REMARK Name = BDB037877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.544 1.726 0.604 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.501 1.003 -0.006 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.379 -0.327 -0.390 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.611 -0.715 -0.974 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.453 0.325 -0.958 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.865 -1.127 -0.175 0.00 0.00 +0.057 C ATOM 7 C LIG 1 2.043 -0.134 -0.224 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.809 1.329 -0.311 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.791 1.060 0.726 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.676 1.444 1.501 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.963 -2.044 -1.526 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.304 -2.371 -1.724 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.689 -3.673 -2.206 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.181 -3.707 -2.364 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.709 -2.351 -1.982 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.289 -3.882 -3.563 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.508 -1.585 -1.361 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.080 -2.864 -1.788 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -4.678 -1.481 0.105 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -4.820 -1.399 1.256 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.644 2.498 -0.052 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -2.158 3.789 -0.717 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -2.620 5.015 0.051 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -3.921 4.779 0.573 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -3.912 3.867 1.671 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -3.075 2.616 1.413 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.338 -0.743 0.098 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.518 -0.876 1.084 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 4.377 -0.755 -0.804 0.00 0.00 +0.245 C ATOM 30 O LIG 1 4.242 -0.495 -1.995 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.716 -1.134 -0.275 0.00 0.00 +0.039 A ATOM 32 C LIG 1 6.093 -0.860 1.050 0.00 0.00 +0.043 A ATOM 33 C LIG 1 7.375 -1.240 1.498 0.00 0.00 +0.103 A ATOM 34 C LIG 1 8.246 -1.866 0.600 0.00 0.00 +0.060 A ATOM 35 S LIG 1 9.700 -2.178 1.470 0.00 0.00 +0.037 S ATOM 36 N LIG 1 9.121 -1.511 2.888 0.00 0.00 -0.109 NA ATOM 37 C LIG 1 7.897 -2.130 -0.730 0.00 0.00 +0.019 A ATOM 38 N LIG 1 7.888 -1.049 2.777 0.00 0.00 -0.141 NA ATOM 39 C LIG 1 6.618 -1.750 -1.152 0.00 0.00 +0.014 A ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 40 ATOM 40 C LIG 1 0.911 -2.008 1.067 0.00 0.00 -0.001 C ATOM 41 C LIG 1 0.586 -1.494 2.453 0.00 0.00 +0.004 C ATOM 42 C LIG 1 -0.317 -2.505 1.799 0.00 0.00 +0.004 C ENDBRANCH 6 40 BRANCH 1 44 ATOM 43 C LIG 1 1.347 4.081 0.612 0.00 0.00 +0.025 C ATOM 44 C LIG 1 0.478 3.016 1.275 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 7