.010 C ATOM 28 C LIG 1 -5.017 -3.072 1.981 0.00 0.00 +0.020 C ATOM 29 C LIG 1 -4.475 -4.060 0.934 0.00 0.00 +0.085 C ATOM 30 N LIG 1 -4.803 -3.636 -0.448 0.00 0.00 -0.301 NA ATOM 31 C LIG 1 -6.274 -3.630 -0.603 0.00 0.00 +0.085 C ATOM 32 C LIG 1 -6.959 -2.777 0.477 0.00 0.00 +0.020 C ATOM 33 C LIG 1 -4.291 -2.257 -0.635 0.00 0.00 +0.103 C ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 34 ATOM 34 C LIG 1 -3.400 2.098 0.670 0.00 0.00 +0.063 C BRANCH 34 35 ATOM 35 C LIG 1 -4.666 2.903 0.487 0.00 0.00 -0.045 A ATOM 36 C LIG 1 -5.786 2.660 1.293 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -6.960 3.393 1.115 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -7.025 4.376 0.129 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.918 4.626 -0.679 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.743 3.893 -0.502 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 21 23 ENDBRANCH 5 19 BRANCH 11 41 ATOM 41 O LIG 1 3.702 0.182 -2.625 0.00 0.00 -0.379 OA ATOM 42 H LIG 1 3.087 0.562 -3.279 0.00 0.00 +0.211 HD ENDBRANCH 11 41 BRANCH 10 43 ATOM 43 C LIG 1 1.889 2.351 -0.047 0.00 0.00 +0.029 C BRANCH 43 44 ATOM 44 C LIG 1 0.991 3.608 -0.078 0.00 0.00 -0.009 C ATOM 45 C LIG 1 0.325 3.784 1.304 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -0.233 5.189 1.478 0.00 0.00 +0.000 C ATOM 47 C LIG 1 0.873 6.244 1.424 0.00 0.00 +0.000 C ATOM 48 C LIG 1 2.102 5.795 0.632 0.00 0.00 +0.000 C ATOM 49 C LIG 1 1.726 4.885 -0.532 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 10 43 BRANCH 15 50 ATOM 50 C LIG 1 5.402 -3.008 -0.347 0.00 0.00 +0.129 C BRANCH 50 51 ATOM 51 N LIG 1 5.853 -3.575 0.942 0.00 0.00 -0.295 NA ATOM 52 C LIG 1 6.542 -2.598 1.816 0.00 0.00 +0.112 C ATOM 53 C LIG 1 7.946 -2.201 1.331 0.00 0.00 +0.175 C ATOM 54 O LIG 1 8.782 -3.355 1.172 0.00 0.00 -0.377 OA ATOM 55 C LIG 1 8.190 -4.292 0.264 0.00 0.00 +0.175 C ATOM 56 C LIG 1 6.781 -4.711 0.724 0.00 0.00 +0.112 C ENDBRANCH 50 51 ENDBRANCH 15 50 TORSDOF 11