REMARK Name = BDB041788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.337 -1.457 -0.058 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.242 -0.267 0.324 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.290 -0.724 1.379 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.488 -0.061 2.403 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -5.027 -1.891 1.078 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.484 -2.740 0.099 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -5.020 -3.877 -0.504 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -4.021 -4.642 -1.034 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.960 -3.835 -1.057 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.201 -2.620 -0.397 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.816 -1.240 -2.223 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.058 -1.480 -1.150 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.435 -1.206 -1.254 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.921 -0.688 -2.465 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -1.059 -0.443 -3.535 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.303 -0.712 -3.413 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.295 -1.484 -2.079 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.304 -0.215 -1.485 0.00 0.00 +0.241 C ATOM 19 N LIG 1 2.939 -0.350 -1.463 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.404 0.199 -0.807 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.058 -0.986 -2.070 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 4.193 2.096 -0.656 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.835 0.912 -0.656 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 6.145 0.606 0.065 0.00 0.00 +0.088 C ATOM 25 C LIG 1 5.805 -0.171 1.350 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 N LIG 1 6.923 1.821 0.421 0.00 0.00 -0.294 NA ATOM 27 C LIG 1 8.306 1.463 0.879 0.00 0.00 +0.097 C ATOM 28 C LIG 1 8.813 2.514 -0.058 0.00 0.00 +0.043 C ATOM 29 C LIG 1 9.298 3.820 0.478 0.00 0.00 +0.171 C ATOM 30 O LIG 1 10.602 3.594 -0.141 0.00 0.00 -0.378 OA ATOM 31 C LIG 1 10.121 2.355 -0.745 0.00 0.00 +0.171 C ATOM 32 C LIG 1 7.523 2.439 -0.811 0.00 0.00 +0.097 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 33 ATOM 33 C LIG 1 -6.374 -4.239 -0.749 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -7.390 -3.274 -0.772 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -8.708 -3.652 -1.043 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -9.015 -4.986 -1.307 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -8.004 -5.945 -1.320 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -6.685 -5.574 -1.051 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -2.471 0.849 0.874 0.00 0.00 -0.297 N ATOM 40 H LIG 1 -2.179 0.791 1.848 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -2.613 2.141 0.390 0.00 0.00 +0.282 C ATOM 42 O LIG 1 -3.186 2.400 -0.664 0.00 0.00 -0.267 OA BRANCH 41 43 ATOM 43 C LIG 1 -2.010 3.209 1.278 0.00 0.00 +0.216 A ATOM 44 N LIG 1 -2.128 4.496 0.897 0.00 0.00 -0.219 NA ATOM 45 C LIG 1 -1.602 5.428 1.729 0.00 0.00 +0.147 A ATOM 46 C LIG 1 -0.952 5.071 2.902 0.00 0.00 +0.052 A ATOM 47 C LIG 1 -0.882 3.726 3.192 0.00 0.00 +0.115 A ATOM 48 N LIG 1 -1.399 2.771 2.404 0.00 0.00 -0.232 NA BRANCH 45 49 ATOM 49 C LIG 1 -1.695 6.902 1.363 0.00 0.00 +0.434 C ATOM 50 F LIG 1 -2.018 7.679 2.439 0.00 0.00 -0.164 F ATOM 51 F LIG 1 -2.620 7.192 0.409 0.00 0.00 -0.164 F ATOM 52 F LIG 1 -0.508 7.396 0.904 0.00 0.00 -0.164 F ENDBRANCH 45 49 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 53 ATOM 53 C LIG 1 -5.992 -2.335 2.089 0.00 0.00 +0.112 C ATOM 54 C LIG 1 -5.322 -3.091 3.231 0.00 0.00 +0.025 C ENDBRANCH 5 53 TORSDOF 11