REMARK Name = BDB041789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.420 -1.452 0.844 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -4.143 -0.584 -0.199 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -5.629 -1.023 -0.359 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -6.498 -0.161 -0.554 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -5.923 -2.404 -0.394 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.899 -3.289 -0.006 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.826 -4.687 -0.045 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.525 -5.093 0.003 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.863 -4.026 0.447 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.673 -2.879 0.491 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.317 -0.972 0.016 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -1.076 -1.067 -0.129 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.916 -1.284 0.977 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.321 -1.403 2.247 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.063 -1.325 2.400 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.878 -1.116 1.290 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.193 -0.750 -1.192 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.288 0.502 -0.858 0.00 0.00 +0.241 C ATOM 19 N LIG 1 1.937 0.484 -1.089 0.00 0.00 -0.307 N ATOM 20 H LIG 1 1.408 1.345 -1.056 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 3.969 -0.507 -0.716 0.00 0.00 -0.271 OA BRANCH 18 24 ATOM 22 C LIG 1 4.026 4.250 -1.577 0.00 0.00 +0.035 C ATOM 23 C LIG 1 3.525 2.841 -1.575 0.00 0.00 -0.020 C ATOM 24 C LIG 1 3.884 1.867 -0.711 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 4.871 2.008 0.427 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 6.265 2.243 0.001 0.00 0.00 -0.296 NA ATOM 27 C LIG 1 6.822 1.035 -0.654 0.00 0.00 +0.100 C ATOM 28 C LIG 1 8.362 0.957 -0.565 0.00 0.00 +0.100 C ATOM 29 N LIG 1 8.851 0.827 0.830 0.00 0.00 -0.293 NA ATOM 30 C LIG 1 7.955 1.541 1.768 0.00 0.00 +0.100 C ATOM 31 C LIG 1 7.117 2.671 1.128 0.00 0.00 +0.100 C BRANCH 29 32 ATOM 32 C LIG 1 10.225 1.364 0.915 0.00 0.00 +0.108 C ATOM 33 C LIG 1 11.231 0.436 0.206 0.00 0.00 +0.181 C ATOM 34 O LIG 1 12.048 0.356 1.408 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 10.930 0.859 2.189 0.00 0.00 +0.181 C ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 36 ATOM 36 C LIG 1 -5.836 -5.682 0.000 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -5.601 -6.927 -0.602 0.00 0.00 +0.028 A ATOM 38 C LIG 1 -6.577 -7.923 -0.549 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -7.774 -7.694 0.127 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.989 -6.475 0.770 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -7.016 -5.474 0.718 0.00 0.00 +0.028 A ENDBRANCH 7 36 BRANCH 2 42 ATOM 42 N LIG 1 -4.134 0.847 0.141 0.00 0.00 -0.299 N ATOM 43 H LIG 1 -5.005 1.195 0.531 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -3.392 1.747 -0.594 0.00 0.00 +0.245 C ATOM 45 O LIG 1 -2.576 1.425 -1.449 0.00 0.00 -0.270 OA BRANCH 44 46 ATOM 46 C LIG 1 -3.667 3.188 -0.335 0.00 0.00 +0.037 A ATOM 47 C LIG 1 -3.456 4.107 -1.373 0.00 0.00 +0.025 A ATOM 48 C LIG 1 -3.720 5.474 -1.185 0.00 0.00 +0.056 A ATOM 49 C LIG 1 -4.172 5.911 0.070 0.00 0.00 +0.012 A ATOM 50 C LIG 1 -4.365 5.001 1.112 0.00 0.00 +0.001 A ATOM 51 C LIG 1 -4.112 3.643 0.912 0.00 0.00 +0.013 A BRANCH 48 52 ATOM 52 C LIG 1 -3.490 6.465 -2.299 0.00 0.00 +0.417 C ATOM 53 F LIG 1 -4.427 7.453 -2.326 0.00 0.00 -0.166 F ATOM 54 F LIG 1 -3.509 5.900 -3.538 0.00 0.00 -0.166 F ATOM 55 F LIG 1 -2.287 7.095 -2.191 0.00 0.00 -0.166 F ENDBRANCH 48 52 ENDBRANCH 44 46 ENDBRANCH 2 42 BRANCH 5 56 ATOM 56 C LIG 1 -7.170 -2.776 -1.067 0.00 0.00 +0.112 C ATOM 57 C LIG 1 -8.428 -2.473 -0.260 0.00 0.00 +0.025 C ENDBRANCH 5 56 TORSDOF 12