REMARK Name = BDB041786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.606 0.204 -0.316 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.071 -0.181 -0.012 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.997 0.538 -1.033 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.850 -0.095 -1.663 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.830 1.934 -1.163 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.624 2.464 -0.678 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.232 3.789 -0.499 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.870 3.869 -0.429 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.472 2.612 -0.227 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.527 1.693 -0.343 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.739 -1.099 1.020 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.714 -0.653 0.169 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.550 -0.276 0.663 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.766 -0.343 2.046 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.245 -0.778 2.904 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.490 -1.147 2.397 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 3.118 -1.446 0.498 0.00 0.00 +0.142 C BRANCH 17 19 ATOM 18 C LIG 1 3.926 -1.553 -1.883 0.00 0.00 +0.243 C ATOM 19 N LIG 1 3.123 -2.019 -0.851 0.00 0.00 -0.296 N ATOM 20 C LIG 1 2.606 -3.374 -0.978 0.00 0.00 +0.132 C ATOM 21 O LIG 1 4.152 -2.190 -2.912 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 3.726 0.874 -1.850 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.529 -0.198 -1.747 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.029 -0.150 -1.690 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.533 -0.400 -0.329 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 6.496 0.844 0.503 0.00 0.00 +0.097 C ATOM 27 C LIG 1 7.906 0.528 0.896 0.00 0.00 +0.043 C ATOM 28 C LIG 1 8.887 1.609 1.174 0.00 0.00 +0.171 C ATOM 29 O LIG 1 9.130 1.062 2.505 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 8.196 -0.032 2.249 0.00 0.00 +0.171 C ATOM 31 C LIG 1 8.027 -0.343 -0.316 0.00 0.00 +0.097 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 -3.010 4.951 -0.240 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -4.312 4.851 0.269 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -5.047 6.008 0.543 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -4.482 7.264 0.326 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.177 7.370 -0.151 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -2.436 6.218 -0.424 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.308 -1.627 -0.105 0.00 0.00 -0.299 N ATOM 39 H LIG 1 -3.623 -1.954 -1.012 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.727 -2.343 0.997 0.00 0.00 +0.245 C ATOM 41 O LIG 1 -3.798 -1.868 2.125 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 -4.141 -3.752 0.753 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -5.040 -4.347 1.650 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -5.465 -5.673 1.468 0.00 0.00 +0.056 A ATOM 45 C LIG 1 -4.954 -6.404 0.383 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -4.049 -5.820 -0.505 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -3.640 -4.498 -0.321 0.00 0.00 +0.013 A BRANCH 44 48 ATOM 48 C LIG 1 -6.420 -6.312 2.445 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -5.776 -6.908 3.485 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -7.191 -7.283 1.877 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -7.293 -5.426 2.999 0.00 0.00 -0.166 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -4.668 2.613 -2.158 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -4.135 2.432 -3.574 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11