REMARK Name = BDB028958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.856 0.625 -1.685 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.893 -0.738 -1.584 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -2.059 -1.089 -0.938 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -2.327 -2.498 -0.734 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -1.308 -3.325 -1.221 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -0.184 -2.816 -1.857 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -1.477 -4.756 -1.085 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -3.345 -2.920 -0.192 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -2.763 0.110 -0.629 0.00 0.00 +0.014 A ATOM 10 N LIG 1 0.076 -1.557 -2.058 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -1.986 1.153 -1.108 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.032 0.324 0.046 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.987 1.196 -0.496 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.220 1.421 0.143 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.491 0.753 1.345 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.537 -0.121 1.885 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -5.863 -0.957 3.361 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.316 -0.333 1.246 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -7.158 2.371 -0.527 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.899 2.867 -1.619 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -8.324 2.677 0.110 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.992 3.271 -0.360 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -8.582 2.211 0.973 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.686 0.935 2.003 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.670 0.353 2.789 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 0.192 1.386 -2.339 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 2.188 0.509 -1.270 0.00 0.00 -0.283 N ATOM 28 H LIG 1 1.831 -0.372 -1.646 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 1.377 1.621 -1.424 0.00 0.00 +0.237 C ATOM 30 O LIG 1 1.557 2.725 -0.914 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 7.417 -1.023 2.357 0.00 0.00 +0.129 C ATOM 32 N LIG 1 7.029 0.139 1.574 0.00 0.00 -0.332 N ATOM 33 C LIG 1 5.820 0.077 0.859 0.00 0.00 +0.034 A ATOM 34 C LIG 1 5.206 1.327 0.746 0.00 0.00 -0.023 A ATOM 35 C LIG 1 4.019 1.516 0.050 0.00 0.00 +0.030 A ATOM 36 C LIG 1 3.405 0.413 -0.548 0.00 0.00 +0.052 A ATOM 37 C LIG 1 4.037 -0.852 -0.443 0.00 0.00 +0.064 A ATOM 38 CL LIG 1 3.352 -2.257 -1.192 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 6.043 2.354 1.435 0.00 0.00 +0.056 C ATOM 40 C LIG 1 5.242 -1.022 0.253 0.00 0.00 +0.045 A ATOM 41 C LIG 1 6.966 1.444 2.262 0.00 0.00 +0.109 C ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 6