REMARK Name = BDB062402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.228 -0.659 -2.165 0.00 0.00 +0.019 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.198 -1.977 -1.381 0.00 0.00 +0.104 C BRANCH 2 3 ATOM 3 N LIG 1 -0.698 -1.846 -0.024 0.00 0.00 -0.311 N ATOM 4 H LIG 1 0.303 -1.924 0.110 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -1.302 -1.214 1.035 0.00 0.00 +0.244 C ATOM 6 O LIG 1 -0.632 -0.795 1.975 0.00 0.00 -0.270 OA BRANCH 5 7 ATOM 7 C LIG 1 -2.766 -1.028 1.051 0.00 0.00 +0.037 A ATOM 8 C LIG 1 -3.626 -2.121 0.920 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -5.007 -1.929 1.010 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -5.540 -0.653 1.252 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -4.659 0.433 1.395 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -3.278 0.246 1.305 0.00 0.00 +0.013 A BRANCH 10 13 ATOM 13 C LIG 1 -6.987 -0.458 1.379 0.00 0.00 -0.016 A ATOM 14 C LIG 1 -7.775 -0.166 0.257 0.00 0.00 +0.033 A ATOM 15 C LIG 1 -9.148 0.033 0.396 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -9.773 -0.067 1.664 0.00 0.00 +0.051 A ATOM 17 C LIG 1 -8.981 -0.359 2.778 0.00 0.00 +0.025 A ATOM 18 C LIG 1 -7.603 -0.551 2.636 0.00 0.00 +0.010 A BRANCH 16 19 ATOM 19 N LIG 1 -11.177 0.098 1.736 0.00 0.00 -0.326 N ATOM 20 C LIG 1 -11.895 -1.193 1.579 0.00 0.00 +0.120 C ATOM 21 C LIG 1 -13.312 -1.148 2.215 0.00 0.00 +0.103 C ATOM 22 N LIG 1 -14.024 0.144 2.117 0.00 0.00 -0.302 NA ATOM 23 C LIG 1 -14.451 0.401 0.742 0.00 0.00 +0.105 C ATOM 24 C LIG 1 -13.170 1.252 2.619 0.00 0.00 +0.103 C ATOM 25 C LIG 1 -11.678 0.907 2.862 0.00 0.00 +0.120 C ENDBRANCH 16 19 BRANCH 15 26 ATOM 26 N LIG 1 -10.007 0.378 -0.664 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -10.956 0.546 -0.333 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 -9.727 0.482 -2.002 0.00 0.00 +0.250 C ATOM 29 O LIG 1 -8.668 0.278 -2.577 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 -10.936 0.879 -2.774 0.00 0.00 +0.065 A ATOM 31 C LIG 1 -11.820 -0.094 -3.403 0.00 0.00 +0.073 A ATOM 32 C LIG 1 -12.932 0.337 -4.027 0.00 0.00 +0.083 A ATOM 33 C LIG 1 -13.254 1.786 -4.081 0.00 0.00 +0.249 A ATOM 34 O LIG 1 -14.276 2.188 -4.622 0.00 0.00 -0.268 OA ATOM 35 N LIG 1 -12.346 2.622 -3.479 0.00 0.00 -0.328 N ATOM 36 H LIG 1 -12.564 3.610 -3.521 0.00 0.00 +0.168 HD ATOM 37 C LIG 1 -11.215 2.189 -2.836 0.00 0.00 +0.099 A BRANCH 31 38 ATOM 38 C LIG 1 -11.459 -1.544 -3.317 0.00 0.00 +0.418 C ATOM 39 F LIG 1 -12.409 -2.340 -3.878 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -10.300 -1.829 -3.952 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -11.335 -1.958 -2.031 0.00 0.00 -0.166 F