REMARK Name = BDB019272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.770 -0.909 -0.718 0.00 0.00 -0.275 NA ATOM 2 C LIG 1 -0.069 -2.102 -0.416 0.00 0.00 +0.134 C ATOM 3 C LIG 1 0.461 -2.924 0.735 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.696 -4.231 0.303 0.00 0.00 +0.040 A ATOM 5 C LIG 1 1.177 -5.215 1.140 0.00 0.00 +0.043 A ATOM 6 C LIG 1 1.428 -4.853 2.464 0.00 0.00 +0.043 A ATOM 7 C LIG 1 1.202 -3.542 2.918 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 2.031 -6.035 3.563 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 0.392 -4.358 -1.045 0.00 0.00 -0.283 N ATOM 10 H LIG 1 0.489 -5.199 -1.594 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 0.716 -2.561 2.048 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -0.060 -3.156 -1.581 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -0.359 -2.972 -2.751 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -1.470 -1.491 -0.181 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -1.557 -0.446 -1.299 0.00 0.00 +0.084 C ATOM 16 C LIG 1 -2.222 0.811 -0.913 0.00 0.00 +0.116 A ATOM 17 N LIG 1 -3.446 1.187 -0.654 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 -3.328 2.538 -0.368 0.00 0.00 +0.090 A ATOM 19 C LIG 1 -1.999 2.971 -0.468 0.00 0.00 +0.069 A ATOM 20 C LIG 1 -1.598 4.285 -0.230 0.00 0.00 +0.029 A ATOM 21 C LIG 1 -2.607 5.190 0.124 0.00 0.00 +0.017 A ATOM 22 C LIG 1 -3.949 4.790 0.232 0.00 0.00 +0.061 A ATOM 23 C LIG 1 -4.324 3.459 -0.013 0.00 0.00 +0.044 A ATOM 24 N LIG 1 -1.345 1.843 -0.819 0.00 0.00 -0.326 N ATOM 25 C LIG 1 0.029 1.481 -1.081 0.00 0.00 +0.143 C ATOM 26 C LIG 1 -0.072 -0.003 -1.530 0.00 0.00 +0.089 C ENDROOT BRANCH 14 27 ATOM 27 C LIG 1 -2.625 -2.473 -0.070 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -3.037 -2.898 1.205 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -2.408 -2.416 2.289 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -4.079 -3.812 1.367 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -4.557 -4.327 2.939 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -4.736 -4.323 0.251 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -4.343 -3.917 -1.023 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -3.297 -3.002 -1.183 0.00 0.00 +0.007 A ENDBRANCH 14 27 BRANCH 22 35 ATOM 35 C LIG 1 -4.949 5.816 0.612 0.00 0.00 +0.337 C ATOM 36 O LIG 1 -4.714 6.987 0.847 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 -6.201 5.330 0.682 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 -6.743 6.104 0.939 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 22 35 BRANCH 1 39 ATOM 39 C LIG 1 2.074 -1.196 -1.328 0.00 0.00 +0.121 C BRANCH 39 42 ATOM 40 C LIG 1 4.298 1.674 -0.114 0.00 0.00 -0.022 A ATOM 41 C LIG 1 3.475 0.538 -0.131 0.00 0.00 +0.010 A ATOM 42 C LIG 1 2.975 0.020 -1.337 0.00 0.00 -0.033 A ATOM 43 C LIG 1 3.305 0.658 -2.540 0.00 0.00 +0.005 A ATOM 44 C LIG 1 4.111 1.796 -2.534 0.00 0.00 +0.001 A ATOM 45 C LIG 1 4.598 2.304 -1.329 0.00 0.00 +0.006 A BRANCH 40 46 ATOM 46 C LIG 1 4.783 2.230 1.204 0.00 0.00 +0.194 C BRANCH 46 48 ATOM 47 C LIG 1 6.506 3.427 2.274 0.00 0.00 +0.194 C ATOM 48 O LIG 1 6.035 2.897 1.043 0.00 0.00 -0.378 OA ENDBRANCH 46 48 ENDBRANCH 40 46 ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 7