REMARK Name = BDB023845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.319 0.273 2.229 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.767 1.262 1.396 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -2.884 0.786 0.733 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.530 1.647 -0.242 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -2.916 2.884 -0.316 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -3.299 3.932 -1.220 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -2.599 5.159 -0.660 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -1.341 4.606 0.004 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -1.770 3.226 0.403 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -4.492 1.312 -0.926 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.119 -0.542 1.180 0.00 0.00 +0.018 A ATOM 12 N LIG 1 -1.158 2.466 1.257 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -2.140 -0.823 2.119 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -4.141 -1.495 0.796 0.00 0.00 +0.031 A ATOM 15 C LIG 1 -3.831 -2.774 0.354 0.00 0.00 +0.178 A ATOM 16 O LIG 1 -2.581 -3.308 0.229 0.00 0.00 -0.452 OA ATOM 17 C LIG 1 -2.883 -4.616 -0.291 0.00 0.00 +0.467 C ATOM 18 O LIG 1 -4.293 -4.863 -0.424 0.00 0.00 -0.449 OA ATOM 19 C LIG 1 -4.811 -3.667 -0.026 0.00 0.00 +0.209 A ATOM 20 C LIG 1 -6.152 -3.338 0.018 0.00 0.00 +0.175 A ATOM 21 C LIG 1 -6.499 -2.048 0.443 0.00 0.00 +0.082 A ATOM 22 C LIG 1 -5.497 -1.139 0.843 0.00 0.00 +0.029 A BRANCH 21 23 ATOM 23 C LIG 1 -7.905 -1.581 0.496 0.00 0.00 +0.245 C ATOM 24 O LIG 1 -8.292 -0.773 1.328 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 -8.753 -2.085 -0.456 0.00 0.00 -0.325 N ATOM 26 H LIG 1 -9.645 -1.604 -0.507 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -8.365 -2.373 -1.350 0.00 0.00 +0.145 HD ENDBRANCH 21 23 BRANCH 20 28 ATOM 28 O LIG 1 -7.068 -4.290 -0.334 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 -7.952 -3.998 -0.041 0.00 0.00 +0.292 HD ENDBRANCH 20 28 ENDBRANCH 11 14 BRANCH 1 30 ATOM 30 C LIG 1 -0.122 0.349 3.052 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 1.148 -0.335 1.052 0.00 0.00 -0.283 N ATOM 32 H LIG 1 0.263 -0.751 0.768 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 1.186 0.318 2.273 0.00 0.00 +0.237 C ATOM 34 O LIG 1 2.206 0.780 2.786 0.00 0.00 -0.274 OA BRANCH 31 41 ATOM 35 C LIG 1 4.461 -0.126 -0.700 0.00 0.00 +0.126 A ATOM 36 N LIG 1 4.210 -0.851 -1.806 0.00 0.00 -0.203 NA ATOM 37 C LIG 1 2.980 -1.390 -1.953 0.00 0.00 +0.235 A ATOM 38 F LIG 1 2.774 -2.109 -3.069 0.00 0.00 -0.182 F ATOM 39 C LIG 1 1.950 -1.247 -1.039 0.00 0.00 +0.116 A ATOM 40 CL LIG 1 0.414 -1.984 -1.327 0.00 0.00 -0.077 Cl ATOM 41 C LIG 1 2.197 -0.494 0.110 0.00 0.00 +0.060 A ATOM 42 C LIG 1 3.462 0.077 0.261 0.00 0.00 +0.068 A BRANCH 35 45 ATOM 43 C LIG 1 6.178 1.567 -2.702 0.00 0.00 +0.029 C ATOM 44 C LIG 1 6.607 0.465 -1.730 0.00 0.00 +0.086 C ATOM 45 N LIG 1 5.716 0.474 -0.538 0.00 0.00 -0.310 N ATOM 46 C LIG 1 6.393 0.204 0.752 0.00 0.00 +0.122 C ATOM 47 C LIG 1 7.581 -0.763 0.563 0.00 0.00 +0.100 C ATOM 48 N LIG 1 8.630 -0.284 -0.359 0.00 0.00 -0.313 NA ATOM 49 H LIG 1 8.986 -1.087 -0.877 0.00 0.00 +0.122 HD ATOM 50 C LIG 1 8.087 0.705 -1.311 0.00 0.00 +0.103 C ENDBRANCH 35 45 ENDBRANCH 31 41 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 7