REMARK Name = BDB040994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -7.664 -0.447 2.011 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -6.872 0.315 1.145 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -6.968 0.289 -0.230 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -5.809 0.950 -0.705 0.00 0.00 +0.086 A ATOM 5 N LIG 1 -5.082 1.434 0.319 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -8.048 -0.429 -0.954 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -8.585 -1.577 -0.083 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -5.874 1.250 1.416 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -8.651 -1.273 1.439 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -9.500 -1.853 2.132 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -9.049 0.651 -1.353 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -9.835 1.356 -0.422 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -10.736 2.336 -0.849 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -10.862 2.611 -2.205 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -11.725 3.551 -2.612 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -10.111 1.923 -3.146 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -9.210 0.945 -2.722 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -5.706 2.123 2.520 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.432 2.626 2.811 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.254 3.516 3.872 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.353 3.930 4.625 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.631 3.470 4.311 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -6.814 2.571 3.257 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -9.894 -2.109 -0.487 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -10.467 -2.447 0.282 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -10.096 -2.649 -1.736 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -9.248 -2.617 -2.620 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -11.415 -3.298 -1.977 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -12.559 -2.945 -1.251 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -13.795 -3.560 -1.521 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -13.866 -4.536 -2.525 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -12.731 -4.882 -3.257 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -11.509 -4.261 -2.989 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -15.014 -3.177 -0.719 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -16.185 -3.603 -1.267 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -14.977 -3.685 0.543 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -15.140 -1.828 -0.571 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -6.566 -1.908 3.669 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -7.407 -0.658 3.437 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -5.376 1.124 -2.136 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 N LIG 1 -4.022 1.635 -2.171 0.00 0.00 -0.310 N ATOM 42 H LIG 1 -3.883 2.441 -1.576 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 -2.955 0.777 -2.299 0.00 0.00 +0.216 C ATOM 44 O LIG 1 -3.058 -0.390 -2.662 0.00 0.00 -0.276 OA BRANCH 43 45 ATOM 45 C LIG 1 -1.627 1.433 -2.004 0.00 0.00 +0.124 C BRANCH 45 46 ATOM 46 C LIG 1 -0.632 0.425 -1.442 0.00 0.00 +0.169 C BRANCH 46 47 ATOM 47 O LIG 1 0.506 1.109 -0.901 0.00 0.00 -0.377 OA BRANCH 47 48 ATOM 48 C LIG 1 0.316 1.507 0.467 0.00 0.00 +0.188 C BRANCH 48 49 ATOM 49 C LIG 1 1.314 2.608 0.828 0.00 0.00 +0.188 C BRANCH 49 50 ATOM 50 O LIG 1 2.615 2.139 1.186 0.00 0.00 -0.375 OA BRANCH 50 51 ATOM 51 C LIG 1 3.359 1.538 0.127 0.00 0.00 +0.188 C BRANCH 51 52 ATOM 52 C LIG 1 3.447 0.017 0.300 0.00 0.00 +0.188 C BRANCH 52 53 ATOM 53 O LIG 1 3.940 -0.344 1.598 0.00 0.00 -0.375 OA BRANCH 53 54 ATOM 54 C LIG 1 5.273 -0.855 1.626 0.00 0.00 +0.188 C BRANCH 54 55 ATOM 55 C LIG 1 6.335 0.232 1.475 0.00 0.00 +0.188 C BRANCH 55 56 ATOM 56 O LIG 1 7.657 -0.304 1.611 0.00 0.00 -0.376 OA BRANCH 56 57 ATOM 57 C LIG 1 8.199 -0.804 0.380 0.00 0.00 +0.178 C BRANCH 57 58 ATOM 58 C LIG 1 8.872 0.322 -0.406 0.00 0.00 +0.132 C BRANCH 58 59 ATOM 59 N LIG 1 9.960 0.921 0.344 0.00 0.00 -0.313 N ATOM 60 H LIG 1 9.862 0.915 1.352 0.00 0.00 +0.149 HD ATOM 61 C LIG 1 10.723 1.915 -0.217 0.00 0.00 +0.213 C ATOM 62 O LIG 1 10.596 2.286 -1.379 0.00 0.00 -0.276 OA BRANCH 61 63 ATOM 63 C LIG 1 11.737 2.537 0.725 0.00 0.00 +0.096 C BRANCH 63 64 ATOM 64 C LIG 1 12.750 1.547 1.310 0.00 0.00 +0.009 C BRANCH 64 65 ATOM 65 C LIG 1 13.909 1.165 0.378 0.00 0.00 +0.002 C BRANCH 65 66 ATOM 66 C LIG 1 13.468 0.450 -0.904 0.00 0.00 +0.016 C BRANCH 66 67 ATOM 67 C LIG 1 14.551 -0.289 -1.698 0.00 0.00 +0.069 C ATOM 68 C LIG 1 15.083 -1.541 -1.026 0.00 0.00 +0.108 C ATOM 69 C LIG 1 16.277 -1.953 -1.874 0.00 0.00 +0.105 C ATOM 70 N LIG 1 16.539 -3.262 -1.358 0.00 0.00 -0.294 N ATOM 71 H LIG 1 17.191 -3.919 -1.766 0.00 0.00 +0.151 HD ATOM 72 C LIG 1 15.289 -3.811 -1.017 0.00 0.00 +0.300 C ATOM 73 O LIG 1 15.060 -4.982 -0.790 0.00 0.00 -0.253 OA ATOM 74 C LIG 1 17.251 -0.806 -1.758 0.00 0.00 +0.093 C ATOM 75 N LIG 1 14.350 -2.768 -1.004 0.00 0.00 -0.294 N ATOM 76 H LIG 1 13.486 -2.930 -0.502 0.00 0.00 +0.151 HD ATOM 77 S LIG 1 16.129 0.646 -1.975 0.00 0.00 -0.154 S ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 61 63 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 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 28