REMARK Name = BDB038307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.548 0.476 -0.400 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.088 0.123 -1.680 0.00 0.00 +0.136 A ATOM 3 F LIG 1 -1.954 -0.037 -2.692 0.00 0.00 -0.205 F ATOM 4 C LIG 1 0.270 -0.058 -1.968 0.00 0.00 +0.087 A ATOM 5 C LIG 1 1.222 0.121 -0.971 0.00 0.00 +0.158 A ATOM 6 C LIG 1 0.785 0.478 0.307 0.00 0.00 +0.166 A ATOM 7 F LIG 1 1.676 0.655 1.295 0.00 0.00 -0.202 F ATOM 8 C LIG 1 -0.569 0.656 0.592 0.00 0.00 +0.055 A ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -5.351 0.177 -0.340 0.00 0.00 -0.003 A ATOM 10 C LIG 1 -5.633 1.151 0.631 0.00 0.00 +0.053 A ATOM 11 C LIG 1 -4.534 1.804 1.199 0.00 0.00 +0.134 A ATOM 12 N LIG 1 -3.238 1.583 0.876 0.00 0.00 -0.253 NA ATOM 13 C LIG 1 -2.976 0.667 -0.084 0.00 0.00 +0.074 A ATOM 14 C LIG 1 -4.006 -0.045 -0.700 0.00 0.00 +0.035 A BRANCH 10 15 ATOM 15 N LIG 1 -6.965 1.418 1.004 0.00 0.00 -0.327 N ATOM 16 C LIG 1 -7.326 2.848 1.040 0.00 0.00 +0.129 C ATOM 17 C LIG 1 -8.894 2.990 1.002 0.00 0.00 +0.064 C ATOM 18 C LIG 1 -9.552 1.766 1.698 0.00 0.00 +0.028 C ATOM 19 C LIG 1 -8.664 1.193 2.801 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -7.339 0.674 2.228 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 -9.288 4.213 1.746 0.00 0.00 -0.321 NA ATOM 22 H LIG 1 -8.854 5.022 1.295 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 -8.916 4.189 2.695 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 -9.359 3.105 -0.484 0.00 0.00 +0.202 C BRANCH 24 25 ATOM 25 C LIG 1 -10.881 3.087 -0.689 0.00 0.00 +0.371 C ATOM 26 F LIG 1 -11.412 4.287 -0.335 0.00 0.00 -0.206 F ATOM 27 F LIG 1 -11.147 2.947 -2.017 0.00 0.00 -0.206 F ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 O LIG 1 -8.805 4.323 -1.048 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 -9.517 4.992 -0.990 0.00 0.00 +0.210 HD ENDBRANCH 24 28 ENDBRANCH 17 24 ENDBRANCH 10 15 BRANCH 9 30 ATOM 30 C LIG 1 -6.470 -0.543 -1.062 0.00 0.00 +0.161 C BRANCH 30 35 ATOM 31 C LIG 1 -6.055 -5.303 -0.235 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -6.023 -4.116 -0.987 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -5.740 -3.862 -2.315 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 -5.883 -2.560 -2.444 0.00 0.00 +0.202 A ATOM 35 N LIG 1 -6.213 -1.960 -1.256 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -6.319 -2.943 -0.310 0.00 0.00 +0.166 A ATOM 37 N LIG 1 -6.636 -2.814 0.989 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -6.620 -4.011 1.607 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -6.345 -5.226 1.083 0.00 0.00 -0.219 NA BRANCH 31 40 ATOM 40 N LIG 1 -5.786 -6.553 -0.776 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -5.265 -6.516 -1.646 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -5.494 -7.221 -0.076 0.00 0.00 +0.144 HD ENDBRANCH 31 40 ENDBRANCH 30 35 ENDBRANCH 9 30 ENDBRANCH 1 13 BRANCH 5 43 ATOM 43 O LIG 1 2.572 -0.030 -1.109 0.00 0.00 -0.489 OA BRANCH 43 44 ATOM 44 C LIG 1 3.124 -0.325 -2.391 0.00 0.00 +0.229 C BRANCH 44 45 ATOM 45 C LIG 1 3.082 -1.824 -2.701 0.00 0.00 +0.041 C BRANCH 45 46 ATOM 46 C LIG 1 4.382 -2.582 -2.402 0.00 0.00 +0.005 C BRANCH 46 47 ATOM 47 C LIG 1 4.589 -3.035 -0.951 0.00 0.00 +0.019 C BRANCH 47 48 ATOM 48 C LIG 1 4.910 -1.938 0.065 0.00 0.00 +0.101 C BRANCH 48 49 ATOM 49 N LIG 1 6.069 -1.167 -0.373 0.00 0.00 -0.343 N ATOM 50 H LIG 1 6.872 -1.769 -0.587 0.00 0.00 +0.146 HD BRANCH 49 51 ATOM 51 C LIG 1 6.467 -0.061 0.386 0.00 0.00 +0.040 A ATOM 52 C LIG 1 7.801 0.325 0.446 0.00 0.00 +0.070 A ATOM 53 C LIG 1 8.999 -0.324 -0.092 0.00 0.00 +0.256 C ATOM 54 N LIG 1 10.064 0.479 0.217 0.00 0.00 -0.222 N ATOM 55 C LIG 1 9.677 1.541 0.987 0.00 0.00 +0.255 C ATOM 56 O LIG 1 10.364 2.398 1.510 0.00 0.00 -0.270 OA ATOM 57 O LIG 1 9.002 -1.391 -0.681 0.00 0.00 -0.269 OA ATOM 58 C LIG 1 8.224 1.463 1.113 0.00 0.00 +0.051 A ATOM 59 C LIG 1 7.347 2.307 1.760 0.00 0.00 +0.014 A ATOM 60 C LIG 1 5.995 1.973 1.700 0.00 0.00 +0.003 A ATOM 61 C LIG 1 5.564 0.814 1.012 0.00 0.00 +0.024 A BRANCH 54 62 ATOM 62 C LIG 1 11.442 0.086 -0.030 0.00 0.00 +0.171 C ATOM 63 C LIG 1 12.034 -0.524 1.245 0.00 0.00 +0.240 C ATOM 64 O LIG 1 11.360 -1.011 2.150 0.00 0.00 -0.273 OA ATOM 65 N LIG 1 13.410 -0.563 1.303 0.00 0.00 -0.255 N ATOM 66 H LIG 1 13.803 -0.971 2.141 0.00 0.00 +0.158 HD ATOM 67 C LIG 1 14.306 0.030 0.450 0.00 0.00 +0.219 C ATOM 68 O LIG 1 15.512 -0.009 0.670 0.00 0.00 -0.275 OA ATOM 69 C LIG 1 13.733 0.673 -0.793 0.00 0.00 +0.098 C ATOM 70 C LIG 1 12.335 1.216 -0.537 0.00 0.00 +0.041 C ENDBRANCH 54 62 ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 5 43 TORSDOF 18