ENDBRANCH 31 38 ENDBRANCH 28 30 ENDBRANCH 15 26 ENDBRANCH 10 13 ENDBRANCH 5 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 42 ATOM 42 C LIG 1 0.132 -0.166 -2.689 0.00 0.00 +0.002 C BRANCH 42 43 ATOM 43 C LIG 1 1.187 0.202 -1.643 0.00 0.00 +0.001 C BRANCH 43 44 ATOM 44 C LIG 1 0.783 1.379 -0.749 0.00 0.00 +0.009 C BRANCH 44 45 ATOM 45 C LIG 1 1.597 1.436 0.540 0.00 0.00 +0.096 C BRANCH 45 48 ATOM 46 N LIG 1 3.828 1.376 1.439 0.00 0.00 -0.304 N ATOM 47 H LIG 1 3.456 0.613 1.993 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 3.069 1.733 0.343 0.00 0.00 +0.214 C ATOM 49 O LIG 1 3.534 2.250 -0.668 0.00 0.00 -0.276 OA BRANCH 46 50 ATOM 50 C LIG 1 5.292 1.454 1.385 0.00 0.00 +0.164 C BRANCH 50 53 ATOM 51 C LIG 1 7.216 -0.840 -1.086 0.00 0.00 +0.164 C ATOM 52 N LIG 1 6.699 0.318 -0.363 0.00 0.00 -0.286 N ATOM 53 C LIG 1 5.756 0.177 0.628 0.00 0.00 +0.237 C ATOM 54 O LIG 1 5.273 -0.929 0.894 0.00 0.00 -0.274 OA ATOM 55 C LIG 1 7.218 1.561 -0.913 0.00 0.00 +0.140 C ATOM 56 C LIG 1 8.167 1.136 -2.035 0.00 0.00 +0.134 C ATOM 57 C LIG 1 7.670 -0.254 -2.419 0.00 0.00 +0.065 C BRANCH 51 60 ATOM 58 N LIG 1 8.969 -2.559 -0.999 0.00 0.00 -0.310 N ATOM 59 H LIG 1 8.468 -2.981 -1.768 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 8.389 -1.499 -0.324 0.00 0.00 +0.234 C ATOM 61 O LIG 1 8.780 -1.116 0.776 0.00 0.00 -0.274 OA BRANCH 58 62 ATOM 62 C LIG 1 10.065 -3.305 -0.421 0.00 0.00 +0.139 C BRANCH 62 66 ATOM 63 C LIG 1 13.760 -1.048 -0.407 0.00 0.00 -0.010 A ATOM 64 C LIG 1 13.273 -1.630 0.768 0.00 0.00 +0.009 A ATOM 65 C LIG 1 12.083 -2.362 0.754 0.00 0.00 +0.006 A ATOM 66 C LIG 1 11.360 -2.532 -0.435 0.00 0.00 -0.030 A ATOM 67 C LIG 1 11.860 -1.964 -1.613 0.00 0.00 +0.006 A ATOM 68 C LIG 1 13.046 -1.222 -1.598 0.00 0.00 +0.009 A BRANCH 63 71 ATOM 69 C LIG 1 14.037 2.138 -0.706 0.00 0.00 +0.067 C ATOM 70 C LIG 1 15.121 1.140 -0.522 0.00 0.00 +0.053 A ATOM 71 C LIG 1 14.971 -0.233 -0.387 0.00 0.00 +0.042 A ATOM 72 S LIG 1 16.507 -0.968 -0.170 0.00 0.00 -0.075 S ATOM 73 C LIG 1 17.241 0.576 -0.275 0.00 0.00 +0.156 A ATOM 74 N LIG 1 16.430 1.594 -0.461 0.00 0.00 -0.252 NA ENDBRANCH 63 71 ENDBRANCH 62 66 ENDBRANCH 58 62 ENDBRANCH 51 60 BRANCH 56 75 ATOM 75 O LIG 1 8.133 2.002 -3.159 0.00 0.00 -0.390 OA ATOM 76 H LIG 1 7.205 2.145 -3.414 0.00 0.00 +0.210 HD ENDBRANCH 56 75 ENDBRANCH 50 53 BRANCH 50 77 ATOM 77 C LIG 1 5.918 1.605 2.809 0.00 0.00 -0.011 C ATOM 78 C LIG 1 5.317 2.850 3.503 0.00 0.00 +0.013 C ATOM 79 C LIG 1 5.660 0.382 3.709 0.00 0.00 +0.013 C ATOM 80 C LIG 1 7.441 1.822 2.709 0.00 0.00 +0.013 C ENDBRANCH 50 77 ENDBRANCH 46 50 ENDBRANCH 45 48 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 21