REMARK Name = BDB041659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.044 -0.531 1.295 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.012 0.223 0.367 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.201 -0.687 -0.054 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.350 -0.233 -0.100 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.894 -1.993 -0.488 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.660 -2.526 -0.089 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.109 -3.793 -0.292 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.754 -3.739 -0.134 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.557 -2.624 0.571 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.722 -1.842 0.662 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.241 1.461 0.994 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.024 0.847 0.661 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.727 0.150 1.623 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.217 0.063 2.930 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.002 0.654 3.264 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.729 1.346 2.300 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.038 2.199 -0.051 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.335 1.355 -0.344 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.003 1.313 -0.660 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.653 0.572 -1.249 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.857 2.211 0.357 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 4.718 -0.992 -0.934 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.152 0.281 -0.983 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.449 0.772 -1.585 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.391 -0.292 -1.998 0.00 0.00 -0.292 NA ATOM 26 C LIG 1 8.115 -0.853 -0.817 0.00 0.00 +0.160 C ATOM 27 C LIG 1 9.559 -0.363 -0.882 0.00 0.00 +0.262 C ATOM 28 F LIG 1 10.000 0.107 0.301 0.00 0.00 -0.204 F ATOM 29 F LIG 1 10.384 -1.371 -1.254 0.00 0.00 -0.204 F ATOM 30 C LIG 1 9.560 0.715 -1.935 0.00 0.00 +0.092 C ATOM 31 C LIG 1 8.460 0.243 -2.865 0.00 0.00 +0.091 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -2.728 -5.067 -0.418 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -2.004 -6.128 -0.983 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -2.579 -7.396 -1.074 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -3.865 -7.617 -0.586 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.576 -6.575 0.007 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -4.007 -5.303 0.103 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.555 1.442 0.982 0.00 0.00 -0.299 N ATOM 39 H LIG 1 -4.489 1.354 1.367 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.176 2.689 0.531 0.00 0.00 +0.245 C ATOM 41 O LIG 1 -2.303 2.867 -0.311 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 -3.918 3.852 1.094 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -3.950 5.043 0.356 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -4.632 6.171 0.840 0.00 0.00 +0.056 A ATOM 45 C LIG 1 -5.267 6.094 2.089 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -5.226 4.915 2.835 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -4.551 3.797 2.342 0.00 0.00 +0.013 A BRANCH 44 48 ATOM 48 C LIG 1 -4.645 7.449 0.038 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -4.862 7.239 -1.289 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -3.469 8.128 0.125 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -5.611 8.323 0.436 0.00 0.00 -0.166 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -4.809 -2.578 -1.468 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -4.725 -1.872 -2.817 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11