REMARK Name = BDB029009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.549 -4.296 0.546 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -3.917 -3.232 -0.203 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -4.440 -1.941 -0.061 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -5.411 -1.671 0.638 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -3.727 -0.955 -0.845 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -3.853 0.449 -1.014 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -2.886 0.825 -1.933 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -2.185 -0.297 -2.304 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.686 -1.383 -1.639 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -2.201 -2.641 -1.769 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.846 -3.507 -1.043 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.751 1.397 -0.384 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.832 1.467 1.014 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.693 2.379 1.650 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.482 3.227 0.859 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.397 3.155 -0.539 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -7.363 4.198 -1.522 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.538 2.251 -1.160 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -5.688 2.378 3.143 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -4.896 1.697 3.786 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.593 3.169 3.786 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.566 3.216 4.794 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.202 3.793 3.267 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.337 4.138 1.436 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.780 4.618 0.708 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -1.099 -0.337 -3.266 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 0.257 -0.262 -2.594 0.00 0.00 +0.237 C ATOM 28 N LIG 1 0.608 -1.416 -1.911 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.121 -2.127 -1.814 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 0.948 0.749 -2.703 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 1.819 -1.680 -1.218 0.00 0.00 +0.057 A ATOM 32 C LIG 1 1.940 -2.865 -0.492 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 0.677 -4.034 -0.402 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 3.130 -3.107 0.170 0.00 0.00 +0.134 A ATOM 35 N LIG 1 4.187 -2.264 0.163 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 4.083 -1.106 -0.525 0.00 0.00 +0.123 A ATOM 37 C LIG 1 2.915 -0.809 -1.235 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 5.177 -0.250 -0.540 0.00 0.00 -0.312 N ATOM 39 C LIG 1 6.402 -0.734 0.122 0.00 0.00 +0.132 C ATOM 40 C LIG 1 7.575 0.203 -0.193 0.00 0.00 +0.134 C ATOM 41 N LIG 1 7.297 1.568 0.153 0.00 0.00 -0.258 N ATOM 42 C LIG 1 8.353 2.127 0.818 0.00 0.00 +0.403 C ATOM 43 O LIG 1 9.377 1.220 0.888 0.00 0.00 -0.448 OA ATOM 44 O LIG 1 8.393 3.242 1.308 0.00 0.00 -0.226 OA ATOM 45 C LIG 1 5.923 2.012 0.281 0.00 0.00 +0.130 C ATOM 46 C LIG 1 8.837 -0.077 0.588 0.00 0.00 +0.258 C ATOM 47 C LIG 1 4.961 1.214 -0.622 0.00 0.00 +0.125 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7