REMARK Name = BDB041005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -8.070 -1.200 1.812 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -6.727 -0.942 1.482 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -6.215 -0.993 0.199 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -4.811 -1.099 0.371 0.00 0.00 +0.086 A ATOM 5 N LIG 1 -4.475 -1.000 1.669 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -7.105 -1.128 -0.994 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -8.556 -0.735 -0.622 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -5.637 -0.697 2.313 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -8.959 -1.379 0.723 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -10.056 -1.928 0.848 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -6.497 -0.338 -2.144 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -6.027 0.986 -2.012 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -5.493 1.671 -3.104 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -5.422 1.039 -4.339 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -4.902 1.694 -5.386 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -5.883 -0.260 -4.503 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -6.426 -0.944 -3.413 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -5.575 -0.090 3.596 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -6.603 0.748 4.046 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.515 1.348 5.305 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.396 1.131 6.108 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.353 0.329 5.649 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.434 -0.271 4.391 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -8.798 0.709 -0.483 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -8.380 1.175 0.310 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -9.323 1.448 -1.519 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -9.694 0.962 -2.579 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -9.364 2.921 -1.312 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -9.552 3.487 -0.045 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -9.542 4.884 0.119 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -9.369 5.701 -1.010 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -9.204 5.137 -2.276 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -9.204 3.750 -2.428 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -9.744 5.501 1.482 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -8.954 6.590 1.694 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -9.460 4.637 2.498 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -11.024 5.913 1.685 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -9.656 -1.058 3.748 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -8.485 -1.784 3.097 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -3.753 -1.340 -0.668 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 N LIG 1 -2.582 -1.904 -0.029 0.00 0.00 -0.310 N ATOM 42 H LIG 1 -2.558 -1.836 0.982 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 -1.466 -2.250 -0.746 0.00 0.00 +0.216 C ATOM 44 O LIG 1 -1.408 -2.182 -1.968 0.00 0.00 -0.276 OA BRANCH 43 45 ATOM 45 C LIG 1 -0.322 -2.706 0.127 0.00 0.00 +0.124 C BRANCH 45 46 ATOM 46 C LIG 1 0.853 -3.210 -0.699 0.00 0.00 +0.169 C BRANCH 46 47 ATOM 47 O LIG 1 1.907 -3.643 0.166 0.00 0.00 -0.377 OA BRANCH 47 48 ATOM 48 C LIG 1 2.844 -2.615 0.488 0.00 0.00 +0.188 C BRANCH 48 49 ATOM 49 C LIG 1 3.982 -2.571 -0.536 0.00 0.00 +0.188 C BRANCH 49 50 ATOM 50 O LIG 1 4.932 -1.548 -0.229 0.00 0.00 -0.376 OA BRANCH 50 51 ATOM 51 C LIG 1 5.926 -1.937 0.729 0.00 0.00 +0.178 C BRANCH 51 52 ATOM 52 C LIG 1 7.061 -2.722 0.067 0.00 0.00 +0.132 C BRANCH 52 53 ATOM 53 N LIG 1 7.685 -1.956 -0.998 0.00 0.00 -0.313 N ATOM 54 H LIG 1 7.092 -1.286 -1.474 0.00 0.00 +0.149 HD ATOM 55 C LIG 1 8.780 -2.453 -1.666 0.00 0.00 +0.213 C ATOM 56 O LIG 1 9.368 -3.478 -1.335 0.00 0.00 -0.276 OA BRANCH 55 57 ATOM 57 C LIG 1 9.229 -1.600 -2.832 0.00 0.00 +0.096 C BRANCH 57 58 ATOM 58 C LIG 1 10.129 -0.448 -2.392 0.00 0.00 +0.009 C BRANCH 58 59 ATOM 59 C LIG 1 11.522 -0.933 -1.970 0.00 0.00 +0.002 C BRANCH 59 60 ATOM 60 C LIG 1 12.483 0.244 -1.746 0.00 0.00 +0.016 C BRANCH 60 61 ATOM 61 C LIG 1 13.932 -0.210 -1.481 0.00 0.00 +0.069 C ATOM 62 C LIG 1 14.976 0.917 -1.383 0.00 0.00 +0.108 C ATOM 63 C LIG 1 15.017 1.478 0.051 0.00 0.00 +0.105 C ATOM 64 N LIG 1 14.401 2.780 -0.077 0.00 0.00 -0.294 N ATOM 65 H LIG 1 14.439 3.511 0.622 0.00 0.00 +0.151 HD ATOM 66 C LIG 1 14.375 3.174 -1.402 0.00 0.00 +0.300 C ATOM 67 O LIG 1 14.134 4.296 -1.802 0.00 0.00 -0.253 OA ATOM 68 C LIG 1 14.316 0.546 1.030 0.00 0.00 +0.093 C ATOM 69 N LIG 1 14.700 2.085 -2.181 0.00 0.00 -0.294 N ATOM 70 H LIG 1 14.777 2.169 -3.188 0.00 0.00 +0.151 HD ATOM 71 S LIG 1 14.106 -1.015 0.142 0.00 0.00 -0.154 S ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 55 57 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 22