REMARK Name = BDB029018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.391 0.509 -2.056 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.237 0.836 -1.032 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.094 -0.223 -0.831 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.086 -0.090 0.207 0.00 0.00 +0.262 A ATOM 5 N LIG 1 -4.025 1.129 0.857 0.00 0.00 -0.306 N ATOM 6 H LIG 1 -4.678 1.218 1.619 0.00 0.00 +0.170 HD ATOM 7 C LIG 1 -3.103 2.132 0.566 0.00 0.00 +0.143 A ATOM 8 O LIG 1 -4.912 -0.945 0.508 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -2.758 -1.239 -1.764 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.183 2.007 -0.353 0.00 0.00 -0.211 NA ATOM 11 C LIG 1 -1.700 -0.749 -2.515 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -3.322 -2.562 -1.964 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -3.494 -3.425 -0.878 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -4.055 -4.697 -1.061 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -4.415 -5.126 -2.346 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -4.245 -4.259 -3.431 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -4.686 -4.729 -5.035 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -3.703 -2.985 -3.243 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -4.234 -5.542 0.145 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -3.476 -5.481 1.102 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -5.311 -6.389 0.143 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -5.505 -6.807 1.048 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.131 -6.136 -0.400 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -4.913 -6.383 -2.582 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -4.755 -6.941 -1.795 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 7 26 ATOM 26 C LIG 1 -3.197 3.385 1.373 0.00 0.00 +0.017 A ATOM 27 C LIG 1 -2.058 4.192 1.502 0.00 0.00 +0.011 A ATOM 28 C LIG 1 -2.107 5.369 2.250 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -3.297 5.756 2.864 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.440 4.972 2.723 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -4.396 3.791 1.976 0.00 0.00 +0.011 A ENDBRANCH 7 26 BRANCH 1 32 ATOM 32 C LIG 1 -0.337 1.366 -2.572 0.00 0.00 +0.219 C BRANCH 32 35 ATOM 33 N LIG 1 0.922 1.330 -0.479 0.00 0.00 -0.283 N ATOM 34 H LIG 1 -0.006 1.459 -0.072 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 0.985 1.167 -1.853 0.00 0.00 +0.237 C ATOM 36 O LIG 1 2.003 0.919 -2.497 0.00 0.00 -0.274 OA BRANCH 33 42 ATOM 37 C LIG 1 4.338 1.005 1.046 0.00 0.00 +0.123 A ATOM 38 N LIG 1 4.022 0.996 2.360 0.00 0.00 -0.239 NA ATOM 39 C LIG 1 2.720 1.077 2.718 0.00 0.00 +0.134 A ATOM 40 C LIG 1 1.676 1.183 1.820 0.00 0.00 +0.080 A ATOM 41 CL LIG 1 0.059 1.253 2.409 0.00 0.00 -0.080 Cl ATOM 42 C LIG 1 1.981 1.210 0.459 0.00 0.00 +0.057 A ATOM 43 C LIG 1 3.327 1.129 0.086 0.00 0.00 +0.068 A BRANCH 37 46 ATOM 44 C LIG 1 6.348 0.876 -1.708 0.00 0.00 +0.030 C ATOM 45 C LIG 1 6.017 0.038 -0.472 0.00 0.00 +0.097 C ATOM 46 N LIG 1 5.693 0.942 0.669 0.00 0.00 -0.308 N ATOM 47 C LIG 1 6.629 0.808 1.804 0.00 0.00 +0.135 C ATOM 48 C LIG 1 6.789 -0.670 2.197 0.00 0.00 +0.179 C ATOM 49 O LIG 1 7.096 -1.554 1.103 0.00 0.00 -0.376 OA ATOM 50 C LIG 1 7.232 -0.871 -0.147 0.00 0.00 +0.182 C ENDBRANCH 37 46 ENDBRANCH 33 42 ENDBRANCH 32 35 ENDBRANCH 1 32 TORSDOF 8