REMARK Name = BDB041784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.204 0.042 0.290 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.339 0.784 -0.450 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.613 -0.105 -0.511 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.728 0.367 -0.262 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.437 -1.431 -0.980 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.124 -1.941 -0.945 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.614 -3.152 -1.416 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.427 -3.438 -0.808 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.070 -2.301 -0.213 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.070 -1.317 -0.305 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.202 1.393 1.388 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.067 0.795 1.383 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.838 0.699 0.209 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.307 1.224 -0.979 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.941 1.850 -0.984 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.686 1.942 0.193 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.972 1.471 2.687 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.999 0.117 2.390 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.399 1.345 2.509 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.929 2.179 2.298 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 3.424 -0.958 2.494 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 6.248 0.876 2.878 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.448 0.189 2.037 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 5.858 -0.633 0.820 0.00 0.00 +0.088 C ATOM 25 C LIG 1 5.013 -0.264 -0.417 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 N LIG 1 7.322 -0.609 0.553 0.00 0.00 -0.291 NA ATOM 27 C LIG 1 7.804 0.587 -0.141 0.00 0.00 +0.106 C BRANCH 26 28 ATOM 28 C LIG 1 7.776 -1.911 -0.002 0.00 0.00 +0.108 C ATOM 29 C LIG 1 9.306 -2.031 0.036 0.00 0.00 +0.181 C ATOM 30 O LIG 1 9.400 -1.826 -1.402 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 7.960 -1.971 -1.525 0.00 0.00 +0.181 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -3.061 -3.993 -2.472 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -3.844 -3.488 -3.516 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -4.249 -4.328 -4.558 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -3.863 -5.667 -4.568 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.056 -6.167 -3.547 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -2.643 -5.331 -2.507 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.663 2.136 0.021 0.00 0.00 -0.297 N ATOM 39 H LIG 1 -4.217 2.717 -0.604 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.768 2.502 1.353 0.00 0.00 +0.282 C ATOM 41 O LIG 1 -3.378 1.803 2.282 0.00 0.00 -0.267 OA BRANCH 40 42 ATOM 42 C LIG 1 -4.415 3.855 1.573 0.00 0.00 +0.216 A ATOM 43 N LIG 1 -4.411 4.363 2.822 0.00 0.00 -0.219 NA ATOM 44 C LIG 1 -5.000 5.576 2.985 0.00 0.00 +0.147 A ATOM 45 C LIG 1 -5.589 6.250 1.925 0.00 0.00 +0.052 A ATOM 46 C LIG 1 -5.527 5.641 0.691 0.00 0.00 +0.115 A ATOM 47 N LIG 1 -4.942 4.450 0.478 0.00 0.00 -0.232 NA BRANCH 44 48 ATOM 48 C LIG 1 -5.044 6.210 4.370 0.00 0.00 +0.434 C ATOM 49 F LIG 1 -4.686 7.529 4.341 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -4.223 5.626 5.287 0.00 0.00 -0.164 F ATOM 51 F LIG 1 -6.299 6.185 4.909 0.00 0.00 -0.164 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -5.632 -2.287 -1.011 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -6.646 -1.897 -2.081 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 12