REMARK Name = BDB029012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.830 0.522 -1.957 0.00 0.00 -0.322 N ATOM 2 C LIG 1 1.803 -0.847 -1.910 0.00 0.00 +0.149 A ATOM 3 C LIG 1 2.887 -1.271 -1.174 0.00 0.00 +0.091 A ATOM 4 C LIG 1 3.080 -2.695 -0.997 0.00 0.00 +0.263 A ATOM 5 N LIG 1 2.061 -3.459 -1.579 0.00 0.00 -0.302 N ATOM 6 C LIG 1 1.019 -2.881 -2.290 0.00 0.00 +0.204 A ATOM 7 C LIG 1 2.148 -4.898 -1.451 0.00 0.00 +0.153 C ATOM 8 O LIG 1 4.047 -3.176 -0.415 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 3.598 -0.119 -0.745 0.00 0.00 +0.014 A ATOM 10 N LIG 1 0.841 -1.607 -2.487 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.920 0.977 -1.254 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 4.781 0.004 0.086 0.00 0.00 -0.013 A ATOM 13 C LIG 1 4.822 -0.606 1.347 0.00 0.00 +0.025 A ATOM 14 C LIG 1 5.956 -0.501 2.172 0.00 0.00 +0.080 A ATOM 15 C LIG 1 7.061 0.228 1.711 0.00 0.00 +0.147 A ATOM 16 C LIG 1 7.016 0.838 0.449 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 8.372 1.742 -0.127 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 5.886 0.732 -0.360 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 5.885 -1.178 3.502 0.00 0.00 +0.245 C ATOM 20 O LIG 1 4.851 -1.699 3.906 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 7.011 -1.198 4.270 0.00 0.00 -0.325 N ATOM 22 H LIG 1 6.961 -1.604 5.192 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 7.847 -0.700 3.981 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 8.193 0.361 2.483 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 8.827 0.902 1.973 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 0.876 1.354 -2.670 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -1.188 0.374 -1.848 0.00 0.00 -0.282 N ATOM 28 H LIG 1 -0.743 -0.485 -2.185 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.424 1.526 -1.908 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -0.734 2.618 -1.436 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -4.474 0.965 -0.152 0.00 0.00 +0.124 A ATOM 32 N LIG 1 -4.961 -0.293 -0.091 0.00 0.00 -0.237 NA ATOM 33 C LIG 1 -4.210 -1.286 -0.618 0.00 0.00 +0.153 A ATOM 34 C LIG 1 -2.976 -1.085 -1.200 0.00 0.00 +0.163 A ATOM 35 F LIG 1 -2.288 -2.123 -1.700 0.00 0.00 -0.202 F ATOM 36 C LIG 1 -2.457 0.204 -1.252 0.00 0.00 +0.074 A ATOM 37 C LIG 1 -3.223 1.240 -0.721 0.00 0.00 +0.069 A BRANCH 31 40 ATOM 38 C LIG 1 -7.335 1.311 -0.781 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -6.686 1.928 0.455 0.00 0.00 +0.097 C ATOM 40 N LIG 1 -5.199 2.036 0.407 0.00 0.00 -0.308 N ATOM 41 C LIG 1 -4.609 2.339 1.744 0.00 0.00 +0.135 C ATOM 42 C LIG 1 -5.655 2.922 2.706 0.00 0.00 +0.179 C ATOM 43 O LIG 1 -6.762 2.036 2.940 0.00 0.00 -0.376 OA ATOM 44 C LIG 1 -7.143 1.276 1.774 0.00 0.00 +0.182 C ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7