REMARK Name = BDB017575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.631 0.475 0.208 0.00 0.00 -0.326 N ATOM 2 C LIG 1 2.237 1.331 1.345 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.988 0.793 2.081 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.175 0.567 1.198 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.229 -0.059 -0.085 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.680 -0.594 -0.143 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.716 -0.497 -0.279 0.00 0.00 +0.038 A ATOM 8 C LIG 1 6.043 -0.983 0.846 0.00 0.00 +0.035 A ATOM 9 C LIG 1 4.690 -0.682 1.048 0.00 0.00 +0.063 A ATOM 10 CL LIG 1 3.953 -1.342 2.468 0.00 0.00 -0.082 Cl ATOM 11 C LIG 1 3.980 0.110 0.122 0.00 0.00 +0.048 A ATOM 12 C LIG 1 4.674 0.568 -1.012 0.00 0.00 +0.025 A ATOM 13 C LIG 1 6.024 0.271 -1.218 0.00 0.00 +0.015 A BRANCH 7 16 ATOM 14 N LIG 1 8.924 0.050 -1.158 0.00 0.00 -0.312 N ATOM 15 H LIG 1 8.550 0.965 -1.368 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 8.153 -0.848 -0.448 0.00 0.00 +0.244 C ATOM 17 O LIG 1 8.595 -1.872 0.058 0.00 0.00 -0.270 OA BRANCH 14 19 ATOM 18 C LIG 1 11.118 0.369 -0.102 0.00 0.00 +0.024 C ATOM 19 C LIG 1 10.352 -0.140 -1.310 0.00 0.00 +0.101 C ENDBRANCH 14 19 ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 20 ATOM 20 C LIG 1 -1.215 -0.197 1.902 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 -2.556 -0.173 1.199 0.00 0.00 -0.031 A ATOM 22 C LIG 1 -3.129 1.030 0.788 0.00 0.00 +0.031 A ATOM 23 C LIG 1 -4.379 1.042 0.161 0.00 0.00 +0.051 A ATOM 24 C LIG 1 -5.130 -0.136 -0.041 0.00 0.00 +0.023 A ATOM 25 C LIG 1 -6.496 0.032 -0.627 0.00 0.00 +0.045 A ATOM 26 N LIG 1 -7.406 -1.024 -0.577 0.00 0.00 -0.343 N ATOM 27 H LIG 1 -7.284 -1.580 0.265 0.00 0.00 +0.146 HD ATOM 28 C LIG 1 -8.816 -0.825 -0.898 0.00 0.00 +0.102 C ATOM 29 C LIG 1 -8.937 0.123 -2.082 0.00 0.00 +0.023 C ATOM 30 C LIG 1 -8.212 1.437 -1.786 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -6.867 1.222 -1.143 0.00 0.00 +0.038 A ATOM 32 C LIG 1 -5.996 2.418 -1.031 0.00 0.00 +0.254 A ATOM 33 O LIG 1 -6.312 3.502 -1.514 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 -4.513 -1.365 0.304 0.00 0.00 -0.039 A ATOM 35 C LIG 1 -5.101 -2.721 0.007 0.00 0.00 +0.044 C ATOM 36 N LIG 1 -4.846 2.270 -0.317 0.00 0.00 -0.322 N ATOM 37 H LIG 1 -4.276 3.099 -0.232 0.00 0.00 +0.169 HD ATOM 38 C LIG 1 -3.254 -1.359 0.948 0.00 0.00 +0.009 A ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 5