REMARK Name = BDB028908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.873 1.963 0.925 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.515 2.272 -0.242 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.647 1.490 -0.329 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.488 1.637 -1.498 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -5.008 2.595 -2.401 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.840 3.308 -2.169 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.773 2.820 -3.608 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.517 0.992 -1.675 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.694 0.665 0.828 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -3.064 3.188 -1.132 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.577 0.985 1.585 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.664 -0.334 1.244 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.241 -1.603 1.660 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.173 -2.567 2.071 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -7.543 -2.272 2.038 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -7.963 -0.999 1.636 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -9.639 -0.577 1.601 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -7.030 -0.036 1.243 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -5.642 -3.875 2.531 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -4.576 -4.321 2.130 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.388 -4.554 3.458 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -7.003 -4.036 4.079 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -5.910 -5.346 3.878 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -8.496 -3.204 2.370 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -8.100 -4.094 2.301 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.657 2.596 1.403 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.240 2.201 -0.533 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.985 2.721 -1.002 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.413 1.957 0.820 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.355 1.326 1.543 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 2.908 0.580 -1.778 0.00 0.00 +0.123 A ATOM 32 N LIG 1 2.880 0.936 -3.081 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 1.854 1.700 -3.518 0.00 0.00 +0.134 A ATOM 34 C LIG 1 0.817 2.136 -2.716 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.424 3.114 -3.406 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 0.822 1.766 -1.370 0.00 0.00 +0.057 A ATOM 37 C LIG 1 1.881 0.974 -0.914 0.00 0.00 +0.068 A BRANCH 31 43 ATOM 38 C LIG 1 8.028 -3.197 0.778 0.00 0.00 +0.105 C ATOM 39 N LIG 1 7.716 -1.867 1.287 0.00 0.00 -0.300 NA ATOM 40 C LIG 1 6.288 -1.519 1.164 0.00 0.00 +0.120 C ATOM 41 C LIG 1 5.921 -0.598 -0.026 0.00 0.00 +0.099 C ATOM 42 C LIG 1 4.424 -0.183 0.044 0.00 0.00 +0.142 C ATOM 43 N LIG 1 3.944 -0.222 -1.344 0.00 0.00 -0.312 N ATOM 44 C LIG 1 5.050 -0.484 -2.254 0.00 0.00 +0.109 C ATOM 45 C LIG 1 6.016 -1.291 -1.392 0.00 0.00 +0.057 C ATOM 46 O LIG 1 6.728 0.604 -0.077 0.00 0.00 -0.369 OA ATOM 47 C LIG 1 7.920 0.546 0.714 0.00 0.00 +0.176 C ATOM 48 C LIG 1 8.578 -0.839 0.679 0.00 0.00 +0.112 C ENDBRANCH 31 43 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7